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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (23) Show 23 proteins XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:06:31 UTC

Update Date

2021-10-01 18:39:43 UTC

HMDB ID

HMDB0243890

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-O-Hexadecyl-sn-glycero-3-phosphocholine

Description

(2-{[3-(hexadecyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium, also known as 1-O-hexadecyl-2-lyso-sn-glycero-3-phosphocholine, belongs to the class of organic compounds known as monoalkylglycerophosphocholines. Monoalkylglycerophosphocholines are compounds containing glycerophosphocholine moiety attached to an fatty acyl chain through an ether bond. Based on a literature review very few articles have been published on (2-{[3-(hexadecyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-o-hexadecyl-sn-glycero-3-phosphocholine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-O-Hexadecyl-sn-glycero-3-phosphocholine 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


  Mrv1533004171516482D          

 32 31  0  0  0  0            999 V2000
    8.4711   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026   -5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315   -4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605   -5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749   -6.1283    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.0624   -6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8874   -5.4138    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   24.1894   -6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9039   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6184   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3328   -6.1283    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   27.0473   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7453   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9203   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 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
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  CHG  2  25  -1  29   1
M  END

HMDB0243890
     RDKit          3D
1-O-Hexadecyl-sn-glycero-3-phosphocholine
 84 83  0  0  0  0  0  0  0  0999 V2000
    9.5639    0.1779   -3.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4600    0.2567   -2.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0979   -0.5572    1.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6617   -0.2952    1.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0676   -1.1436    3.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6717   -1.0160    3.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620    0.1574    3.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5174    0.5000    2.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7188    1.2080   -0.8988 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0313   -1.2091   -1.9234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0103    0.7545   -3.3024 O   0  0  0  0  0  1  0  0  0  0  0  0
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    9.7356   -0.7513   -1.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3343    0.6941    1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8896   -1.5343    0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1570   -2.3464    1.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7716   -1.9589    1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177   -0.1542    1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4483   -2.1310    3.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6718   -0.3356    3.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791   -1.0022    4.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017   -1.9923    3.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9235    0.1958    4.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    1.0644    3.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970    1.3244    2.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486    1.0277    1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3681   -1.5029    1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1779   -0.7725    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0164   -0.8229   -0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4798    0.1207   -0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575    2.0019    0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5673    1.3758   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8320    1.7595   -1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1501    1.3198   -1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.6338    0.0497    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9084    0.0447   -0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5188   -1.1221    0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
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  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  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
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 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
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 29 30  1  0
 29 31  1  0
 29 32  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
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  5 42  1  0
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  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 16 64  1  0
 16 65  1  0
 18 66  1  0
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 21 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
M  CHG  2  25  -1  29   1
M  END


  Mrv1533004171516482D          

 32 31  0  0  0  0            999 V2000
    8.4711   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9013   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1881   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026   -5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315   -4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.4749   -6.1283    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.0624   -6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8874   -5.4138    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   24.1894   -6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9039   -6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6184   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3328   -6.1283    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   27.0473   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7453   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9203   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 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
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  CHG  2  25  -1  29   1
M  END
> <DATABASE_ID>
HMDB0243890

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCOCC(O)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H52NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-22-24(26)23-31-32(27,28)30-21-19-25(2,3)4/h24,26H,5-23H2,1-4H3

> <INCHI_KEY>
VLBPIWYTPAXCFJ-UHFFFAOYSA-N

> <FORMULA>
C24H52NO6P

> <MOLECULAR_WEIGHT>
481.655

> <EXACT_MASS>
481.353225396

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
59.03126106785312

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[3-(hexadecyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
1.5735380728615884

> <ALOGPS_LOGS>
-6.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.680359309358309

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8553441415966123

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3931778346128443

> <JCHEM_POLAR_SURFACE_AREA>
88.05

> <JCHEM_REFRACTIVITY>
142.51909999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.55e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[3-(hexadecyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0243890
     RDKit          3D
1-O-Hexadecyl-sn-glycero-3-phosphocholine
 84 83  0  0  0  0  0  0  0  0999 V2000
    9.5639    0.1779   -3.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4600    0.2567   -2.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0224    0.5135   -2.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8504    0.6354   -0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2690   -0.6339    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0979   -0.5572    1.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6617   -0.2952    1.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8031   -1.3890    1.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3048   -1.1852    1.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676   -1.1436    3.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6717   -1.0160    3.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620    0.1574    3.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5174    0.5000    2.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7780   -0.5686    1.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5126   -0.0641   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3189    1.1951   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5299    0.9102    0.4695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3697    2.0114    0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356    2.5608   -0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5815    3.6679   -0.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5897    1.5883   -1.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7188    1.2080   -0.8988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6866    0.1400   -1.7425 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.0313   -1.2091   -1.9234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0103    0.7545   -3.3024 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.1560    0.0064   -0.8881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1445    0.6836   -1.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4807    0.6328   -0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0189   -0.6811   -0.7410 N   0  0  0  0  0  4  0  0  0  0  0  0
  -11.0846   -0.5574    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0572   -1.6107   -0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6515   -1.2288   -1.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6224    1.2389   -4.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4928   -0.3805   -4.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6486   -0.3355   -4.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7356   -0.7513   -1.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1152    1.0335   -1.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4139   -0.3326   -2.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6247    1.4139   -2.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7589    0.8389   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4310    1.5005   -0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7417   -1.4795   -0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3671   -0.8622   -0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7533    0.1952    2.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3225   -1.5929    2.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5467   -0.2192    3.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3343    0.6941    1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8896   -1.5343    0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1570   -2.3464    1.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7716   -1.9589    1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177   -0.1542    1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4483   -2.1310    3.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6718   -0.3356    3.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791   -1.0022    4.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017   -1.9923    3.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9235    0.1958    4.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    1.0644    3.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970    1.3244    2.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486    1.0277    1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3681   -1.5029    1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1779   -0.7725    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0164   -0.8229   -0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4798    0.1207   -0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575    2.0019    0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5673    1.3758   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9644    2.8302    1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3092    1.6880    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078    2.9227   -1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2174    3.4484    0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0027    0.6705   -1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8855    2.0904   -2.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1759    0.3779   -2.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8320    1.7595   -1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1501    1.3198   -1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3424    1.0696    0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6338    0.0497    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9084    0.0447   -0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3858   -1.5596    0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6268   -2.4820    0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5188   -1.1221    0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3476   -1.9990   -0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6088   -0.6963   -2.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9549   -2.2785   -1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9928   -1.3191   -2.7842 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  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  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 16 64  1  0
 16 65  1  0
 18 66  1  0
 18 67  1  0
 19 68  1  0
 20 69  1  0
 21 70  1  0
 21 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
M  CHG  2  25  -1  29   1
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      15.813 -10.669   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.146 -11.439   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.480 -10.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.814 -11.439   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.147 -10.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.481 -11.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.815 -10.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.148 -11.439   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.482 -10.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.816 -11.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.149 -10.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.483 -11.439   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.817 -10.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.150 -11.439   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.484 -10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      35.818 -11.439   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      37.152 -10.669   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      38.485 -11.439   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      39.819 -10.669   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      39.819  -9.129   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      41.153 -11.439   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      42.486 -10.669   0.000  0.00  0.00           O+0
HETATM   23  P   UNK     0      43.820 -11.439   0.000  0.00  0.00           P+0
HETATM   24  O   UNK     0      43.050 -12.773   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      44.590 -10.106   0.000  0.00  0.00           O-1
HETATM   26  O   UNK     0      45.154 -12.209   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      46.487 -11.439   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      47.821 -12.209   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      49.155 -11.439   0.000  0.00  0.00           N+1
HETATM   30  C   UNK     0      50.488 -10.669   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      49.925 -12.773   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      48.385 -10.106   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                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   62    0
END

COMPND    HMDB0243890
HETATM    1  C1  UNL     1       9.564   0.178  -3.913  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.460   0.257  -2.374  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.022   0.513  -2.031  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.850   0.635  -0.548  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.269  -0.634   0.133  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.098  -0.557   1.623  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.662  -0.295   1.976  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.803  -1.389   1.446  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.305  -1.185   1.774  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.068  -1.144   3.231  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.672  -1.016   3.723  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.862   0.157   3.397  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.517   0.500   2.009  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.778  -0.569   1.254  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.513  -0.064  -0.143  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.319   1.195  -0.154  1.00  0.00           C  
HETATM   17  O1  UNL     1      -1.530   0.910   0.469  1.00  0.00           O  
HETATM   18  C17 UNL     1      -2.370   2.011   0.514  1.00  0.00           C  
HETATM   19  C18 UNL     1      -2.736   2.561  -0.827  1.00  0.00           C  
HETATM   20  O2  UNL     1      -3.581   3.668  -0.583  1.00  0.00           O  
HETATM   21  C19 UNL     1      -3.590   1.588  -1.623  1.00  0.00           C  
HETATM   22  O3  UNL     1      -4.719   1.208  -0.899  1.00  0.00           O  
HETATM   23  P1  UNL     1      -5.687   0.140  -1.742  1.00  0.00           P  
HETATM   24  O4  UNL     1      -5.031  -1.209  -1.923  1.00  0.00           O  
HETATM   25  O5  UNL     1      -6.010   0.754  -3.302  1.00  0.00           O1-
HETATM   26  O6  UNL     1      -7.156   0.006  -0.888  1.00  0.00           O  
HETATM   27  C20 UNL     1      -8.144   0.684  -1.594  1.00  0.00           C  
HETATM   28  C21 UNL     1      -9.481   0.633  -0.931  1.00  0.00           C  
HETATM   29  N1  UNL     1     -10.019  -0.681  -0.741  1.00  0.00           N1+
HETATM   30  C22 UNL     1     -11.085  -0.557   0.266  1.00  0.00           C  
HETATM   31  C23 UNL     1      -9.057  -1.611  -0.203  1.00  0.00           C  
HETATM   32  C24 UNL     1     -10.651  -1.229  -1.922  1.00  0.00           C  
HETATM   33  H1  UNL     1       9.622   1.239  -4.264  1.00  0.00           H  
HETATM   34  H2  UNL     1      10.493  -0.380  -4.119  1.00  0.00           H  
HETATM   35  H3  UNL     1       8.649  -0.335  -4.261  1.00  0.00           H  
HETATM   36  H4  UNL     1       9.736  -0.751  -1.995  1.00  0.00           H  
HETATM   37  H5  UNL     1      10.115   1.034  -1.975  1.00  0.00           H  
HETATM   38  H6  UNL     1       7.414  -0.333  -2.452  1.00  0.00           H  
HETATM   39  H7  UNL     1       7.625   1.414  -2.557  1.00  0.00           H  
HETATM   40  H8  UNL     1       6.759   0.839  -0.341  1.00  0.00           H  
HETATM   41  H9  UNL     1       8.431   1.500  -0.150  1.00  0.00           H  
HETATM   42  H10 UNL     1       7.742  -1.479  -0.345  1.00  0.00           H  
HETATM   43  H11 UNL     1       9.367  -0.862  -0.101  1.00  0.00           H  
HETATM   44  H12 UNL     1       8.753   0.195   2.091  1.00  0.00           H  
HETATM   45  H13 UNL     1       8.323  -1.593   2.010  1.00  0.00           H  
HETATM   46  H14 UNL     1       6.547  -0.219   3.098  1.00  0.00           H  
HETATM   47  H15 UNL     1       6.334   0.694   1.589  1.00  0.00           H  
HETATM   48  H16 UNL     1       5.890  -1.534   0.351  1.00  0.00           H  
HETATM   49  H17 UNL     1       6.157  -2.346   1.914  1.00  0.00           H  
HETATM   50  H18 UNL     1       3.772  -1.959   1.228  1.00  0.00           H  
HETATM   51  H19 UNL     1       4.118  -0.154   1.351  1.00  0.00           H  
HETATM   52  H20 UNL     1       4.448  -2.131   3.650  1.00  0.00           H  
HETATM   53  H21 UNL     1       4.672  -0.336   3.725  1.00  0.00           H  
HETATM   54  H22 UNL     1       2.779  -1.002   4.869  1.00  0.00           H  
HETATM   55  H23 UNL     1       2.102  -1.992   3.596  1.00  0.00           H  
HETATM   56  H24 UNL     1       0.924   0.196   4.050  1.00  0.00           H  
HETATM   57  H25 UNL     1       2.430   1.064   3.808  1.00  0.00           H  
HETATM   58  H26 UNL     1       0.697   1.324   2.126  1.00  0.00           H  
HETATM   59  H27 UNL     1       2.249   1.028   1.392  1.00  0.00           H  
HETATM   60  H28 UNL     1       1.368  -1.503   1.147  1.00  0.00           H  
HETATM   61  H29 UNL     1      -0.178  -0.773   1.753  1.00  0.00           H  
HETATM   62  H30 UNL     1      -0.016  -0.823  -0.764  1.00  0.00           H  
HETATM   63  H31 UNL     1       1.480   0.121  -0.693  1.00  0.00           H  
HETATM   64  H32 UNL     1       0.258   2.002   0.291  1.00  0.00           H  
HETATM   65  H33 UNL     1      -0.567   1.376  -1.229  1.00  0.00           H  
HETATM   66  H34 UNL     1      -1.964   2.830   1.146  1.00  0.00           H  
HETATM   67  H35 UNL     1      -3.309   1.688   1.010  1.00  0.00           H  
HETATM   68  H36 UNL     1      -1.908   2.923  -1.434  1.00  0.00           H  
HETATM   69  H37 UNL     1      -4.217   3.448   0.118  1.00  0.00           H  
HETATM   70  H38 UNL     1      -3.003   0.670  -1.823  1.00  0.00           H  
HETATM   71  H39 UNL     1      -3.885   2.090  -2.569  1.00  0.00           H  
HETATM   72  H40 UNL     1      -8.176   0.378  -2.663  1.00  0.00           H  
HETATM   73  H41 UNL     1      -7.832   1.760  -1.609  1.00  0.00           H  
HETATM   74  H42 UNL     1     -10.150   1.320  -1.454  1.00  0.00           H  
HETATM   75  H43 UNL     1      -9.342   1.070   0.100  1.00  0.00           H  
HETATM   76  H44 UNL     1     -10.634   0.050   1.096  1.00  0.00           H  
HETATM   77  H45 UNL     1     -11.908   0.045  -0.142  1.00  0.00           H  
HETATM   78  H46 UNL     1     -11.386  -1.560   0.607  1.00  0.00           H  
HETATM   79  H47 UNL     1      -9.627  -2.482   0.226  1.00  0.00           H  
HETATM   80  H48 UNL     1      -8.519  -1.122   0.636  1.00  0.00           H  
HETATM   81  H49 UNL     1      -8.348  -1.999  -0.960  1.00  0.00           H  
HETATM   82  H50 UNL     1     -11.609  -0.696  -2.128  1.00  0.00           H  
HETATM   83  H51 UNL     1     -10.955  -2.278  -1.641  1.00  0.00           H  
HETATM   84  H52 UNL     1      -9.993  -1.319  -2.784  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   36   37
CONECT    3    4   38   39
CONECT    4    5   40   41
CONECT    5    6   42   43
CONECT    6    7   44   45
CONECT    7    8   46   47
CONECT    8    9   48   49
CONECT    9   10   50   51
CONECT   10   11   52   53
CONECT   11   12   54   55
CONECT   12   13   56   57
CONECT   13   14   58   59
CONECT   14   15   60   61
CONECT   15   16   62   63
CONECT   16   17   64   65
CONECT   17   18
CONECT   18   19   66   67
CONECT   19   20   21   68
CONECT   20   69
CONECT   21   22   70   71
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   26   27
CONECT   27   28   72   73
CONECT   28   29   74   75
CONECT   29   30   31   32
CONECT   30   76   77   78
CONECT   31   79   80   81
CONECT   32   82   83   84
END

HMDB0243890
     RDKit          3D
1-O-Hexadecyl-sn-glycero-3-phosphocholine
 84 83  0  0  0  0  0  0  0  0999 V2000
    9.5639    0.1779   -3.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4600    0.2567   -2.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0224    0.5135   -2.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8504    0.6354   -0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2690   -0.6339    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0979   -0.5572    1.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6617   -0.2952    1.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8031   -1.3890    1.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3048   -1.1852    1.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676   -1.1436    3.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6717   -1.0160    3.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620    0.1574    3.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5174    0.5000    2.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7780   -0.5686    1.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5126   -0.0641   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3189    1.1951   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5299    0.9102    0.4695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3697    2.0114    0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356    2.5608   -0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5815    3.6679   -0.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5897    1.5883   -1.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7188    1.2080   -0.8988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6866    0.1400   -1.7425 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.0313   -1.2091   -1.9234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0103    0.7545   -3.3024 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.1560    0.0064   -0.8881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1445    0.6836   -1.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4807    0.6328   -0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0189   -0.6811   -0.7410 N   0  0  0  0  0  4  0  0  0  0  0  0
  -11.0846   -0.5574    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0572   -1.6107   -0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6515   -1.2288   -1.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6224    1.2389   -4.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4928   -0.3805   -4.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6486   -0.3355   -4.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7356   -0.7513   -1.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1152    1.0335   -1.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4139   -0.3326   -2.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6247    1.4139   -2.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7589    0.8389   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4310    1.5005   -0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7417   -1.4795   -0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3671   -0.8622   -0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7533    0.1952    2.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3225   -1.5929    2.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5467   -0.2192    3.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3343    0.6941    1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8896   -1.5343    0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1570   -2.3464    1.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7716   -1.9589    1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177   -0.1542    1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4483   -2.1310    3.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6718   -0.3356    3.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791   -1.0022    4.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017   -1.9923    3.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9235    0.1958    4.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    1.0644    3.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970    1.3244    2.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486    1.0277    1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3681   -1.5029    1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1779   -0.7725    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0164   -0.8229   -0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4798    0.1207   -0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575    2.0019    0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5673    1.3758   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9644    2.8302    1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3092    1.6880    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078    2.9227   -1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2174    3.4484    0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0027    0.6705   -1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8855    2.0904   -2.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1759    0.3779   -2.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8320    1.7595   -1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1501    1.3198   -1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3424    1.0696    0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6338    0.0497    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9084    0.0447   -0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3858   -1.5596    0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6268   -2.4820    0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5188   -1.1221    0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3476   -1.9990   -0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6088   -0.6963   -2.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9549   -2.2785   -1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9928   -1.3191   -2.7842 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  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  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 16 64  1  0
 16 65  1  0
 18 66  1  0
 18 67  1  0
 19 68  1  0
 20 69  1  0
 21 70  1  0
 21 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
M  CHG  2  25  -1  29   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-O-Hexadecyl-2-lyso-sn-glycero-3-phosphocholine	Kegg

Chemical Formula

C₂₄H₅₂NO₆P

Average Molecular Weight

481.655

Monoisotopic Molecular Weight

481.353225396

IUPAC Name

(2-{[3-(hexadecyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[3-(hexadecyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCOCC(O)COP([O-])(=O)OCC[N+](C)(C)C

InChI Identifier

InChI=1S/C24H52NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-22-24(26)23-31-32(27,28)30-21-19-25(2,3)4/h24,26H,5-23H2,1-4H3

InChI Key

VLBPIWYTPAXCFJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monoalkylglycerophosphocholines. Monoalkylglycerophosphocholines are compounds containing glycerophosphocholine moiety attached to an fatty acyl chain through an ether bond.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphocholines

Direct Parent

Monoalkylglycerophosphocholines

Alternative Parents

Substituents

Monoalkylglycerophosphocholine
Phosphocholine
Glycerol ether
Dialkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Quaternary ammonium salt
Tetraalkylammonium salt
Secondary alcohol
Ether
Dialkyl ether
Hydrocarbon derivative
Alcohol
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Amine
Organic salt
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

monoalkyl-sn-glycero-3-phosphocholine (CHEBI:34114 )
Monoalkylglycerophosphocholines (C13903 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	2.36	ALOGPS
logP	1.57	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	88.05 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	142.52 m³·mol⁻¹	ChemAxon
Polarizability	59.03 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]+	219.545	30932474
DeepCCS	[M-H]-	215.525	30932474
DeepCCS	[M-2H]-	252.068	30932474
DeepCCS	[M+Na]+	228.36	30932474
AllCCS	[M+H]+	231.7	32859911
AllCCS	[M+H-H2O]+	230.3	32859911
AllCCS	[M+NH4]+	233.0	32859911
AllCCS	[M+Na]+	233.3	32859911
AllCCS	[M-H]-	227.2	32859911
AllCCS	[M+Na-2H]-	229.3	32859911
AllCCS	[M+HCOO]-	231.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-O-Hexadecyl-sn-glycero-3-phosphocholine	CCCCCCCCCCCCCCCCOCC(O)COP([O-])(=O)OCC[N+](C)(C)C	3262.4	Standard polar	33892256
1-O-Hexadecyl-sn-glycero-3-phosphocholine	CCCCCCCCCCCCCCCCOCC(O)COP([O-])(=O)OCC[N+](C)(C)C	3007.1	Standard non polar	33892256
1-O-Hexadecyl-sn-glycero-3-phosphocholine	CCCCCCCCCCCCCCCCOCC(O)COP([O-])(=O)OCC[N+](C)(C)C	3203.5	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 - 1-O-Hexadecyl-sn-glycero-3-phosphocholine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0032-4960000000-2ff8def4f9b9c6c306b6	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-O-Hexadecyl-sn-glycero-3-phosphocholine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-O-Hexadecyl-sn-glycero-3-phosphocholine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-O-Hexadecyl-sn-glycero-3-phosphocholine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Hexadecyl-sn-glycero-3-phosphocholine 10V, Positive-QTOF	splash10-0019-9151400000-842fb747b8d4191ed218	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Hexadecyl-sn-glycero-3-phosphocholine 20V, Positive-QTOF	splash10-005i-7291100000-b36af285768bf13dfb27	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Hexadecyl-sn-glycero-3-phosphocholine 40V, Positive-QTOF	splash10-003i-9340000000-77e3b535d064fb67cb08	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Hexadecyl-sn-glycero-3-phosphocholine 10V, Negative-QTOF	splash10-001i-0022900000-f5ab01d20344323d020d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Hexadecyl-sn-glycero-3-phosphocholine 20V, Negative-QTOF	splash10-00bd-2198300000-2efdef904a224eb0ab27	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Hexadecyl-sn-glycero-3-phosphocholine 40V, Negative-QTOF	splash10-004l-8291000000-b027520e261dd7d2aa5c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Hexadecyl-sn-glycero-3-phosphocholine 10V, Negative-QTOF	splash10-014i-0000090000-3636af85e402969cdf04	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Hexadecyl-sn-glycero-3-phosphocholine 20V, Negative-QTOF	splash10-014i-0110690000-2d0435840a9fe716e1a6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Hexadecyl-sn-glycero-3-phosphocholine 40V, Negative-QTOF	splash10-014i-0113910000-5a74ded8418eec790382	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Hexadecyl-sn-glycero-3-phosphocholine 10V, Positive-QTOF	splash10-001i-1900700000-2656ab57af11e93094a5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Hexadecyl-sn-glycero-3-phosphocholine 20V, Positive-QTOF	splash10-0f89-1610900000-26478851e66979dd8fe7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Hexadecyl-sn-glycero-3-phosphocholine 40V, Positive-QTOF	splash10-0f89-0610900000-6b5800738e32be035b5e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Hexadecyl-sn-glycero-3-phosphocholine 10V, Positive-QTOF	splash10-0udi-0000090000-186fe8833c5951767f00	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Hexadecyl-sn-glycero-3-phosphocholine 20V, Positive-QTOF	splash10-0udi-0000090000-186fe8833c5951767f00	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Hexadecyl-sn-glycero-3-phosphocholine 40V, Positive-QTOF	splash10-0002-0000910000-4863de933aa5fa2f7c53	2021-10-12	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

3845

KEGG Compound ID

C13903

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 ]

Only showing the first 10 proteins. There are 23 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. 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

2. 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

3. 85/88 kDa calcium-independent phospholipase A2

General function:: Involved in metabolic process
Specific function:: Catalyzes the release of fatty acids from phospholipids. It has been implicated in normal phospholipid remodeling, nitric oxide-induced or vasopressin-induced arachidonic acid release and in leukotriene and prostaglandin production. May participate in fas mediated apoptosis and in regulating transmembrane ion flux in glucose-stimulated B-cells. Has a role in cardiolipin (CL) deacylation. Required for both speed and directionality of monocyte MCP1/CCL2-induced chemotaxis through regulation of F-actin polymerization at the pseudopods. Isoform ankyrin-iPLA2-1 and isoform ankyrin-iPLA2-2, which lack the catalytic domain, are probably involved in the negative regulation of iPLA2 activity.
Gene Name:: PLA2G6
Uniprot ID:: O60733
Molecular weight:: 84092.635

Enzyme Details

4. Ectonucleotide pyrophosphatase/phosphodiesterase family member 2

General function:: Involved in catalytic activity
Specific function:: Hydrolyzes lysophospholipids to produce lysophosphatidic acid (LPA) in extracellular fluids. Major substrate is lysophosphatidylcholine. Also can act on sphingosylphosphphorylcholine producing sphingosine-1-phosphate, a modulator of cell motility. Can hydrolyze, in vitro, bis-pNPP, to some extent pNP-TMP, and barely ATP. Involved in several motility-related processes such as angiogenesis and neurite outgrowth. Acts as an angiogenic factor by stimulating migration of smooth muscle cells and microtubule formation. Stimulates migration of melanoma cells, probably via a pertussis toxin-sensitive G protein. May have a role in induction of parturition. Possible involvement in cell proliferation and adipose tissue development. Tumor cell motility-stimulating factor.
Gene Name:: ENPP2
Uniprot ID:: Q13822
Molecular weight:: 98992.78

Enzyme Details

5. Platelet-activating factor acetylhydrolase

General function:: Involved in 1-alkyl-2-acetylglycerophosphocholine esterase activity
Specific function:: Modulates the action of platelet-activating factor (PAF) by hydrolyzing the sn-2 ester bond to yield the biologically inactive lyso-PAF. Has a specificity for substrates with a short residue at the sn-2 position. It is inactive against long-chain phospholipids.
Gene Name:: PLA2G7
Uniprot ID:: Q13093
Molecular weight:: 50076.99

Enzyme Details

6. Platelet-activating factor acetylhydrolase IB subunit gamma

General function:: Involved in hydrolase activity
Specific function:: Inactivates paf by removing the acetyl group at the sn-2 position. This is a catalytic subunit. Plays an important role during the development of brain.
Gene Name:: PAFAH1B3
Uniprot ID:: Q15102
Molecular weight:: 25734.13

Enzyme Details

7. Cytosolic phospholipase A2 gamma

General function:: Involved in metabolic process
Specific function:: Has a preference for arachidonic acid at the sn-2 position of phosphatidylcholine as compared with palmitic acid.
Gene Name:: PLA2G4C
Uniprot ID:: Q9UP65
Molecular weight:: 60938.07

Enzyme Details

8. Platelet-activating factor acetylhydrolase IB subunit beta

General function:: Involved in hydrolase activity
Specific function:: Inactivates PAF by removing the acetyl group at the sn-2 position. This is a catalytic subunit.
Gene Name:: PAFAH1B2
Uniprot ID:: P68402
Molecular weight:: 22733.715

Enzyme Details

9. Platelet-activating factor acetylhydrolase 2, cytoplasmic

General function:: Involved in 1-alkyl-2-acetylglycerophosphocholine esterase activity
Specific function:: Has a marked selectivity for phospholipids with short acyl chains at the sn-2 position. May share a common physiologic function with the plasma-type enzyme.
Gene Name:: PAFAH2
Uniprot ID:: Q99487
Molecular weight:: 44035.255

Enzyme Details

10. Sphingomyelin phosphodiesterase 2

General function:: Involved in metal ion binding
Specific function:: Converts sphingomyelin to ceramide. Hydrolyze 1-acyl-2-lyso-sn-glycero-3-phosphocholine (lyso-PC) and 1-O-alkyl-2-lyso-sn-glycero-3-phosphocholine (lyso-platelet-activating factor). The physiological substrate seems to be Lyso-PAF.
Gene Name:: SMPD2
Uniprot ID:: O60906
Molecular weight:: 47645.29

Only showing the first 10 proteins. There are 23 proteins in total.

Show all enzymes and transporters

Showing metabocard for 1-O-Hexadecyl-sn-glycero-3-phosphocholine (HMDB0243890)

MOL for HMDB0243890 (1-O-Hexadecyl-sn-glycero-3-phosphocholine)

3D MOL for HMDB0243890 (1-O-Hexadecyl-sn-glycero-3-phosphocholine)

3D SDF for HMDB0243890 (1-O-Hexadecyl-sn-glycero-3-phosphocholine)

3D-SDF for HMDB0243890 (1-O-Hexadecyl-sn-glycero-3-phosphocholine)

PDB for HMDB0243890 (1-O-Hexadecyl-sn-glycero-3-phosphocholine)

3D PDB for HMDB0243890 (1-O-Hexadecyl-sn-glycero-3-phosphocholine)

SMILES for HMDB0243890 (1-O-Hexadecyl-sn-glycero-3-phosphocholine)

INCHI for HMDB0243890 (1-O-Hexadecyl-sn-glycero-3-phosphocholine)

Structure for HMDB0243890 (1-O-Hexadecyl-sn-glycero-3-phosphocholine)

3D Structure for HMDB0243890 (1-O-Hexadecyl-sn-glycero-3-phosphocholine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes