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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:22:30 UTC

Update Date

2021-09-26 22:53:40 UTC

HMDB ID

HMDB0245288

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2R)-2-{[(9Z)-Hexadec-9-enoyl]oxy}-3-hydroxypropyl 2-(trimethylazaniumyl)ethyl phosphate

Description

(2R)-2-{[(9Z)-Hexadec-9-enoyl]oxy}-3-hydroxypropyl 2-(trimethylazaniumyl)ethyl phosphate belongs to the class of organic compounds known as 2-acyl-sn-glycero-3-phosphocholines. These are glycerophosphocholines in which the glycerol is esterified with a fatty acid at O-2 position, and linked at position 3 to a phosphocholine. Based on a literature review very few articles have been published on (2R)-2-{[(9Z)-Hexadec-9-enoyl]oxy}-3-hydroxypropyl 2-(trimethylazaniumyl)ethyl phosphate. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2r)-2-{[(9z)-hexadec-9-enoyl]oxy}-3-hydroxypropyl 2-(trimethylazaniumyl)ethyl phosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2R)-2-{[(9Z)-Hexadec-9-enoyl]oxy}-3-hydroxypropyl 2-(trimethylazaniumyl)ethyl phosphate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112100222D          

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 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  CHG  2  26  -1  30   1
M  END

HMDB0245288
     RDKit          3D
(2R)-2-{[(9Z)-Hexadec-9-enoyl]oxy}-3-hydroxypropyl 2-(trimethylazaniumyl)ethy...
 81 80  0  0  0  0  0  0  0  0999 V2000
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 32 78  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
M  CHG  2  26  -1  30   1
M  END


  Mrv1652309112100222D          

 33 32  0  0  0  0            999 V2000
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 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
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  CHG  2  26  -1  30   1
M  END
> <DATABASE_ID>
HMDB0245288

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC=CCCCCCCCC(=O)OC(CO)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)32-23(21-26)22-31-33(28,29)30-20-19-25(2,3)4/h10-11,23,26H,5-9,12-22H2,1-4H3

> <INCHI_KEY>
OEJYWQCXHNOOHC-UHFFFAOYSA-N

> <FORMULA>
C24H48NO7P

> <MOLECULAR_WEIGHT>
493.622

> <EXACT_MASS>
493.316839888

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
56.543660182704016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[2-(hexadec-9-enoyloxy)-3-hydroxypropyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
0.8308208201949216

> <ALOGPS_LOGS>
-6.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.579258211672176

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550617598182937

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983758125699806

> <JCHEM_POLAR_SURFACE_AREA>
105.12000000000002

> <JCHEM_REFRACTIVITY>
143.39029999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[2-(hexadec-9-enoyloxy)-3-hydroxypropyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245288
     RDKit          3D
(2R)-2-{[(9Z)-Hexadec-9-enoyl]oxy}-3-hydroxypropyl 2-(trimethylazaniumyl)ethy...
 81 80  0  0  0  0  0  0  0  0999 V2000
  -10.7952    1.3581   -0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4785    0.2886    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3709   -1.0146   -0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0159   -2.1773    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6664   -2.4445    0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7585   -1.4957    1.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1420   -0.5405    0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8358   -0.4707    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8360   -1.2562    1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9387   -0.3227    1.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2737    0.6324    0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145   -0.0010   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249    1.1207   -0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9990    2.0592   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1675    1.4314    0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    0.8348   -0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953    0.9290   -1.5809 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.1395    0.0751 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -0.4306   -0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3613   -1.9097   -0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385   -2.5278   -0.9000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5454    0.2653   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4480    1.6208   -0.8680 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9703    2.3108   -0.6312 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.7282    3.6835   -0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7268    2.4822   -2.1390 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.9229    1.4303    0.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2037    1.2042   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9690    0.4119    0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3191    0.1204    0.5463 N   0  0  0  0  0  4  0  0  0  0  0  0
   10.7781   -1.1825    0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    1.1099    1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4738    0.1884   -0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2276    2.2918   -0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3941    1.0495   -1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8791    1.5408   -0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3951    0.2732    0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6562    0.5614    0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3778   -1.1637   -0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6247   -0.8450   -1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7546   -2.2366    1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3818   -3.1417   -0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0853   -2.8944   -0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6987   -3.3970    1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3563   -0.8773    2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9970   -1.9888    2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7702    0.1172   -0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4797    0.2778   -0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1540   -1.8043    0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2298   -2.0411    1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047   -0.8888    2.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6022    0.2765    2.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9806    1.3266    0.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175    1.2826    1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0580   -0.5768   -0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6662   -0.6978    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351    0.6857   -1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6974    1.6853   -1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499    2.7889   -0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924    2.7189    0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245    2.2614    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1406    0.7190    1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8724   -0.2249   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8290   -2.2349    0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493   -2.2391   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337   -3.5078   -0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2991   -0.2475   -1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8981    0.1200    0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071    0.5731   -0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7040    2.1412   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9627    0.9710    1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4335   -0.5493    1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1839   -1.5636    1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8681   -1.1781    1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6993   -1.9484    0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0436    2.1025    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7923    1.2760    2.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2367    0.8017    1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2780    1.1928   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8593   -0.5851   -1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5372   -0.0503   -1.1182 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  1  0
  6  7  1  0
  7  8  2  3
  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  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 31 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
M  CHG  2  26  -1  30   1
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.182  -1.921   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.473  -3.434   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.309  -4.442   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.600  -5.954   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.564  -6.962   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.273  -8.475   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.437  -9.483   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.146 -10.995   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.310 -12.003   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.765 -11.499   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.929 -12.507   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.384 -12.003   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.549 -13.011   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.004 -12.507   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.168 -13.515   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.623 -13.011   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.914 -11.499   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      12.787 -14.019   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      14.242 -13.515   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.533 -12.003   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      15.989 -11.499   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      15.406 -14.524   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      16.862 -14.019   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      18.026 -15.028   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      17.018 -16.192   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      19.034 -13.863   0.000  0.00  0.00           O-1
HETATM   27  O   UNK     0      19.190 -16.036   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      20.645 -15.532   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.809 -16.540   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      23.264 -16.036   0.000  0.00  0.00           N+1
HETATM   31  C   UNK     0      24.720 -15.532   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      23.768 -17.491   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      22.760 -14.581   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   64    0
END

COMPND    HMDB0245288
HETATM    1  C1  UNL     1     -10.795   1.358  -0.774  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.479   0.289   0.285  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.371  -1.015  -0.423  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.016  -2.177   0.397  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.666  -2.445   0.846  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.759  -1.496   1.480  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.142  -0.540   0.533  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.836  -0.471   0.397  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.836  -1.256   1.093  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.939  -0.323   1.894  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.274   0.632   0.965  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.415  -0.001  -0.090  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.825   1.121  -0.924  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.999   2.059  -0.126  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.167   1.431   0.566  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.142   0.835  -0.355  1.00  0.00           C  
HETATM   17  O1  UNL     1       0.995   0.929  -1.581  1.00  0.00           O  
HETATM   18  O2  UNL     1       2.269   0.140   0.075  1.00  0.00           O  
HETATM   19  C17 UNL     1       3.201  -0.431  -0.789  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.361  -1.910  -0.647  1.00  0.00           C  
HETATM   21  O3  UNL     1       2.139  -2.528  -0.900  1.00  0.00           O  
HETATM   22  C19 UNL     1       4.545   0.265  -0.596  1.00  0.00           C  
HETATM   23  O4  UNL     1       4.448   1.621  -0.868  1.00  0.00           O  
HETATM   24  P1  UNL     1       5.970   2.311  -0.631  1.00  0.00           P  
HETATM   25  O5  UNL     1       5.728   3.684  -0.001  1.00  0.00           O  
HETATM   26  O6  UNL     1       6.727   2.482  -2.139  1.00  0.00           O1-
HETATM   27  O7  UNL     1       6.923   1.430   0.434  1.00  0.00           O  
HETATM   28  C20 UNL     1       8.204   1.204  -0.065  1.00  0.00           C  
HETATM   29  C21 UNL     1       8.969   0.412   0.965  1.00  0.00           C  
HETATM   30  N1  UNL     1      10.319   0.120   0.546  1.00  0.00           N1+
HETATM   31  C22 UNL     1      10.778  -1.183   0.973  1.00  0.00           C  
HETATM   32  C23 UNL     1      11.185   1.110   1.163  1.00  0.00           C  
HETATM   33  C24 UNL     1      10.474   0.188  -0.892  1.00  0.00           C  
HETATM   34  H1  UNL     1     -10.228   2.292  -0.506  1.00  0.00           H  
HETATM   35  H2  UNL     1     -10.394   1.050  -1.765  1.00  0.00           H  
HETATM   36  H3  UNL     1     -11.879   1.541  -0.810  1.00  0.00           H  
HETATM   37  H4  UNL     1     -11.395   0.273   0.985  1.00  0.00           H  
HETATM   38  H5  UNL     1      -9.656   0.561   0.903  1.00  0.00           H  
HETATM   39  H6  UNL     1     -11.378  -1.164  -0.944  1.00  0.00           H  
HETATM   40  H7  UNL     1      -9.625  -0.845  -1.266  1.00  0.00           H  
HETATM   41  H8  UNL     1     -10.755  -2.237   1.307  1.00  0.00           H  
HETATM   42  H9  UNL     1     -10.382  -3.142  -0.142  1.00  0.00           H  
HETATM   43  H10 UNL     1      -8.085  -2.894  -0.077  1.00  0.00           H  
HETATM   44  H11 UNL     1      -8.699  -3.397   1.539  1.00  0.00           H  
HETATM   45  H12 UNL     1      -8.356  -0.877   2.245  1.00  0.00           H  
HETATM   46  H13 UNL     1      -6.997  -1.989   2.113  1.00  0.00           H  
HETATM   47  H14 UNL     1      -7.770   0.117  -0.095  1.00  0.00           H  
HETATM   48  H15 UNL     1      -5.480   0.278  -0.344  1.00  0.00           H  
HETATM   49  H16 UNL     1      -4.154  -1.804   0.348  1.00  0.00           H  
HETATM   50  H17 UNL     1      -5.230  -2.041   1.721  1.00  0.00           H  
HETATM   51  H18 UNL     1      -3.205  -0.889   2.478  1.00  0.00           H  
HETATM   52  H19 UNL     1      -4.602   0.276   2.563  1.00  0.00           H  
HETATM   53  H20 UNL     1      -3.981   1.327   0.472  1.00  0.00           H  
HETATM   54  H21 UNL     1      -2.617   1.283   1.600  1.00  0.00           H  
HETATM   55  H22 UNL     1      -3.058  -0.577  -0.814  1.00  0.00           H  
HETATM   56  H23 UNL     1      -1.666  -0.698   0.291  1.00  0.00           H  
HETATM   57  H24 UNL     1      -1.235   0.686  -1.743  1.00  0.00           H  
HETATM   58  H25 UNL     1      -2.697   1.685  -1.330  1.00  0.00           H  
HETATM   59  H26 UNL     1      -0.550   2.789  -0.869  1.00  0.00           H  
HETATM   60  H27 UNL     1      -1.592   2.719   0.545  1.00  0.00           H  
HETATM   61  H28 UNL     1       0.724   2.261   1.101  1.00  0.00           H  
HETATM   62  H29 UNL     1      -0.141   0.719   1.369  1.00  0.00           H  
HETATM   63  H30 UNL     1       2.872  -0.225  -1.830  1.00  0.00           H  
HETATM   64  H31 UNL     1       3.829  -2.235   0.285  1.00  0.00           H  
HETATM   65  H32 UNL     1       4.049  -2.239  -1.473  1.00  0.00           H  
HETATM   66  H33 UNL     1       2.234  -3.508  -0.733  1.00  0.00           H  
HETATM   67  H34 UNL     1       5.299  -0.248  -1.244  1.00  0.00           H  
HETATM   68  H35 UNL     1       4.898   0.120   0.449  1.00  0.00           H  
HETATM   69  H36 UNL     1       8.107   0.573  -0.987  1.00  0.00           H  
HETATM   70  H37 UNL     1       8.704   2.141  -0.354  1.00  0.00           H  
HETATM   71  H38 UNL     1       8.963   0.971   1.917  1.00  0.00           H  
HETATM   72  H39 UNL     1       8.434  -0.549   1.106  1.00  0.00           H  
HETATM   73  H40 UNL     1      10.184  -1.564   1.817  1.00  0.00           H  
HETATM   74  H41 UNL     1      11.868  -1.178   1.245  1.00  0.00           H  
HETATM   75  H42 UNL     1      10.699  -1.948   0.157  1.00  0.00           H  
HETATM   76  H43 UNL     1      11.044   2.102   0.653  1.00  0.00           H  
HETATM   77  H44 UNL     1      10.792   1.276   2.208  1.00  0.00           H  
HETATM   78  H45 UNL     1      12.237   0.802   1.186  1.00  0.00           H  
HETATM   79  H46 UNL     1      10.278   1.193  -1.295  1.00  0.00           H  
HETATM   80  H47 UNL     1       9.859  -0.585  -1.395  1.00  0.00           H  
HETATM   81  H48 UNL     1      11.537  -0.050  -1.118  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   37   38
CONECT    3    4   39   40
CONECT    4    5   41   42
CONECT    5    6   43   44
CONECT    6    7   45   46
CONECT    7    8    8   47
CONECT    8    9   48
CONECT    9   10   49   50
CONECT   10   11   51   52
CONECT   11   12   53   54
CONECT   12   13   55   56
CONECT   13   14   57   58
CONECT   14   15   59   60
CONECT   15   16   61   62
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   22   63
CONECT   20   21   64   65
CONECT   21   66
CONECT   22   23   67   68
CONECT   23   24
CONECT   24   25   25   26   27
CONECT   27   28
CONECT   28   29   69   70
CONECT   29   30   71   72
CONECT   30   31   32   33
CONECT   31   73   74   75
CONECT   32   76   77   78
CONECT   33   79   80   81
END

HMDB0245288
     RDKit          3D
(2R)-2-{[(9Z)-Hexadec-9-enoyl]oxy}-3-hydroxypropyl 2-(trimethylazaniumyl)ethy...
 81 80  0  0  0  0  0  0  0  0999 V2000
  -10.7952    1.3581   -0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4785    0.2886    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3709   -1.0146   -0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0159   -2.1773    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6664   -2.4445    0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7585   -1.4957    1.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1420   -0.5405    0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8358   -0.4707    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8360   -1.2562    1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9387   -0.3227    1.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2737    0.6324    0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145   -0.0010   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249    1.1207   -0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9990    2.0592   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1675    1.4314    0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    0.8348   -0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953    0.9290   -1.5809 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.1395    0.0751 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -0.4306   -0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3613   -1.9097   -0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385   -2.5278   -0.9000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5454    0.2653   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4480    1.6208   -0.8680 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9703    2.3108   -0.6312 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.7282    3.6835   -0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7268    2.4822   -2.1390 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.9229    1.4303    0.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2037    1.2042   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9690    0.4119    0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3191    0.1204    0.5463 N   0  0  0  0  0  4  0  0  0  0  0  0
   10.7781   -1.1825    0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    1.1099    1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4738    0.1884   -0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2276    2.2918   -0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3941    1.0495   -1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8791    1.5408   -0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3951    0.2732    0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6562    0.5614    0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3778   -1.1637   -0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6247   -0.8450   -1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7546   -2.2366    1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3818   -3.1417   -0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0853   -2.8944   -0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6987   -3.3970    1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3563   -0.8773    2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9970   -1.9888    2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7702    0.1172   -0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4797    0.2778   -0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1540   -1.8043    0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2298   -2.0411    1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047   -0.8888    2.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6022    0.2765    2.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9806    1.3266    0.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175    1.2826    1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0580   -0.5768   -0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6662   -0.6978    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351    0.6857   -1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6974    1.6853   -1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499    2.7889   -0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924    2.7189    0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245    2.2614    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1406    0.7190    1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8724   -0.2249   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8290   -2.2349    0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493   -2.2391   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337   -3.5078   -0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2991   -0.2475   -1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8981    0.1200    0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071    0.5731   -0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7040    2.1412   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9627    0.9710    1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4335   -0.5493    1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1839   -1.5636    1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8681   -1.1781    1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6993   -1.9484    0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0436    2.1025    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7923    1.2760    2.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2367    0.8017    1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2780    1.1928   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8593   -0.5851   -1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5372   -0.0503   -1.1182 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  1  0
  6  7  1  0
  7  8  2  3
  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  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 31 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
M  CHG  2  26  -1  30   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2R)-2-{[(9Z)-hexadec-9-enoyl]oxy}-3-hydroxypropyl 2-(trimethylazaniumyl)ethyl phosphoric acid	Generator

Chemical Formula

C₂₄H₄₈NO₇P

Average Molecular Weight

493.622

Monoisotopic Molecular Weight

493.316839888

IUPAC Name

(2-{[2-(hexadec-9-enoyloxy)-3-hydroxypropyl phosphono]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[2-(hexadec-9-enoyloxy)-3-hydroxypropyl phosphono]oxy}ethyl)trimethylazanium

CAS Registry Number

Not Available

SMILES

CCCCCCC=CCCCCCCCC(=O)OC(CO)COP([O-])(=O)OCC[N+](C)(C)C

InChI Identifier

InChI=1S/C24H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)32-23(21-26)22-31-33(28,29)30-20-19-25(2,3)4/h10-11,23,26H,5-9,12-22H2,1-4H3

InChI Key

OEJYWQCXHNOOHC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-acyl-sn-glycero-3-phosphocholines. These are glycerophosphocholines in which the glycerol is esterified with a fatty acid at O-2 position, and linked at position 3 to a phosphocholine.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphocholines

Direct Parent

2-acyl-sn-glycero-3-phosphocholines

Alternative Parents

Substituents

2-acyl-sn-glycero-3-phosphocholine
Phosphocholine
Fatty acid ester
Dialkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Tetraalkylammonium salt
Quaternary ammonium salt
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxide
Alcohol
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Primary alcohol
Carbonyl group
Organic salt
Amine
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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
logP	1.72	ALOGPS
logP	0.83	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	105.12 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	143.39 m³·mol⁻¹	ChemAxon
Polarizability	56.54 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	225.088	30932474
DeepCCS	[M-H]-	222.01	30932474
DeepCCS	[M-2H]-	256.538	30932474
DeepCCS	[M+Na]+	232.706	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	17.0374 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.79 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2854.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	180.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	236.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	177.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	358.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	830.4 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	675.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	590.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1924.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	600.0 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	2069.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	461.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	497.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	271.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	79.6 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	8.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2R)-2-{[(9Z)-Hexadec-9-enoyl]oxy}-3-hydroxypropyl 2-(trimethylazaniumyl)ethyl phosphate	CCCCCCC=CCCCCCCCC(=O)OC(CO)COP([O-])(=O)OCC[N+](C)(C)C	3361.9	Standard polar	33892256
(2R)-2-{[(9Z)-Hexadec-9-enoyl]oxy}-3-hydroxypropyl 2-(trimethylazaniumyl)ethyl phosphate	CCCCCCC=CCCCCCCCC(=O)OC(CO)COP([O-])(=O)OCC[N+](C)(C)C	2866.8	Standard non polar	33892256
(2R)-2-{[(9Z)-Hexadec-9-enoyl]oxy}-3-hydroxypropyl 2-(trimethylazaniumyl)ethyl phosphate	CCCCCCC=CCCCCCCCC(=O)OC(CO)COP([O-])(=O)OCC[N+](C)(C)C	3220.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-2-{[(9Z)-Hexadec-9-enoyl]oxy}-3-hydroxypropyl 2-(trimethylazaniumyl)ethyl phosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-008a-4930100000-99066e33adf0bd75ec6f	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-2-{[(9Z)-Hexadec-9-enoyl]oxy}-3-hydroxypropyl 2-(trimethylazaniumyl)ethyl phosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-2-{[(9Z)-Hexadec-9-enoyl]oxy}-3-hydroxypropyl 2-(trimethylazaniumyl)ethyl phosphate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-2-{[(9Z)-Hexadec-9-enoyl]oxy}-3-hydroxypropyl 2-(trimethylazaniumyl)ethyl phosphate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (2R)-2-{[(9Z)-Hexadec-9-enoyl]oxy}-3-hydroxypropyl 2-(trimethylazaniumyl)ethyl phosphate (HMDB0245288)

MOL for HMDB0245288 ((2R)-2-{[(9Z)-Hexadec-9-enoyl]oxy}-3-hydroxypropyl 2-(trimethylazaniumyl)ethyl phosphate)

3D MOL for HMDB0245288 ((2R)-2-{[(9Z)-Hexadec-9-enoyl]oxy}-3-hydroxypropyl 2-(trimethylazaniumyl)ethyl phosphate)

3D SDF for HMDB0245288 ((2R)-2-{[(9Z)-Hexadec-9-enoyl]oxy}-3-hydroxypropyl 2-(trimethylazaniumyl)ethyl phosphate)

3D-SDF for HMDB0245288 ((2R)-2-{[(9Z)-Hexadec-9-enoyl]oxy}-3-hydroxypropyl 2-(trimethylazaniumyl)ethyl phosphate)

PDB for HMDB0245288 ((2R)-2-{[(9Z)-Hexadec-9-enoyl]oxy}-3-hydroxypropyl 2-(trimethylazaniumyl)ethyl phosphate)

3D PDB for HMDB0245288 ((2R)-2-{[(9Z)-Hexadec-9-enoyl]oxy}-3-hydroxypropyl 2-(trimethylazaniumyl)ethyl phosphate)

SMILES for HMDB0245288 ((2R)-2-{[(9Z)-Hexadec-9-enoyl]oxy}-3-hydroxypropyl 2-(trimethylazaniumyl)ethyl phosphate)

INCHI for HMDB0245288 ((2R)-2-{[(9Z)-Hexadec-9-enoyl]oxy}-3-hydroxypropyl 2-(trimethylazaniumyl)ethyl phosphate)

Structure for HMDB0245288 ((2R)-2-{[(9Z)-Hexadec-9-enoyl]oxy}-3-hydroxypropyl 2-(trimethylazaniumyl)ethyl phosphate)

3D Structure for HMDB0245288 ((2R)-2-{[(9Z)-Hexadec-9-enoyl]oxy}-3-hydroxypropyl 2-(trimethylazaniumyl)ethyl phosphate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra