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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (77)transporters (1) Show 78 proteins XML

enzymes (77)transporters (1) Show 78 proteins

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2008-09-12 01:30:46 UTC

Update Date

2022-03-07 02:50:01 UTC

HMDB ID

HMDB0008065

Secondary Accession Numbers

HMDB08065

Metabolite Identification

Common Name

PC(18:1(11Z)/14:1(9Z))

Description

PC(18:1(11Z)/14:1(9Z)) is a phosphatidylcholine (PC or GPCho). It is a glycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphocholines can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PC(18:1(11Z)/14:1(9Z)), in particular, consists of one chain of vaccenic acid at the C-1 position and one chain of myristoleic acid at the C-2 position. The vaccenic acid moiety is derived from butter fat and animal fat, while the myristoleic acid moiety is derived from milk fats. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling.While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PCs can be synthesized via three different routes. In one route, choline is activated first by phosphorylation and then by coupling to CDP prior to attachment to phosphatidic acid. PCs can also synthesized by the addition of choline to CDP-activated 1,2-diacylglycerol. A third route to PC synthesis involves the conversion of either PS or PE to PC.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652303252017062D          

 51 50  0  0  1  0            999 V2000
   18.1743   -9.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4691   -9.5854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7639   -9.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8795   -9.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0587   -9.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4691  -10.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5846   -9.1783    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.9918   -9.8835    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.1775   -8.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2898   -8.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9949   -9.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7002   -8.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4053   -9.1783    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.9982   -9.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0580   -8.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1105   -9.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1982   -9.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9126   -9.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6271   -9.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3416   -9.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0561   -9.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7706   -9.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4851   -9.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1995   -9.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9140   -9.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285   -9.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3429   -9.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0574   -9.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7719   -9.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4864   -9.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2009   -9.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9153   -9.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6298   -9.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3443   -9.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3443   -8.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4664  -10.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1808  -10.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8953  -10.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6098  -10.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3243  -10.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0388  -10.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7533  -10.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4677  -10.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1822  -10.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8967  -10.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6111  -10.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3256  -10.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0401  -10.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7546  -10.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7546  -11.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3270  -10.2242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  6  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
  5 34  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49  6  1  0  0  0  0
 49 50  2  0  0  0  0
  2 51  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END

HMDB0008065
     RDKit          3D
PC(18:1(11Z)/14:1(9Z))
126125  0  0  0  0  0  0  0  0999 V2000
   -1.6541    7.2278    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938    6.1530    1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6997    5.8529    0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3548    4.7738    1.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7247    4.5097    0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2224    3.3987    0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4265    2.1520    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0266    1.0767    1.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3487   -0.2437    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3290   -0.8488   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6906   -2.2416   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7295   -2.7910   -1.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2398   -4.1690   -1.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609   -4.4481   -1.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708   -5.6816   -0.9932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781   -3.6024   -1.2293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -4.0975   -0.8710 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0939   -3.3807    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298   -3.8412    0.7782 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144   -3.1858    1.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946   -2.2286    2.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0447   -3.5149    2.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1519   -4.1599    1.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0236   -3.5349    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544   -2.8412   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9013   -1.4960   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4961   -1.0831   -1.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784    0.2519   -1.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5918    0.4094   -0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.7310   -0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0129    2.4351   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9245    2.1221    0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088    0.8059    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7392    0.7609    2.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003    1.4837    3.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4910    1.3367    4.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314    2.0487    5.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1569    1.8566    7.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839   -4.0994   -2.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6269   -4.6026   -1.9172 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5491   -4.6501   -3.3522 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.9446   -5.0989   -3.0457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424   -5.8743   -4.3156 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.4704   -3.2283   -4.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433   -2.8216   -4.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5401   -1.5465   -5.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7451   -0.9910   -5.9802 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.4391    0.3877   -6.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2133   -1.6772   -7.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8258   -0.9102   -5.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3394    8.0611    0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907    6.8539   -0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4192    7.6067   -0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2509    6.4267    2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894    5.2371    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493    5.5563   -0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3069    6.7883    0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6798    3.9301    1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4691    5.2805    2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4092    5.3807    1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2866    3.3523    0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4826    1.8322   -0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3747    2.2608    0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1195    0.9636    1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0071    1.4639    2.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8937   -0.9348    1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3338   -0.1512    1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6908   -0.1962   -0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3505   -0.9461   -0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6467   -2.1721    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2923   -2.8610    0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7559   -2.6321   -1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0677   -2.0968   -2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4574   -4.4572   -2.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9592   -4.8546   -1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6026   -5.1704   -0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226   -3.4725    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2489   -2.3139   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4201   -2.5230    3.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7410   -4.0866    3.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714   -5.1946    1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418   -4.5818    2.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7152   -4.3771    0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7980   -2.8927    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8382   -3.4989   -0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3903   -2.6782   -0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1114   -1.3800    0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7676   -0.7786    0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272   -1.9035   -1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4223   -1.1963   -2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656    1.0964   -1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364    0.3880   -2.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8108    0.0053    0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9614   -0.3615   -1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0075    1.8655   -2.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9824    2.4118   -0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273    3.4919   -0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7215    2.8691    0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5043   -0.0357    0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0355    0.5168    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8321   -0.3249    2.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2468    1.1418    2.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7790    1.0188    3.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8947    2.5531    2.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4706    1.7050    4.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5063    0.2453    4.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6560    3.0954    5.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4850    1.4808    5.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0597    1.9885    7.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4241    0.8627    7.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6492    2.6878    7.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1622   -4.6087   -2.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843   -3.0312   -2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4846   -2.7922   -3.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0719   -3.5900   -5.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381   -0.7536   -4.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514   -1.7677   -6.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7177    0.7675   -5.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8754    0.3270   -7.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3431    1.0100   -6.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2665   -1.3326   -7.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1909   -2.7671   -7.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6262   -1.2890   -8.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5053   -0.3479   -4.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6105   -0.2615   -5.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3062   -1.8659   -4.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
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 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
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 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 17 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
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 46 47  1  0
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 13 75  1  0
 17 76  1  1
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 18 78  1  0
 22 79  1  0
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 27 89  1  0
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 29 93  1  0
 29 94  1  0
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 30 96  1  0
 31 97  1  0
 32 98  1  0
 33 99  1  0
 33100  1  0
 34101  1  0
 34102  1  0
 35103  1  0
 35104  1  0
 36105  1  0
 36106  1  0
 37107  1  0
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 38109  1  0
 38110  1  0
 38111  1  0
 39112  1  0
 39113  1  0
 45114  1  0
 45115  1  0
 46116  1  0
 46117  1  0
 48118  1  0
 48119  1  0
 48120  1  0
 49121  1  0
 49122  1  0
 49123  1  0
 50124  1  0
 50125  1  0
 50126  1  0
M  CHG  2  43  -1  47   1
M  END


  Mrv1652303252017062D          

 51 50  0  0  1  0            999 V2000
   18.1743   -9.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4691   -9.5854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7639   -9.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8795   -9.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0587   -9.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4691  -10.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5846   -9.1783    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.9918   -9.8835    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.1775   -8.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2898   -8.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9949   -9.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7002   -8.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4053   -9.1783    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.9982   -9.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0580   -8.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1105   -9.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1982   -9.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9126   -9.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6271   -9.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3416   -9.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0561   -9.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7706   -9.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4851   -9.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1995   -9.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9140   -9.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285   -9.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3429   -9.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0574   -9.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7719   -9.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4864   -9.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2009   -9.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9153   -9.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6298   -9.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3443   -9.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3443   -8.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4664  -10.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1808  -10.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8953  -10.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6098  -10.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3243  -10.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0388  -10.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7533  -10.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4677  -10.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1822  -10.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8967  -10.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6111  -10.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3256  -10.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0401  -10.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7546  -10.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7546  -11.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3270  -10.2242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  6  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
  5 34  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49  6  1  0  0  0  0
 49 50  2  0  0  0  0
  2 51  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
HMDB0008065

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCC\C=C/CCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-22-17-15-13-11-9-7-2/h13,15-16,18,38H,6-12,14,17,19-37H2,1-5H3/b15-13-,18-16-/t38-/m1/s1

> <INCHI_KEY>
KVLXYLCYQNSPQA-MIXVWNHBSA-N

> <FORMULA>
C40H76NO8P

> <MOLECULAR_WEIGHT>
730.0071

> <EXACT_MASS>
729.530854925

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
88.04554726529673

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl phosphono]oxy}ethyl)azanium

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
7.389953065861587

> <ALOGPS_LOGS>
-7.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169722

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
218.09830000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.90e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-{[(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl phosphono]oxy}ethyl)azanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0008065
     RDKit          3D
PC(18:1(11Z)/14:1(9Z))
126125  0  0  0  0  0  0  0  0999 V2000
   -1.6541    7.2278    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938    6.1530    1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6997    5.8529    0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3548    4.7738    1.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7247    4.5097    0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2224    3.3987    0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4265    2.1520    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0266    1.0767    1.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3487   -0.2437    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3290   -0.8488   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6906   -2.2416   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7295   -2.7910   -1.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2398   -4.1690   -1.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609   -4.4481   -1.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708   -5.6816   -0.9932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781   -3.6024   -1.2293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -4.0975   -0.8710 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0939   -3.3807    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298   -3.8412    0.7782 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144   -3.1858    1.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946   -2.2286    2.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0447   -3.5149    2.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1519   -4.1599    1.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0236   -3.5349    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544   -2.8412   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9013   -1.4960   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4961   -1.0831   -1.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784    0.2519   -1.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5918    0.4094   -0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.7310   -0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0129    2.4351   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9245    2.1221    0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088    0.8059    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7392    0.7609    2.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003    1.4837    3.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4910    1.3367    4.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314    2.0487    5.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1569    1.8566    7.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839   -4.0994   -2.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6269   -4.6026   -1.9172 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8424   -5.8743   -4.3156 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.4704   -3.2283   -4.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433   -2.8216   -4.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5401   -1.5465   -5.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7451   -0.9910   -5.9802 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.4391    0.3877   -6.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2133   -1.6772   -7.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8258   -0.9102   -5.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3394    8.0611    0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907    6.8539   -0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4192    7.6067   -0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2509    6.4267    2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894    5.2371    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493    5.5563   -0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3069    6.7883    0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6798    3.9301    1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4691    5.2805    2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4092    5.3807    1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2866    3.3523    0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4826    1.8322   -0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3747    2.2608    0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1195    0.9636    1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0071    1.4639    2.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8937   -0.9348    1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3338   -0.1512    1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6908   -0.1962   -0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3505   -0.9461   -0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6467   -2.1721    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2923   -2.8610    0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7559   -2.6321   -1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0677   -2.0968   -2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4574   -4.4572   -2.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9592   -4.8546   -1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6026   -5.1704   -0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226   -3.4725    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2489   -2.3139   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4201   -2.5230    3.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7410   -4.0866    3.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714   -5.1946    1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418   -4.5818    2.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7152   -4.3771    0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7980   -2.8927    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8382   -3.4989   -0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3903   -2.6782   -0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1114   -1.3800    0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7676   -0.7786    0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272   -1.9035   -1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4223   -1.1963   -2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656    1.0964   -1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364    0.3880   -2.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8108    0.0053    0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9614   -0.3615   -1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0075    1.8655   -2.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9824    2.4118   -0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273    3.4919   -0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7215    2.8691    0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5043   -0.0357    0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0355    0.5168    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8321   -0.3249    2.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2468    1.1418    2.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7790    1.0188    3.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8947    2.5531    2.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4706    1.7050    4.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5063    0.2453    4.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6560    3.0954    5.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4850    1.4808    5.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0597    1.9885    7.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4241    0.8627    7.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6492    2.6878    7.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1622   -4.6087   -2.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843   -3.0312   -2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4846   -2.7922   -3.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0719   -3.5900   -5.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381   -0.7536   -4.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514   -1.7677   -6.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7177    0.7675   -5.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8754    0.3270   -7.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3431    1.0100   -6.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2665   -1.3326   -7.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1909   -2.7671   -7.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6262   -1.2890   -8.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5053   -0.3479   -4.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6105   -0.2615   -5.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3062   -1.8659   -4.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 17 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 41 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 47 50  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  0
  6 61  1  0
  7 62  1  0
  7 63  1  0
  8 64  1  0
  8 65  1  0
  9 66  1  0
  9 67  1  0
 10 68  1  0
 10 69  1  0
 11 70  1  0
 11 71  1  0
 12 72  1  0
 12 73  1  0
 13 74  1  0
 13 75  1  0
 17 76  1  1
 18 77  1  0
 18 78  1  0
 22 79  1  0
 22 80  1  0
 23 81  1  0
 23 82  1  0
 24 83  1  0
 24 84  1  0
 25 85  1  0
 25 86  1  0
 26 87  1  0
 26 88  1  0
 27 89  1  0
 27 90  1  0
 28 91  1  0
 28 92  1  0
 29 93  1  0
 29 94  1  0
 30 95  1  0
 30 96  1  0
 31 97  1  0
 32 98  1  0
 33 99  1  0
 33100  1  0
 34101  1  0
 34102  1  0
 35103  1  0
 35104  1  0
 36105  1  0
 36106  1  0
 37107  1  0
 37108  1  0
 38109  1  0
 38110  1  0
 38111  1  0
 39112  1  0
 39113  1  0
 45114  1  0
 45115  1  0
 46116  1  0
 46117  1  0
 48118  1  0
 48119  1  0
 48120  1  0
 49121  1  0
 49122  1  0
 49123  1  0
 50124  1  0
 50125  1  0
 50126  1  0
M  CHG  2  43  -1  47   1
M  END

HEADER    PROTEIN                                 25-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAR-20         0                                  
HETATM    1  C   UNK     0      33.925 -17.133   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      32.609 -17.893   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      31.293 -17.133   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      35.242 -17.893   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      29.976 -17.893   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      32.609 -19.413   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      36.558 -17.133   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      37.318 -18.449   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0      35.798 -15.816   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      37.874 -16.373   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      39.190 -17.133   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      40.507 -16.373   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      41.823 -17.133   0.000  0.00  0.00           N+1
HETATM   14  C   UNK     0      41.063 -18.449   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      43.042 -15.541   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      43.140 -17.893   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.970 -17.123   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.304 -17.893   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.637 -17.123   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.971 -17.893   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.305 -17.123   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.638 -17.893   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.972 -17.123   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.306 -17.123   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.639 -17.893   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.973 -17.123   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.307 -17.893   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.640 -17.123   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.974 -17.893   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      23.308 -17.123   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      24.642 -17.893   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      25.975 -17.123   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      27.309 -17.893   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      28.643 -17.123   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      28.643 -15.583   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      13.937 -20.183   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.271 -19.413   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.605 -20.183   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.938 -19.413   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      19.272 -20.183   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.606 -20.183   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      21.939 -19.413   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      23.273 -20.183   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      24.607 -19.413   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      25.941 -20.183   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      27.274 -19.413   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      28.608 -20.183   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      29.942 -19.413   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      31.275 -20.183   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      31.275 -21.723   0.000  0.00  0.00           O+0
HETATM   51  H   UNK     0      34.210 -19.085   0.000  0.00  0.00           H+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6   51                                             
CONECT    3    2    5                                                       
CONECT    4    1    7                                                       
CONECT    5    3   34                                                       
CONECT    6    2   49                                                       
CONECT    7    4    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17   18                                                            
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35    5                                                  
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48    6   50                                                  
CONECT   50   49                                                            
CONECT   51    2                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  100    0
END

COMPND    HMDB0008065
HETATM    1  C1  UNL     1      -1.654   7.228   0.183  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.294   6.153   1.042  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.700   5.853   0.585  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.355   4.774   1.445  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.725   4.510   0.984  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.222   3.399   0.553  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.426   2.152   0.459  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.027   1.077   1.318  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.349  -0.244   1.291  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.329  -0.849  -0.091  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.691  -2.242  -0.061  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.730  -2.791  -1.467  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.240  -4.169  -1.634  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.861  -4.448  -1.290  1.00  0.00           C  
HETATM   15  O1  UNL     1      -2.571  -5.682  -0.993  1.00  0.00           O  
HETATM   16  O2  UNL     1      -1.778  -3.602  -1.229  1.00  0.00           O  
HETATM   17  C15 UNL     1      -0.470  -4.097  -0.871  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.094  -3.381   0.283  1.00  0.00           C  
HETATM   19  O3  UNL     1       1.330  -3.841   0.778  1.00  0.00           O  
HETATM   20  C17 UNL     1       1.814  -3.186   1.930  1.00  0.00           C  
HETATM   21  O4  UNL     1       1.095  -2.229   2.388  1.00  0.00           O  
HETATM   22  C18 UNL     1       3.045  -3.515   2.635  1.00  0.00           C  
HETATM   23  C19 UNL     1       4.152  -4.160   1.939  1.00  0.00           C  
HETATM   24  C20 UNL     1       5.024  -3.535   0.957  1.00  0.00           C  
HETATM   25  C21 UNL     1       4.554  -2.841  -0.235  1.00  0.00           C  
HETATM   26  C22 UNL     1       3.901  -1.496  -0.083  1.00  0.00           C  
HETATM   27  C23 UNL     1       3.496  -1.083  -1.505  1.00  0.00           C  
HETATM   28  C24 UNL     1       2.878   0.252  -1.606  1.00  0.00           C  
HETATM   29  C25 UNL     1       1.592   0.409  -0.764  1.00  0.00           C  
HETATM   30  C26 UNL     1       1.060   1.731  -0.946  1.00  0.00           C  
HETATM   31  C27 UNL     1      -0.013   2.435  -0.438  1.00  0.00           C  
HETATM   32  C28 UNL     1      -0.924   2.122   0.420  1.00  0.00           C  
HETATM   33  C29 UNL     1      -0.909   0.806   1.021  1.00  0.00           C  
HETATM   34  C30 UNL     1      -0.739   0.761   2.515  1.00  0.00           C  
HETATM   35  C31 UNL     1      -1.800   1.484   3.273  1.00  0.00           C  
HETATM   36  C32 UNL     1      -1.491   1.337   4.761  1.00  0.00           C  
HETATM   37  C33 UNL     1      -2.531   2.049   5.599  1.00  0.00           C  
HETATM   38  C34 UNL     1      -2.157   1.857   7.052  1.00  0.00           C  
HETATM   39  C35 UNL     1       0.384  -4.099  -2.136  1.00  0.00           C  
HETATM   40  O5  UNL     1       1.627  -4.603  -1.917  1.00  0.00           O  
HETATM   41  P1  UNL     1       2.549  -4.650  -3.352  1.00  0.00           P  
HETATM   42  O6  UNL     1       3.945  -5.099  -3.046  1.00  0.00           O  
HETATM   43  O7  UNL     1       1.842  -5.874  -4.316  1.00  0.00           O1-
HETATM   44  O8  UNL     1       2.470  -3.228  -4.220  1.00  0.00           O  
HETATM   45  C36 UNL     1       3.743  -2.822  -4.684  1.00  0.00           C  
HETATM   46  C37 UNL     1       3.540  -1.547  -5.436  1.00  0.00           C  
HETATM   47  N1  UNL     1       4.745  -0.991  -5.980  1.00  0.00           N1+
HETATM   48  C38 UNL     1       4.439   0.388  -6.381  1.00  0.00           C  
HETATM   49  C39 UNL     1       5.213  -1.677  -7.158  1.00  0.00           C  
HETATM   50  C40 UNL     1       5.826  -0.910  -5.035  1.00  0.00           C  
HETATM   51  H1  UNL     1      -1.339   8.061   0.829  1.00  0.00           H  
HETATM   52  H2  UNL     1      -0.791   6.854  -0.391  1.00  0.00           H  
HETATM   53  H3  UNL     1      -2.419   7.607  -0.537  1.00  0.00           H  
HETATM   54  H4  UNL     1      -2.251   6.427   2.121  1.00  0.00           H  
HETATM   55  H5  UNL     1      -1.689   5.237   0.913  1.00  0.00           H  
HETATM   56  H6  UNL     1      -3.649   5.556  -0.475  1.00  0.00           H  
HETATM   57  H7  UNL     1      -4.307   6.788   0.699  1.00  0.00           H  
HETATM   58  H8  UNL     1      -3.680   3.930   1.497  1.00  0.00           H  
HETATM   59  H9  UNL     1      -4.469   5.280   2.457  1.00  0.00           H  
HETATM   60  H10 UNL     1      -6.409   5.381   1.013  1.00  0.00           H  
HETATM   61  H11 UNL     1      -7.287   3.352   0.236  1.00  0.00           H  
HETATM   62  H12 UNL     1      -5.483   1.832  -0.624  1.00  0.00           H  
HETATM   63  H13 UNL     1      -4.375   2.261   0.738  1.00  0.00           H  
HETATM   64  H14 UNL     1      -7.119   0.964   1.109  1.00  0.00           H  
HETATM   65  H15 UNL     1      -6.007   1.464   2.381  1.00  0.00           H  
HETATM   66  H16 UNL     1      -5.894  -0.935   1.988  1.00  0.00           H  
HETATM   67  H17 UNL     1      -4.334  -0.151   1.696  1.00  0.00           H  
HETATM   68  H18 UNL     1      -4.691  -0.196  -0.726  1.00  0.00           H  
HETATM   69  H19 UNL     1      -6.350  -0.946  -0.460  1.00  0.00           H  
HETATM   70  H20 UNL     1      -3.647  -2.172   0.304  1.00  0.00           H  
HETATM   71  H21 UNL     1      -5.292  -2.861   0.606  1.00  0.00           H  
HETATM   72  H22 UNL     1      -5.756  -2.632  -1.886  1.00  0.00           H  
HETATM   73  H23 UNL     1      -4.068  -2.097  -2.066  1.00  0.00           H  
HETATM   74  H24 UNL     1      -4.457  -4.457  -2.720  1.00  0.00           H  
HETATM   75  H25 UNL     1      -4.959  -4.855  -1.073  1.00  0.00           H  
HETATM   76  H26 UNL     1      -0.603  -5.170  -0.633  1.00  0.00           H  
HETATM   77  H27 UNL     1      -0.623  -3.473   1.130  1.00  0.00           H  
HETATM   78  H28 UNL     1       0.249  -2.314  -0.002  1.00  0.00           H  
HETATM   79  H29 UNL     1       3.420  -2.523   3.082  1.00  0.00           H  
HETATM   80  H30 UNL     1       2.741  -4.087   3.571  1.00  0.00           H  
HETATM   81  H31 UNL     1       3.771  -5.195   1.520  1.00  0.00           H  
HETATM   82  H32 UNL     1       4.842  -4.582   2.788  1.00  0.00           H  
HETATM   83  H33 UNL     1       5.715  -4.377   0.571  1.00  0.00           H  
HETATM   84  H34 UNL     1       5.798  -2.893   1.528  1.00  0.00           H  
HETATM   85  H35 UNL     1       3.838  -3.499  -0.814  1.00  0.00           H  
HETATM   86  H36 UNL     1       5.390  -2.678  -0.997  1.00  0.00           H  
HETATM   87  H37 UNL     1       3.111  -1.380   0.616  1.00  0.00           H  
HETATM   88  H38 UNL     1       4.768  -0.779   0.134  1.00  0.00           H  
HETATM   89  H39 UNL     1       2.827  -1.903  -1.846  1.00  0.00           H  
HETATM   90  H40 UNL     1       4.422  -1.196  -2.101  1.00  0.00           H  
HETATM   91  H41 UNL     1       3.566   1.096  -1.423  1.00  0.00           H  
HETATM   92  H42 UNL     1       2.536   0.388  -2.657  1.00  0.00           H  
HETATM   93  H43 UNL     1       1.811   0.005   0.199  1.00  0.00           H  
HETATM   94  H44 UNL     1       0.961  -0.361  -1.269  1.00  0.00           H  
HETATM   95  H45 UNL     1       1.007   1.865  -2.098  1.00  0.00           H  
HETATM   96  H46 UNL     1       1.982   2.412  -0.787  1.00  0.00           H  
HETATM   97  H47 UNL     1      -0.127   3.492  -0.840  1.00  0.00           H  
HETATM   98  H48 UNL     1      -1.722   2.869   0.692  1.00  0.00           H  
HETATM   99  H49 UNL     1      -0.504  -0.036   0.463  1.00  0.00           H  
HETATM  100  H50 UNL     1      -2.035   0.517   0.957  1.00  0.00           H  
HETATM  101  H51 UNL     1      -0.832  -0.325   2.805  1.00  0.00           H  
HETATM  102  H52 UNL     1       0.247   1.142   2.819  1.00  0.00           H  
HETATM  103  H53 UNL     1      -2.779   1.019   3.054  1.00  0.00           H  
HETATM  104  H54 UNL     1      -1.895   2.553   2.991  1.00  0.00           H  
HETATM  105  H55 UNL     1      -0.471   1.705   4.915  1.00  0.00           H  
HETATM  106  H56 UNL     1      -1.506   0.245   4.957  1.00  0.00           H  
HETATM  107  H57 UNL     1      -2.656   3.095   5.324  1.00  0.00           H  
HETATM  108  H58 UNL     1      -3.485   1.481   5.442  1.00  0.00           H  
HETATM  109  H59 UNL     1      -1.060   1.989   7.213  1.00  0.00           H  
HETATM  110  H60 UNL     1      -2.424   0.863   7.431  1.00  0.00           H  
HETATM  111  H61 UNL     1      -2.649   2.688   7.609  1.00  0.00           H  
HETATM  112  H62 UNL     1      -0.162  -4.609  -2.952  1.00  0.00           H  
HETATM  113  H63 UNL     1       0.484  -3.031  -2.468  1.00  0.00           H  
HETATM  114  H64 UNL     1       4.485  -2.792  -3.888  1.00  0.00           H  
HETATM  115  H65 UNL     1       4.072  -3.590  -5.436  1.00  0.00           H  
HETATM  116  H66 UNL     1       3.038  -0.754  -4.844  1.00  0.00           H  
HETATM  117  H67 UNL     1       2.851  -1.768  -6.285  1.00  0.00           H  
HETATM  118  H68 UNL     1       3.718   0.768  -5.609  1.00  0.00           H  
HETATM  119  H69 UNL     1       3.875   0.327  -7.329  1.00  0.00           H  
HETATM  120  H70 UNL     1       5.343   1.010  -6.450  1.00  0.00           H  
HETATM  121  H71 UNL     1       6.267  -1.333  -7.326  1.00  0.00           H  
HETATM  122  H72 UNL     1       5.191  -2.767  -7.068  1.00  0.00           H  
HETATM  123  H73 UNL     1       4.626  -1.289  -8.031  1.00  0.00           H  
HETATM  124  H74 UNL     1       5.505  -0.348  -4.117  1.00  0.00           H  
HETATM  125  H75 UNL     1       6.611  -0.262  -5.501  1.00  0.00           H  
HETATM  126  H76 UNL     1       6.306  -1.866  -4.806  1.00  0.00           H  
CONECT    1    2   51   52   53
CONECT    2    3   54   55
CONECT    3    4   56   57
CONECT    4    5   58   59
CONECT    5    6    6   60
CONECT    6    7   61
CONECT    7    8   62   63
CONECT    8    9   64   65
CONECT    9   10   66   67
CONECT   10   11   68   69
CONECT   11   12   70   71
CONECT   12   13   72   73
CONECT   13   14   74   75
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   39   76
CONECT   18   19   77   78
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   79   80
CONECT   23   24   81   82
CONECT   24   25   83   84
CONECT   25   26   85   86
CONECT   26   27   87   88
CONECT   27   28   89   90
CONECT   28   29   91   92
CONECT   29   30   93   94
CONECT   30   31   95   96
CONECT   31   32   32   97
CONECT   32   33   98
CONECT   33   34   99  100
CONECT   34   35  101  102
CONECT   35   36  103  104
CONECT   36   37  105  106
CONECT   37   38  107  108
CONECT   38  109  110  111
CONECT   39   40  112  113
CONECT   40   41
CONECT   41   42   42   43   44
CONECT   44   45
CONECT   45   46  114  115
CONECT   46   47  116  117
CONECT   47   48   49   50
CONECT   48  118  119  120
CONECT   49  121  122  123
CONECT   50  124  125  126
END

HMDB0008065
     RDKit          3D
PC(18:1(11Z)/14:1(9Z))
126125  0  0  0  0  0  0  0  0999 V2000
   -1.6541    7.2278    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938    6.1530    1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6997    5.8529    0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3548    4.7738    1.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7247    4.5097    0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2224    3.3987    0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4265    2.1520    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0266    1.0767    1.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3487   -0.2437    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3290   -0.8488   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6906   -2.2416   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7295   -2.7910   -1.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2398   -4.1690   -1.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609   -4.4481   -1.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708   -5.6816   -0.9932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781   -3.6024   -1.2293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -4.0975   -0.8710 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0939   -3.3807    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298   -3.8412    0.7782 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144   -3.1858    1.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946   -2.2286    2.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0447   -3.5149    2.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1519   -4.1599    1.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0236   -3.5349    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544   -2.8412   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9013   -1.4960   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4961   -1.0831   -1.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784    0.2519   -1.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5918    0.4094   -0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.7310   -0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0129    2.4351   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9245    2.1221    0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088    0.8059    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7392    0.7609    2.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003    1.4837    3.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4910    1.3367    4.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314    2.0487    5.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1569    1.8566    7.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839   -4.0994   -2.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6269   -4.6026   -1.9172 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5491   -4.6501   -3.3522 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.9446   -5.0989   -3.0457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424   -5.8743   -4.3156 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.4704   -3.2283   -4.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433   -2.8216   -4.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5401   -1.5465   -5.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7451   -0.9910   -5.9802 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.4391    0.3877   -6.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2133   -1.6772   -7.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8258   -0.9102   -5.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3394    8.0611    0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907    6.8539   -0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4192    7.6067   -0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2509    6.4267    2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894    5.2371    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493    5.5563   -0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3069    6.7883    0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6798    3.9301    1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4691    5.2805    2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4092    5.3807    1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2866    3.3523    0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4826    1.8322   -0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3747    2.2608    0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1195    0.9636    1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0071    1.4639    2.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8937   -0.9348    1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3338   -0.1512    1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6908   -0.1962   -0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3505   -0.9461   -0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6467   -2.1721    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2923   -2.8610    0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7559   -2.6321   -1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0677   -2.0968   -2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4574   -4.4572   -2.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9592   -4.8546   -1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6026   -5.1704   -0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226   -3.4725    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2489   -2.3139   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4201   -2.5230    3.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7410   -4.0866    3.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714   -5.1946    1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418   -4.5818    2.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7152   -4.3771    0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7980   -2.8927    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8382   -3.4989   -0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3903   -2.6782   -0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1114   -1.3800    0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7676   -0.7786    0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272   -1.9035   -1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4223   -1.1963   -2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656    1.0964   -1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364    0.3880   -2.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8108    0.0053    0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9614   -0.3615   -1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0075    1.8655   -2.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9824    2.4118   -0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273    3.4919   -0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7215    2.8691    0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5043   -0.0357    0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0355    0.5168    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8321   -0.3249    2.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2468    1.1418    2.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7790    1.0188    3.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8947    2.5531    2.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4706    1.7050    4.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5063    0.2453    4.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6560    3.0954    5.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4850    1.4808    5.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0597    1.9885    7.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4241    0.8627    7.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6492    2.6878    7.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1622   -4.6087   -2.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843   -3.0312   -2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4846   -2.7922   -3.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0719   -3.5900   -5.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381   -0.7536   -4.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514   -1.7677   -6.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7177    0.7675   -5.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8754    0.3270   -7.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3431    1.0100   -6.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2665   -1.3326   -7.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1909   -2.7671   -7.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6262   -1.2890   -8.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5053   -0.3479   -4.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6105   -0.2615   -5.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3062   -1.8659   -4.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 17 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 41 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 47 50  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  0
  6 61  1  0
  7 62  1  0
  7 63  1  0
  8 64  1  0
  8 65  1  0
  9 66  1  0
  9 67  1  0
 10 68  1  0
 10 69  1  0
 11 70  1  0
 11 71  1  0
 12 72  1  0
 12 73  1  0
 13 74  1  0
 13 75  1  0
 17 76  1  1
 18 77  1  0
 18 78  1  0
 22 79  1  0
 22 80  1  0
 23 81  1  0
 23 82  1  0
 24 83  1  0
 24 84  1  0
 25 85  1  0
 25 86  1  0
 26 87  1  0
 26 88  1  0
 27 89  1  0
 27 90  1  0
 28 91  1  0
 28 92  1  0
 29 93  1  0
 29 94  1  0
 30 95  1  0
 30 96  1  0
 31 97  1  0
 32 98  1  0
 33 99  1  0
 33100  1  0
 34101  1  0
 34102  1  0
 35103  1  0
 35104  1  0
 36105  1  0
 36106  1  0
 37107  1  0
 37108  1  0
 38109  1  0
 38110  1  0
 38111  1  0
 39112  1  0
 39113  1  0
 45114  1  0
 45115  1  0
 46116  1  0
 46117  1  0
 48118  1  0
 48119  1  0
 48120  1  0
 49121  1  0
 49122  1  0
 49123  1  0
 50124  1  0
 50125  1  0
 50126  1  0
M  CHG  2  43  -1  47   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Vaccenoyl-2-myristoleoyl-sn-glycero-3-phosphocholine	HMDB
Gpcho(18:1/14:1)	HMDB
Gpcho(18:1n7/14:1n5)	HMDB
Gpcho(18:1W7/14:1W5)	HMDB
Gpcho(32:2)	HMDB
Lecithin	HMDB
PC Aa C32:2	HMDB
PC(18:1/14:1)	HMDB
PC(18:1n7/14:1n5)	HMDB
PC(18:1W7/14:1W5)	HMDB
PC(32:2)	HMDB
Phosphatidylcholine(18:1/14:1)	HMDB
Phosphatidylcholine(18:1n7/14:1n5)	HMDB
Phosphatidylcholine(18:1W7/14:1W5)	HMDB
Phosphatidylcholine(32:2)	HMDB
1-(11Z-Octadecenoyl)-2-(9Z-tetradecenoyl)-sn-glycero-3-phosphocholine	HMDB
PC(18:1(11Z)/14:1(9Z))	Lipid Annotator

Chemical Formula

C₄₀H₇₆NO₈P

Average Molecular Weight

730.0071

Monoisotopic Molecular Weight

729.530854925

IUPAC Name

trimethyl(2-{[(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl phosphono]oxy}ethyl)azanium

Traditional Name

trimethyl(2-{[(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl phosphono]oxy}ethyl)azanium

CAS Registry Number

Not Available

SMILES

CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC

InChI Identifier

InChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-22-17-15-13-11-9-7-2/h13,15-16,18,38H,6-12,14,17,19-37H2,1-5H3/b15-13-,18-16-/t38-/m1/s1

InChI Key

KVLXYLCYQNSPQA-MIXVWNHBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphocholines

Direct Parent

Phosphatidylcholines

Alternative Parents

Substituents

Diacylglycero-3-phosphocholine
Phosphocholine
Fatty acid ester
Dialkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Quaternary ammonium salt
Tetraalkylammonium salt
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Amine
Organic salt
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.9e-05 g/L	ALOGPS
logP	5.12	ALOGPS
logP	7.39	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	111.19 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	218.1 m³·mol⁻¹	ChemAxon
Polarizability	88.05 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	279.014	30932474
DeepCCS	[M-H]-	277.189	30932474
DeepCCS	[M-2H]-	310.432	30932474
DeepCCS	[M+Na]+	284.62	30932474
AllCCS	[M+H]+	281.1	32859911
AllCCS	[M+H-H2O]+	280.9	32859911
AllCCS	[M+NH4]+	281.3	32859911
AllCCS	[M+Na]+	281.3	32859911
AllCCS	[M-H]-	269.4	32859911
AllCCS	[M+Na-2H]-	274.2	32859911
AllCCS	[M+HCOO]-	279.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.35 minutes	32390414
Predicted by Siyang on May 30, 2022	34.4176 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.07 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	83.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	5110.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	410.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	367.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	235.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1081.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1763.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1294.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	429.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3740.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1058.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	3286.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1100.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	764.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	275.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	416.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	10.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PC(18:1(11Z)/14:1(9Z))	CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC	4759.6	Standard polar	33892256
PC(18:1(11Z)/14:1(9Z))	CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC	4155.2	Standard non polar	33892256
PC(18:1(11Z)/14:1(9Z))	CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC	4716.6	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

All Tissues

Pathways

Name	SMPDB/PathBank	KEGG
Phosphatidylcholine Biosynthesis PC(18:1(11Z)/14:1(9Z))		Not Available
Phosphatidylethanolamine Biosynthesis PE(18:1(11Z)/14:1(9Z))		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	4.02 +/- 1.47 uM	Adult (>18 years old)	Both	Normal	28278231	details
Blood	Detected and Quantified	5.75(3.77) uM	Adult (>18 years old)	Both	Normal	26010610	details
Blood	Detected and Quantified	2.34 (1.65-3.14) uM	Infant (0-1 year old)	Not Available	Normal	25754623	details
Blood	Detected and Quantified	0.66 (0.48-0.92) uM	Newborn (0-30 days old)	Not Available	Normal	25754623	details
Feces	Detected and Quantified	0.03 +/- 0.02 nmol/g wet feces	Adult (>18 years old)	Both	Normal	27624970	details
Feces	Detected and Quantified	0.06 +/- 0.05 nmol/g wet feces	Adult (>18 years old)	Both	Normal	27624970	details
Urine	Detected and Quantified	0.0-0.03 umol/mmol creatinine	Newborn (0-30 days old)	Both	Normal	32340350	details
Urine	Detected and Quantified	0.01(0.0-0.03) umol/mmol creatinine	Newborn (0-30 days old)	Female	Normal	32340350	details
Urine	Detected and Quantified	0.0 (0.0-0.02) umol/mmol creatinine	Newborn (0-30 days old)	Male	Normal	32340350	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	3.395 (3.2336) uM	Adult (>18 years old)	Female	Pregnancy with fetus having congenital heart defect	24704061	details
Blood	Detected and Quantified	6.5874 (2.6463) uM	Adult (>18 years old)	Female	Pregnancy	24704061	details
Blood	Detected and Quantified	4.08(1.91) uM	Adult (>18 years old)	Both	Heart failure with preserved ejection fraction	26010610	details
Blood	Detected and Quantified	3.88(2.09) uM	Adult (>18 years old)	Both	Heart failure with reduced ejection fraction	26010610	details
Blood	Detected and Quantified	3.02 +/- 1.66 uM	Children (1-13 years old)	Both	Obesity	Metabolomics reve...	details
Blood	Detected and Quantified	3.99 +/- 1.62 uM	Children (1-13 years old)	Both	Obesity	Metabolomics reve...	details

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.008 +/- 0.005 uM	Adult (>18 years old)	Both	Normal (Most Probable)	Calculated using MetaboAnalyst
Blood	0.733 +/- 0.451 uM	Adult (>18 years old)	Both	Normal (Upper Limit)	Calculated using MetaboAnalyst

Associated Disorders and Diseases

Disease References

Pregnancy
Bahado-Singh RO, Ertl R, Mandal R, Bjorndahl TC, Syngelaki A, Han B, Dong E, Liu PB, Alpay-Savasan Z, Wishart DS, Nicolaides KH: Metabolomic prediction of fetal congenital heart defect in the first trimester. Am J Obstet Gynecol. 2014 Sep;211(3):240.e1-240.e14. doi: 10.1016/j.ajog.2014.03.056. Epub 2014 Apr 1. [PubMed:24704061 ]
Obesity
Simone Wahl, Christina Holzapfel, Zhonghao Yu, Michaela Breier, Ivan Kondofersky, Christiane Fuchs, Paula Singmann, Cornelia Prehn, Jerzy Adamski, Harald Grallert, Thomas Illig, Rui Wang-Sattler, Thomas Reinehr (2013). Metabolomics reveals determinants of weight loss during lifestyle intervention in obese children. Metabolomics.

Associated OMIM IDs

601665 (Obesity)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB025256

KNApSAcK ID

Not Available

Chemspider ID

24766729

KEGG Compound ID

C00157

BioCyc ID

PHOSPHATIDYLCHOLINE

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53478713

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

MDB00000575

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Only showing the first 10 proteins. There are 78 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Acyl-protein thioesterase 1

General function:: Involved in hydrolase activity
Specific function:: Hydrolyzes fatty acids from S-acylated cysteine residues in proteins such as trimeric G alpha proteins or HRAS. Has depalmitoylating activity and also low lysophospholipase activity.
Gene Name:: LYPLA1
Uniprot ID:: O75608
Molecular weight:: 24669.355

Enzyme Details

2. Group XV phospholipase A2

General function:: Involved in phosphatidylcholine-sterol O-acyltransferase activity
Specific function:: Has transacylase and calcium-independent phospholipase A2 activity. Catalyzes the formation of 1-O-acyl-N-acetylsphingosine and the concomitant release of a lyso-phospholipid (By similarity). May have weak lysophospholipase activity.
Gene Name:: PLA2G15
Uniprot ID:: Q8NCC3
Molecular weight:: Not Available

Enzyme Details

3. Calcium-dependent phospholipase A2

General function:: Involved in phospholipase A2 activity
Specific function:: PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. This isozyme hydrolyzes more efficiently L-alpha-1-palmitoyl-2-oleoyl phosphatidylcholine than L-alpha-1-palmitoyl-2-arachidonyl phosphatidylcholine, L-alpha-1-palmitoyl-2-arachidonyl phosphatidylethanolamine, or L-alpha-1-stearoyl-2-arachidonyl phosphatidylinositol. May be involved in the production of lung surfactant, the remodeling or regulation of cardiac muscle.
Gene Name:: PLA2G5
Uniprot ID:: P39877
Molecular weight:: 15674.065

Enzyme Details

4. Group IIF secretory phospholipase A2

General function:: Involved in phospholipase A2 activity
Specific function:: PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Hydrolyzes phosphatidylglycerol versus phosphatidylcholine with a 15-fold preference.
Gene Name:: PLA2G2F
Uniprot ID:: Q9BZM2
Molecular weight:: 23256.29

Enzyme Details

5. Cytosolic phospholipase A2

General function:: Involved in metabolic process
Specific function:: Selectively hydrolyzes arachidonyl phospholipids in the sn-2 position releasing arachidonic acid. Together with its lysophospholipid activity, it is implicated in the initiation of the inflammatory response.
Gene Name:: PLA2G4A
Uniprot ID:: P47712
Molecular weight:: 85210.19

Enzyme Details

6. Phospholipase A2

General function:: Involved in phospholipase A2 activity
Specific function:: PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides.
Gene Name:: PLA2G1B
Uniprot ID:: P04054
Molecular weight:: 16359.535

Enzyme Details

7. Group XIIB secretory phospholipase A2-like protein

General function:: Involved in phospholipase A2 activity
Specific function:: Not known; does not seem to have catalytic activity.
Gene Name:: PLA2G12B
Uniprot ID:: Q9BX93
Molecular weight:: Not Available

Enzyme Details

8. Group 10 secretory phospholipase A2

General function:: Involved in phospholipase A2 activity
Specific function:: PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a powerful potency for releasing arachidonic acid from cell membrane phospholipids. Prefers phosphatidylethanolamine and phosphatidylcholine liposomes to those of phosphatidylserine.
Gene Name:: PLA2G10
Uniprot ID:: O15496
Molecular weight:: 18153.04

Enzyme Details

9. Group IIE secretory phospholipase A2

General function:: Involved in phospholipase A2 activity
Specific function:: PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a preference for arachidonic-containing phospholipids.
Gene Name:: PLA2G2E
Uniprot ID:: Q9NZK7
Molecular weight:: 15988.525

Enzyme Details

10. Acyl-protein thioesterase 2

General function:: Involved in hydrolase activity
Specific function:: May hydrolyze fatty acids from S-acylated cysteine residues in proteins such as trimeric G alpha proteins or HRAS. Has lysophospholipase activity (By similarity). Deacylates GAP43.
Gene Name:: LYPLA2
Uniprot ID:: O95372
Molecular weight:: 24736.71

Transporters

Enzyme Details

1. Multidrug resistance protein 3

General function:: Involved in ATP binding
Specific function:: Mediates ATP-dependent export of organic anions and drugs from the cytoplasm. Hydrolyzes ATP with low efficiency. Human MDR3 is not capable of conferring drug resistance. Mediates the translocation of phosphatidylcholine across the canalicular membrane of the hepatocyte
Gene Name:: ABCB4
Uniprot ID:: P21439
Molecular weight:: 141521.8

Only showing the first 10 proteins. There are 78 proteins in total.

Show all enzymes and transporters

Showing metabocard for PC(18:1(11Z)/14:1(9Z)) (HMDB0008065)

MOL for HMDB0008065 (PC(18:1(11Z)/14:1(9Z)))

3D MOL for HMDB0008065 (PC(18:1(11Z)/14:1(9Z)))

3D SDF for HMDB0008065 (PC(18:1(11Z)/14:1(9Z)))

3D-SDF for HMDB0008065 (PC(18:1(11Z)/14:1(9Z)))

PDB for HMDB0008065 (PC(18:1(11Z)/14:1(9Z)))

3D PDB for HMDB0008065 (PC(18:1(11Z)/14:1(9Z)))

SMILES for HMDB0008065 (PC(18:1(11Z)/14:1(9Z)))

INCHI for HMDB0008065 (PC(18:1(11Z)/14:1(9Z)))

Structure for HMDB0008065 (PC(18:1(11Z)/14:1(9Z)))

3D Structure for HMDB0008065 (PC(18:1(11Z)/14:1(9Z)))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Enzymes

Transporters