Hmdb loader

Showing metabocard for PC(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) (HMDB0240629)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (77)transporters (1) Show 78 proteinsXML
enzymes (77)transporters (1) Show 78 proteins
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2020-02-04 19:49:14 UTC
Update Date2022-03-06 23:24:13 UTC
HMDB IDHMDB0240629
Secondary Accession NumbersNone
Metabolite Identification
Common NamePC(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
DescriptionPC(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) is a phosphatidylcholine (PC). 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(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)), in particular, consists of one chain of margaric acid at the C-1 position and one chain of docosahexaenoic acid at the C-2 position. Phospholipids are ubiquitous in nature and are key components of the lipid bilayer of cells as well as being involved in metabolism and signaling. 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.
Structure
Data?1580845987
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240629 (PC(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

PC(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
  Mrv1652302042020422D          

 58 57  0  0  0  0            999 V2000
   -3.8020    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590    0.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446    0.7719    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570    1.4865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679    0.0574    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0969    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824    0.3590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6679    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699   -0.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -0.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.1845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843    0.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988    1.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132    0.7720    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2007    0.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2744    1.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3276    0.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5121    1.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.7957    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  7  9  1  1  0  0  0
  6  1  1  0  0  0  0
  2  8  1  0  0  0  0
  7 10  1  6  0  0  0
  1 18  1  0  0  0  0
 10 36  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
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 11  3  1  0  0  0  0
 18 19  2  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
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 44 45  1  0  0  0  0
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 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  CHG  2   5  -1  14   1
M  END
Download

3D MOL for HMDB0240629 (PC(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

HMDB0240629
     RDKit          3D
PC(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
139138  0  0  0  0  0  0  0  0999 V2000
   -5.2062   -7.0560    2.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1245   -5.8092    1.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1808   -4.8592    2.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9474   -3.6414    2.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6059   -3.0878    2.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4352   -2.6437    4.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1917   -1.4002    4.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0734   -0.3527    3.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7515    0.2532    3.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501    1.5353    3.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5973    2.4842    3.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5453    3.3659    2.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    4.6701    2.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4143    5.5350    3.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5956    5.4080    2.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359    5.6565    1.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229    6.4053    0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5097    4.2463   -0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8503    3.2489   -1.5676 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8879    0.9099   -1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2569   -9.1687    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4808    1.8415   -2.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0259   -7.7426    2.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2505   -5.1208    1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7865   -2.9463    2.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5384    7.1239    4.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8031    6.4610    1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981    4.9656    1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5980    4.8377    3.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111    5.2764    2.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4346    7.2063    0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2865    5.3326   -0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312    6.1831   -1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2487    2.1756   -0.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    1.2366   -0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3045   -3.2386   -2.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
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 57137  1  0
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 57139  1  0
M  CHG  2  50  -1  54   1
M  END
Download

3D SDF for HMDB0240629 (PC(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

PC(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
  Mrv1652302042020422D          

 58 57  0  0  0  0            999 V2000
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  -19.1713   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  3  1  0  0  0  0
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 29 30  1  0  0  0  0
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 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  CHG  2   5  -1  14   1
M  END
> <DATABASE_ID>
HMDB0240629

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C47H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3,4)5)43-53-46(49)39-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,28,30,34,36,45H,6-7,9,11-13,15,17-19,21,23,26-27,29,31-33,35,37-44H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,30-28-,36-34-/t45-/m1/s1

> <INCHI_KEY>
KSRURLYJRNYEOH-SHHFQLSYSA-N

> <FORMULA>
C47H82NO8P

> <MOLECULAR_WEIGHT>
820.146

> <EXACT_MASS>
819.577805602

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
97.71057410626288

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(heptadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.00

> <JCHEM_LOGP>
9.05424709419492

> <ALOGPS_LOGS>
-7.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572063969684

> <JCHEM_PKA_STRONGEST_BASIC>
-6.745836960692002

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
254.77170000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.99e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(heptadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0240629 (PC(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

HMDB0240629
     RDKit          3D
PC(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
139138  0  0  0  0  0  0  0  0999 V2000
   -5.2062   -7.0560    2.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1245   -5.8092    1.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1808   -4.8592    2.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9474   -3.6414    2.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6059   -3.0878    2.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4352   -2.6437    4.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1917   -1.4002    4.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0734   -0.3527    3.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7515    0.2532    3.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  50  -1  54   1
M  END
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PDB for HMDB0240629 (PC(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

HEADER    PROTEIN                                 04-FEB-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PC(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-FEB-20         0                                  
HETATM    1  O   UNK     0      -7.097   0.673   0.000  0.00  0.00           O+0
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HETATM   29  C   UNK     0     -21.753   1.436   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -23.086   0.665   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -24.419   1.436   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -25.752   0.665   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -27.085   1.436   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -28.418   0.665   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -29.751   1.436   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.551  -1.433   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.551  -2.873   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -7.884  -0.662   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.217  -1.433   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -10.550  -0.662   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -12.090  -0.662   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -13.423  -1.433   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -14.756  -0.662   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -16.296  -0.662   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -17.629  -1.433   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -18.962  -0.662   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -20.502  -0.662   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -21.835  -1.433   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -23.168  -0.662   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -24.708  -0.662   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -26.041  -1.433   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -27.374  -0.662   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -28.914  -0.662   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -30.247  -1.433   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -31.580  -0.662   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -33.120  -0.662   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -34.453  -1.433   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -35.786  -0.662   0.000  0.00  0.00           C+0
CONECT    1    6   18                                                       
CONECT    2    3    8                                                       
CONECT    3    2    4    5   11                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    7    1                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7    2                                                       
CONECT    9    7                                                            
CONECT   10    7   36                                                       
CONECT   11   12    3                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
CONECT   18    1   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   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                                                       
CONECT   35   34                                                            
CONECT   36   10   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   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   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  114    0
END
Download

3D PDB for HMDB0240629 (PC(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

COMPND    HMDB0240629
HETATM    1  C1  UNL     1      -5.206  -7.056   2.577  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.125  -5.809   1.692  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.181  -4.859   2.008  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.947  -3.641   2.437  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.606  -3.088   2.656  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.435  -2.644   4.061  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.192  -1.400   4.345  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.073  -0.353   3.289  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.751   0.253   3.339  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.450   1.535   3.493  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.597   2.484   3.635  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.545   3.366   2.438  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.466   4.670   2.437  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.414   5.535   3.563  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.360   6.458   3.869  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.230   6.672   3.296  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.761   5.913   2.108  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.596   5.408   2.534  1.00  0.00           C  
HETATM   19  C19 UNL     1       1.636   5.657   1.833  1.00  0.00           C  
HETATM   20  C20 UNL     1       1.623   6.405   0.600  1.00  0.00           C  
HETATM   21  C21 UNL     1       2.226   5.536  -0.538  1.00  0.00           C  
HETATM   22  C22 UNL     1       1.510   4.246  -0.666  1.00  0.00           C  
HETATM   23  O1  UNL     1       0.547   4.027   0.078  1.00  0.00           O  
HETATM   24  O2  UNL     1       1.850   3.249  -1.568  1.00  0.00           O  
HETATM   25  C23 UNL     1       1.040   2.039  -1.518  1.00  0.00           C  
HETATM   26  C24 UNL     1       1.888   0.910  -1.050  1.00  0.00           C  
HETATM   27  O3  UNL     1       1.240  -0.280  -0.922  1.00  0.00           O  
HETATM   28  C25 UNL     1       0.819  -1.209  -1.799  1.00  0.00           C  
HETATM   29  O4  UNL     1       1.077  -1.003  -3.030  1.00  0.00           O  
HETATM   30  C26 UNL     1       0.078  -2.439  -1.442  1.00  0.00           C  
HETATM   31  C27 UNL     1       0.125  -2.899  -0.048  1.00  0.00           C  
HETATM   32  C28 UNL     1       1.377  -3.399   0.553  1.00  0.00           C  
HETATM   33  C29 UNL     1       2.579  -2.515   0.553  1.00  0.00           C  
HETATM   34  C30 UNL     1       3.691  -3.230   1.328  1.00  0.00           C  
HETATM   35  C31 UNL     1       4.954  -2.485   1.345  1.00  0.00           C  
HETATM   36  C32 UNL     1       5.692  -2.225   0.106  1.00  0.00           C  
HETATM   37  C33 UNL     1       6.326  -3.316  -0.640  1.00  0.00           C  
HETATM   38  C34 UNL     1       5.554  -4.488  -1.095  1.00  0.00           C  
HETATM   39  C35 UNL     1       6.539  -5.377  -1.885  1.00  0.00           C  
HETATM   40  C36 UNL     1       5.891  -6.649  -2.351  1.00  0.00           C  
HETATM   41  C37 UNL     1       5.414  -7.526  -1.222  1.00  0.00           C  
HETATM   42  C38 UNL     1       4.810  -8.801  -1.773  1.00  0.00           C  
HETATM   43  C39 UNL     1       4.324  -9.728  -0.702  1.00  0.00           C  
HETATM   44  C40 UNL     1       3.257  -9.169   0.175  1.00  0.00           C  
HETATM   45  C41 UNL     1       2.009  -8.790  -0.575  1.00  0.00           C  
HETATM   46  C42 UNL     1       0.481   1.842  -2.879  1.00  0.00           C  
HETATM   47  O5  UNL     1      -0.263   3.013  -3.267  1.00  0.00           O  
HETATM   48  P1  UNL     1      -0.902   2.862  -4.801  1.00  0.00           P  
HETATM   49  O6  UNL     1       0.053   3.435  -5.826  1.00  0.00           O  
HETATM   50  O7  UNL     1      -1.268   1.248  -5.126  1.00  0.00           O1-
HETATM   51  O8  UNL     1      -2.299   3.834  -4.863  1.00  0.00           O  
HETATM   52  C43 UNL     1      -3.285   3.382  -4.021  1.00  0.00           C  
HETATM   53  C44 UNL     1      -4.499   4.249  -4.097  1.00  0.00           C  
HETATM   54  N1  UNL     1      -4.304   5.621  -3.749  1.00  0.00           N1+
HETATM   55  C45 UNL     1      -2.992   5.929  -3.231  1.00  0.00           C  
HETATM   56  C46 UNL     1      -5.333   6.067  -2.796  1.00  0.00           C  
HETATM   57  C47 UNL     1      -4.465   6.408  -4.967  1.00  0.00           C  
HETATM   58  H1  UNL     1      -5.426  -6.753   3.621  1.00  0.00           H  
HETATM   59  H2  UNL     1      -4.256  -7.636   2.534  1.00  0.00           H  
HETATM   60  H3  UNL     1      -6.026  -7.743   2.265  1.00  0.00           H  
HETATM   61  H4  UNL     1      -4.121  -5.454   1.519  1.00  0.00           H  
HETATM   62  H5  UNL     1      -5.427  -6.240   0.658  1.00  0.00           H  
HETATM   63  H6  UNL     1      -7.251  -5.121   1.898  1.00  0.00           H  
HETATM   64  H7  UNL     1      -6.787  -2.946   2.667  1.00  0.00           H  
HETATM   65  H8  UNL     1      -3.826  -3.932   2.576  1.00  0.00           H  
HETATM   66  H9  UNL     1      -4.288  -2.403   1.875  1.00  0.00           H  
HETATM   67  H10 UNL     1      -4.516  -3.360   4.888  1.00  0.00           H  
HETATM   68  H11 UNL     1      -4.069  -1.101   5.370  1.00  0.00           H  
HETATM   69  H12 UNL     1      -4.871   0.395   3.589  1.00  0.00           H  
HETATM   70  H13 UNL     1      -4.398  -0.661   2.290  1.00  0.00           H  
HETATM   71  H14 UNL     1      -1.891  -0.453   3.234  1.00  0.00           H  
HETATM   72  H15 UNL     1      -1.426   1.887   3.520  1.00  0.00           H  
HETATM   73  H16 UNL     1      -4.553   2.041   3.779  1.00  0.00           H  
HETATM   74  H17 UNL     1      -3.395   3.091   4.560  1.00  0.00           H  
HETATM   75  H18 UNL     1      -3.577   2.891   1.444  1.00  0.00           H  
HETATM   76  H19 UNL     1      -3.467   5.162   1.425  1.00  0.00           H  
HETATM   77  H20 UNL     1      -4.437   6.150   3.624  1.00  0.00           H  
HETATM   78  H21 UNL     1      -3.589   4.920   4.515  1.00  0.00           H  
HETATM   79  H22 UNL     1      -2.538   7.124   4.779  1.00  0.00           H  
HETATM   80  H23 UNL     1      -0.541   7.478   3.704  1.00  0.00           H  
HETATM   81  H24 UNL     1      -0.803   6.461   1.192  1.00  0.00           H  
HETATM   82  H25 UNL     1      -1.298   4.966   1.954  1.00  0.00           H  
HETATM   83  H26 UNL     1       0.598   4.838   3.464  1.00  0.00           H  
HETATM   84  H27 UNL     1       2.611   5.276   2.194  1.00  0.00           H  
HETATM   85  H28 UNL     1       0.774   6.953   0.268  1.00  0.00           H  
HETATM   86  H29 UNL     1       2.435   7.206   0.722  1.00  0.00           H  
HETATM   87  H30 UNL     1       3.286   5.333  -0.374  1.00  0.00           H  
HETATM   88  H31 UNL     1       2.131   6.183  -1.430  1.00  0.00           H  
HETATM   89  H32 UNL     1       0.249   2.176  -0.745  1.00  0.00           H  
HETATM   90  H33 UNL     1       2.424   1.237  -0.108  1.00  0.00           H  
HETATM   91  H34 UNL     1       2.790   0.778  -1.762  1.00  0.00           H  
HETATM   92  H35 UNL     1       0.305  -3.239  -2.191  1.00  0.00           H  
HETATM   93  H36 UNL     1      -1.016  -2.203  -1.665  1.00  0.00           H  
HETATM   94  H37 UNL     1      -0.276  -2.122   0.674  1.00  0.00           H  
HETATM   95  H38 UNL     1      -0.637  -3.746   0.108  1.00  0.00           H  
HETATM   96  H39 UNL     1       1.623  -4.396   0.045  1.00  0.00           H  
HETATM   97  H40 UNL     1       1.239  -3.721   1.626  1.00  0.00           H  
HETATM   98  H41 UNL     1       2.867  -2.301  -0.464  1.00  0.00           H  
HETATM   99  H42 UNL     1       2.300  -1.585   1.093  1.00  0.00           H  
HETATM  100  H43 UNL     1       3.667  -4.283   1.084  1.00  0.00           H  
HETATM  101  H44 UNL     1       3.297  -3.195   2.393  1.00  0.00           H  
HETATM  102  H45 UNL     1       4.785  -1.501   1.860  1.00  0.00           H  
HETATM  103  H46 UNL     1       5.655  -3.025   2.046  1.00  0.00           H  
HETATM  104  H47 UNL     1       6.559  -1.545   0.415  1.00  0.00           H  
HETATM  105  H48 UNL     1       5.146  -1.536  -0.607  1.00  0.00           H  
HETATM  106  H49 UNL     1       7.274  -3.695  -0.118  1.00  0.00           H  
HETATM  107  H50 UNL     1       6.781  -2.849  -1.574  1.00  0.00           H  
HETATM  108  H51 UNL     1       4.758  -4.233  -1.781  1.00  0.00           H  
HETATM  109  H52 UNL     1       5.277  -5.149  -0.241  1.00  0.00           H  
HETATM  110  H53 UNL     1       7.415  -5.648  -1.222  1.00  0.00           H  
HETATM  111  H54 UNL     1       6.895  -4.823  -2.763  1.00  0.00           H  
HETATM  112  H55 UNL     1       6.472  -7.182  -3.107  1.00  0.00           H  
HETATM  113  H56 UNL     1       4.940  -6.323  -2.880  1.00  0.00           H  
HETATM  114  H57 UNL     1       6.290  -7.791  -0.598  1.00  0.00           H  
HETATM  115  H58 UNL     1       4.628  -6.979  -0.666  1.00  0.00           H  
HETATM  116  H59 UNL     1       5.637  -9.292  -2.362  1.00  0.00           H  
HETATM  117  H60 UNL     1       4.028  -8.587  -2.510  1.00  0.00           H  
HETATM  118  H61 UNL     1       3.977 -10.665  -1.175  1.00  0.00           H  
HETATM  119  H62 UNL     1       5.211 -10.019  -0.065  1.00  0.00           H  
HETATM  120  H63 UNL     1       2.958  -9.945   0.920  1.00  0.00           H  
HETATM  121  H64 UNL     1       3.648  -8.303   0.773  1.00  0.00           H  
HETATM  122  H65 UNL     1       2.242  -8.334  -1.542  1.00  0.00           H  
HETATM  123  H66 UNL     1       1.341  -9.678  -0.738  1.00  0.00           H  
HETATM  124  H67 UNL     1       1.442  -8.057   0.061  1.00  0.00           H  
HETATM  125  H68 UNL     1       1.164   1.648  -3.688  1.00  0.00           H  
HETATM  126  H69 UNL     1      -0.367   1.097  -2.774  1.00  0.00           H  
HETATM  127  H70 UNL     1      -3.585   2.367  -4.383  1.00  0.00           H  
HETATM  128  H71 UNL     1      -2.975   3.265  -2.960  1.00  0.00           H  
HETATM  129  H72 UNL     1      -5.278   3.827  -3.396  1.00  0.00           H  
HETATM  130  H73 UNL     1      -4.910   4.132  -5.138  1.00  0.00           H  
HETATM  131  H74 UNL     1      -2.281   6.085  -4.061  1.00  0.00           H  
HETATM  132  H75 UNL     1      -3.116   6.906  -2.680  1.00  0.00           H  
HETATM  133  H76 UNL     1      -2.627   5.215  -2.497  1.00  0.00           H  
HETATM  134  H77 UNL     1      -6.054   5.236  -2.601  1.00  0.00           H  
HETATM  135  H78 UNL     1      -5.898   6.925  -3.205  1.00  0.00           H  
HETATM  136  H79 UNL     1      -4.878   6.411  -1.836  1.00  0.00           H  
HETATM  137  H80 UNL     1      -5.458   6.936  -4.957  1.00  0.00           H  
HETATM  138  H81 UNL     1      -4.440   5.781  -5.869  1.00  0.00           H  
HETATM  139  H82 UNL     1      -3.688   7.176  -5.079  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3   61   62
CONECT    3    4    4   63
CONECT    4    5   64
CONECT    5    6   65   66
CONECT    6    7    7   67
CONECT    7    8   68
CONECT    8    9   69   70
CONECT    9   10   10   71
CONECT   10   11   72
CONECT   11   12   73   74
CONECT   12   13   13   75
CONECT   13   14   76
CONECT   14   15   77   78
CONECT   15   16   16   79
CONECT   16   17   80
CONECT   17   18   81   82
CONECT   18   19   19   83
CONECT   19   20   84
CONECT   20   21   85   86
CONECT   21   22   87   88
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   46   89
CONECT   26   27   90   91
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31   92   93
CONECT   31   32   94   95
CONECT   32   33   96   97
CONECT   33   34   98   99
CONECT   34   35  100  101
CONECT   35   36  102  103
CONECT   36   37  104  105
CONECT   37   38  106  107
CONECT   38   39  108  109
CONECT   39   40  110  111
CONECT   40   41  112  113
CONECT   41   42  114  115
CONECT   42   43  116  117
CONECT   43   44  118  119
CONECT   44   45  120  121
CONECT   45  122  123  124
CONECT   46   47  125  126
CONECT   47   48
CONECT   48   49   49   50   51
CONECT   51   52
CONECT   52   53  127  128
CONECT   53   54  129  130
CONECT   54   55   56   57
CONECT   55  131  132  133
CONECT   56  134  135  136
CONECT   57  137  138  139
END
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SMILES for HMDB0240629 (PC(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

[H][C@@](COC(=O)CCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
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INCHI for HMDB0240629 (PC(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

InChI=1S/C47H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3,4)5)43-53-46(49)39-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,28,30,34,36,45H,6-7,9,11-13,15,17-19,21,23,26-27,29,31-33,35,37-44H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,30-28-,36-34-/t45-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Margaroyl-2-docosahexaenoyl-GPCHMDB
1-Margaroyl-2-docosahexaenoyl-sn-glycero-3-phosphocholineHMDB
1-Margaroyl-2-docosahexaenoyl-sn-glycero-phosphatidylcholineHMDB
GPC(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))HMDB
GPC(17:0/22:6)HMDB
GPC(17:0/22:6n3)HMDB
GPC(17:0/22:6W3)HMDB
GPC(39:6)HMDB
GPCho(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))HMDB
GPCho(17:0/22:6)HMDB
GPCho(17:0/22:6n3)HMDB
GPCho(17:0/22:6W3)HMDB
GPCho(39:6)HMDB
PC(17:0/22:6)HMDB
PC(17:0/22:6n3)HMDB
PC(17:0/22:6W3)HMDB
PC(39:6)HMDB
Phosphatidylcholine(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))HMDB
Phosphatidylcholine(17:0/22:6)HMDB
Phosphatidylcholine(17:0/22:6n3)HMDB
Phosphatidylcholine(17:0/22:6W3)HMDB
Phosphatidylcholine(39:6)HMDB
PC(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))HMDB
Chemical FormulaC47H82NO8P
Average Molecular Weight820.146
Monoisotopic Molecular Weight819.577805602
IUPAC Name(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(heptadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
Traditional Name(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(heptadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
CAS Registry Number99280-45-2
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C47H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3,4)5)43-53-46(49)39-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,28,30,34,36,45H,6-7,9,11-13,15,17-19,21,23,26-27,29,31-33,35,37-44H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,30-28-,36-34-/t45-/m1/s1
InChI KeyKSRURLYJRNYEOH-SHHFQLSYSA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphocholines
Direct ParentPhosphatidylcholines
Alternative Parents
Substituents
  • Diacylglycero-3-phosphocholine
  • Phosphocholine
  • Choline
  • 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 oxide
  • Carbonyl group
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic salt
  • Organic cation
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP6ALOGPS
logP9.05ChemAxon
logS-7.5ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area111.19 ŲChemAxon
Rotatable Bond Count41ChemAxon
Refractivity254.77 m³·mol⁻¹ChemAxon
Polarizability97.71 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+281.55230932474
DeepCCS[M-H]-279.70830932474
DeepCCS[M-2H]-312.94530932474
DeepCCS[M+Na]+287.15830932474
AllCCS[M+H]+293.832859911
AllCCS[M+H-H2O]+293.732859911
AllCCS[M+NH4]+294.032859911
AllCCS[M+Na]+294.032859911
AllCCS[M-H]-284.932859911
AllCCS[M+Na-2H]-290.332859911
AllCCS[M+HCOO]-296.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.5.95 minutes32390414
Predicted by Siyang on May 30, 202241.3821 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.98 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid5937.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid485.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid395.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid337.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1322.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid2145.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1288.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)267.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid4440.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1300.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid3742.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1400.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid885.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate252.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA528.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water12.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PC(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[H][C@@](COC(=O)CCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC5812.5Standard polar33892256
PC(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[H][C@@](COC(=O)CCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC4764.1Standard non polar33892256
PC(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[H][C@@](COC(=O)CCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC5380.6Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 10V, Negative-QTOFsplash10-014i-0000000090-5ef0825557e45d777d322021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 20V, Negative-QTOFsplash10-014i-2094002140-caf2a78e7b6d1412b9352021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 40V, Negative-QTOFsplash10-1029-4294000000-a3b81977bd4ae9b0f3932021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 10V, Positive-QTOFsplash10-00di-0000000090-312f5385ef37ec5790132021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 20V, Positive-QTOFsplash10-00e9-0600000090-980d4cebc8beca1ff62f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 40V, Positive-QTOFsplash10-001i-1900131120-7cb6a6496e34824951362021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 10V, Positive-QTOFsplash10-0006-0000000090-cbe0def01b3bf6fe6a212021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 20V, Positive-QTOFsplash10-0006-0000000190-8480793c0fc26ff001342021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 40V, Positive-QTOFsplash10-0a4j-0900179110-153370abc4f3b1695eb12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 10V, Positive-QTOFsplash10-004i-0000000090-77bf560d7a846b89c1302021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 20V, Positive-QTOFsplash10-004i-0000000190-82fe3cf48ff596421b202021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 40V, Positive-QTOFsplash10-00kg-0200669220-09ef8a6043cf2f62174f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 10V, Negative-QTOFsplash10-0udi-0000000090-04d0c634f2908eb716562021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 20V, Negative-QTOFsplash10-0udi-0011000090-42864b7511439266a6f32021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 40V, Negative-QTOFsplash10-0vmi-0099000090-fbd5fa6ad56790ed55cd2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID24822432
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24778795
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot 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