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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:21:06 UTC

Update Date

2021-09-26 23:11:31 UTC

HMDB ID

HMDB0256091

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Palmitoylphosphatidylcholine

Description

Pc(16:0/0:0)[rac] belongs to the class of organic compounds known as 1-acyl-sn-glycero-3-phosphocholines. These are glycerophosphocholines in which the glycerol is esterified with a fatty acid at O-1 position, and linked at position 3 to a phosphocholine. Thus, PC(16:0/0:0)[rac] is considered to be a glycerophosphocholine. Based on a literature review very few articles have been published on Pc(16:0/0:0)[rac]. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-palmitoylphosphatidylcholine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Palmitoylphosphatidylcholine 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


  Mrv1533004171516312D          

 33 32  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
   19.1881   -6.9533    0.0000 O   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  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
 20 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

HMDB0256091
     RDKit          3D
1-Palmitoylphosphatidylcholine
 83 82  0  0  0  0  0  0  0  0999 V2000
  -12.9477    0.2440    0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5983   -0.3692    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8295    0.4955   -0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0413   -0.1472   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8564   -1.8932    0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3453   -1.9906    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3206    1.0245   -0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9083    0.1067   -0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1689    2.6603    1.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817    2.6594    0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6865    3.8113   -0.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0340    1.5202   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8943    0.3674    0.5014 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3269   -0.3172    0.8976 P   0  0  0  0  0  5  0  0  0  0  0  0
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    8.0542    0.7663   -0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9113   -0.3774   -1.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1451   -2.2580   -0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2001   -0.1705   -1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1972   -1.2854   -0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0165    0.6018   -0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0360    1.2729    0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0194   -0.7155    1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4530   -0.0036    1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5588   -2.4717    1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7729   -2.4597    0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9827   -2.9702   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8619   -1.2569   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1121   -2.8151    0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222   -2.4910   -0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202   -0.9739    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103   -0.1380    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3779    0.6921   -0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530   -0.4808   -1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1717    1.5332   -1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5192    1.7108    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170    0.1474   -1.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295   -0.9330   -0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9363    2.1474    2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7600    3.6866    1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2742    2.7902    1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9899    1.4452   -0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6743    1.7477   -1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9124    1.5268   -0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4856    1.2185   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1317   -1.2310   -1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1346   -0.0366   -2.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9389    0.4084    1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0479   -0.9458    1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3549   -1.3508    1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1544   -2.5348   -0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3662   -2.8121   -0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9033   -2.3900   -1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2545    0.8844   -0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9687   -0.1183   -2.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0675   -0.7560   -0.9494 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  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
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 23 24  1  0
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 28 29  1  0
 29 30  1  0
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 30 32  1  0
 30 33  1  0
  1 34  1  0
  1 35  1  0
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  2 37  1  0
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  5 44  1  0
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  7 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  0
 12 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 14 62  1  0
 15 63  1  0
 15 64  1  0
 19 65  1  0
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 20 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
M  CHG  2  26  -1  30   1
M  END


  Mrv1533004171516312D          

 33 32  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
   19.1881   -6.9533    0.0000 O   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  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
 20 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>
HMDB0256091

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3

> <INCHI_KEY>
ASWBNKHCZGQVJV-UHFFFAOYSA-N

> <FORMULA>
C24H50NO7P

> <MOLECULAR_WEIGHT>
495.638

> <EXACT_MASS>
495.332489952

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
58.58404917421948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
1.1927424768615884

> <ALOGPS_LOGS>
-6.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655609236411614

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8553406136270887

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4040033707844772

> <JCHEM_POLAR_SURFACE_AREA>
105.12000000000002

> <JCHEM_REFRACTIVITY>
142.27369999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.68e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256091
     RDKit          3D
1-Palmitoylphosphatidylcholine
 83 82  0  0  0  0  0  0  0  0999 V2000
  -12.9477    0.2440    0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5983   -0.3692    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8295    0.4955   -0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4763   -0.0127   -0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3575    0.4125   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0413   -0.1472   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7958    0.2702    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2377   -0.5547    1.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8564   -1.8932    0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7360   -2.1355   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3453   -1.9906    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5920   -0.8059    0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4850    0.0354   -0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206    1.0245   -0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9083    0.1067   -0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9305    0.7502    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.0514    1.3291 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2645    2.0845    0.1374 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1689    2.6603    1.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817    2.6594    0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6865    3.8113   -0.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0340    1.5202   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8943    0.3674    0.5014 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3269   -0.3172    0.8976 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.1745   -1.8908    0.6946 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3193   -0.2486    2.6553 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.7553    0.1616    0.4159 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0542    0.7663   -0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9113   -0.3774   -1.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9950   -0.7927   -0.6577 N   0  0  0  0  0  4  0  0  0  0  0  0
    9.9856   -0.6029    0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1451   -2.2580   -0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2001   -0.1705   -1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8399    0.8679    1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6975   -0.5751    0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3311    0.8699   -0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0459   -0.7395    1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8808   -1.2924   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7197    1.5266   -0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4131    0.7025   -1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1339    0.1324   -1.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4759   -1.1624   -0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5364    0.3229    1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2637    1.5764   -0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0198   -0.2998   -1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1972   -1.2854   -0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0165    0.6018   -0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0360    1.2729    0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0194   -0.7155    1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4530   -0.0036    1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5588   -2.4717    1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7729   -2.4597    0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9827   -2.9702   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8619   -1.2569   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1121   -2.8151    0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222   -2.4910   -0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202   -0.9739    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103   -0.1380    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3779    0.6921   -0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530   -0.4808   -1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1717    1.5332   -1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5192    1.7108    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170    0.1474   -1.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295   -0.9330   -0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9363    2.1474    2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7600    3.6866    1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2742    2.7902    1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5911    4.5738    0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    1.4452   -0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6743    1.7477   -1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9124    1.5268   -0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4856    1.2185   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1317   -1.2310   -1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1346   -0.0366   -2.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9389    0.4084    1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0479   -0.9458    1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3549   -1.3508    1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1544   -2.5348   -0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3662   -2.8121   -0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9033   -2.3900   -1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2545    0.8844   -0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9687   -0.1183   -2.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0675   -0.7560   -0.9494 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  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 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
  7 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  0
 12 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 14 62  1  0
 15 63  1  0
 15 64  1  0
 19 65  1  0
 19 66  1  0
 20 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
M  CHG  2  26  -1  30   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      35.818 -12.979   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      37.152 -10.669   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      38.485 -11.439   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      39.819 -10.669   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      39.819  -9.129   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      41.153 -11.439   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      42.486 -10.669   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      43.820 -11.439   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      43.050 -12.773   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      44.590 -10.106   0.000  0.00  0.00           O-1
HETATM   27  O   UNK     0      45.154 -12.209   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      46.487 -11.439   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      47.821 -12.209   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      49.155 -11.439   0.000  0.00  0.00           N+1
HETATM   31  C   UNK     0      50.488 -10.669   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      49.925 -12.773   0.000  0.00  0.00           C+0
HETATM   33  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   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   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    HMDB0256091
HETATM    1  C1  UNL     1     -12.948   0.244   0.641  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.598  -0.369   0.332  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.830   0.495  -0.651  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.476  -0.013  -0.947  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.357   0.412  -0.003  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.041  -0.147  -0.568  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.796   0.270   0.095  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.238  -0.555   1.188  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.856  -1.893   0.694  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.736  -2.136  -0.264  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.345  -1.991   0.115  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.592  -0.806   0.459  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.485   0.035  -0.854  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.321   1.025  -0.540  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.908   0.107  -0.490  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.930   0.750   0.377  1.00  0.00           C  
HETATM   17  O1  UNL     1       2.433   0.051   1.329  1.00  0.00           O  
HETATM   18  O2  UNL     1       2.265   2.084   0.137  1.00  0.00           O  
HETATM   19  C17 UNL     1       3.169   2.660   1.090  1.00  0.00           C  
HETATM   20  C18 UNL     1       4.582   2.659   0.682  1.00  0.00           C  
HETATM   21  O3  UNL     1       4.686   3.811  -0.220  1.00  0.00           O  
HETATM   22  C19 UNL     1       5.034   1.520  -0.264  1.00  0.00           C  
HETATM   23  O4  UNL     1       4.894   0.367   0.501  1.00  0.00           O  
HETATM   24  P1  UNL     1       6.327  -0.317   0.898  1.00  0.00           P  
HETATM   25  O5  UNL     1       6.175  -1.891   0.695  1.00  0.00           O  
HETATM   26  O6  UNL     1       6.319  -0.249   2.655  1.00  0.00           O1-
HETATM   27  O7  UNL     1       7.755   0.162   0.416  1.00  0.00           O  
HETATM   28  C20 UNL     1       8.054   0.766  -0.759  1.00  0.00           C  
HETATM   29  C21 UNL     1       8.911  -0.377  -1.454  1.00  0.00           C  
HETATM   30  N1  UNL     1       9.995  -0.793  -0.658  1.00  0.00           N1+
HETATM   31  C22 UNL     1       9.986  -0.603   0.752  1.00  0.00           C  
HETATM   32  C23 UNL     1      10.145  -2.258  -0.865  1.00  0.00           C  
HETATM   33  C24 UNL     1      11.200  -0.171  -1.207  1.00  0.00           C  
HETATM   34  H1  UNL     1     -12.840   0.868   1.549  1.00  0.00           H  
HETATM   35  H2  UNL     1     -13.698  -0.575   0.857  1.00  0.00           H  
HETATM   36  H3  UNL     1     -13.331   0.870  -0.160  1.00  0.00           H  
HETATM   37  H4  UNL     1     -11.046  -0.739   1.125  1.00  0.00           H  
HETATM   38  H5  UNL     1     -11.881  -1.292  -0.347  1.00  0.00           H  
HETATM   39  H6  UNL     1     -10.720   1.527  -0.094  1.00  0.00           H  
HETATM   40  H7  UNL     1     -11.413   0.703  -1.541  1.00  0.00           H  
HETATM   41  H8  UNL     1      -9.134   0.132  -1.976  1.00  0.00           H  
HETATM   42  H9  UNL     1      -9.476  -1.162  -0.800  1.00  0.00           H  
HETATM   43  H10 UNL     1      -8.536   0.323   1.050  1.00  0.00           H  
HETATM   44  H11 UNL     1      -8.264   1.576  -0.155  1.00  0.00           H  
HETATM   45  H12 UNL     1      -7.020  -0.300  -1.595  1.00  0.00           H  
HETATM   46  H13 UNL     1      -7.197  -1.285  -0.090  1.00  0.00           H  
HETATM   47  H14 UNL     1      -5.016   0.602  -0.627  1.00  0.00           H  
HETATM   48  H15 UNL     1      -6.036   1.273   0.626  1.00  0.00           H  
HETATM   49  H16 UNL     1      -6.019  -0.716   1.956  1.00  0.00           H  
HETATM   50  H17 UNL     1      -4.453  -0.004   1.701  1.00  0.00           H  
HETATM   51  H18 UNL     1      -4.559  -2.472   1.656  1.00  0.00           H  
HETATM   52  H19 UNL     1      -5.773  -2.460   0.385  1.00  0.00           H  
HETATM   53  H20 UNL     1      -3.983  -2.970  -0.971  1.00  0.00           H  
HETATM   54  H21 UNL     1      -3.862  -1.257  -1.092  1.00  0.00           H  
HETATM   55  H22 UNL     1      -2.112  -2.815   0.956  1.00  0.00           H  
HETATM   56  H23 UNL     1      -1.722  -2.491  -0.768  1.00  0.00           H  
HETATM   57  H24 UNL     1      -0.620  -0.974   0.939  1.00  0.00           H  
HETATM   58  H25 UNL     1      -2.110  -0.138   1.234  1.00  0.00           H  
HETATM   59  H26 UNL     1      -2.378   0.692  -0.788  1.00  0.00           H  
HETATM   60  H27 UNL     1      -1.353  -0.481  -1.744  1.00  0.00           H  
HETATM   61  H28 UNL     1      -0.172   1.533  -1.571  1.00  0.00           H  
HETATM   62  H29 UNL     1      -0.519   1.711   0.166  1.00  0.00           H  
HETATM   63  H30 UNL     1       1.417   0.147  -1.549  1.00  0.00           H  
HETATM   64  H31 UNL     1       0.729  -0.933  -0.350  1.00  0.00           H  
HETATM   65  H32 UNL     1       2.936   2.147   2.064  1.00  0.00           H  
HETATM   66  H33 UNL     1       2.760   3.687   1.234  1.00  0.00           H  
HETATM   67  H34 UNL     1       5.274   2.790   1.478  1.00  0.00           H  
HETATM   68  H35 UNL     1       4.591   4.574   0.465  1.00  0.00           H  
HETATM   69  H36 UNL     1       3.990   1.445  -0.863  1.00  0.00           H  
HETATM   70  H37 UNL     1       5.674   1.748  -1.013  1.00  0.00           H  
HETATM   71  H38 UNL     1       8.912   1.527  -0.526  1.00  0.00           H  
HETATM   72  H39 UNL     1       7.486   1.219  -1.483  1.00  0.00           H  
HETATM   73  H40 UNL     1       8.132  -1.231  -1.548  1.00  0.00           H  
HETATM   74  H41 UNL     1       9.135  -0.037  -2.411  1.00  0.00           H  
HETATM   75  H42 UNL     1       9.939   0.408   1.148  1.00  0.00           H  
HETATM   76  H43 UNL     1      11.048  -0.946   1.081  1.00  0.00           H  
HETATM   77  H44 UNL     1       9.355  -1.351   1.312  1.00  0.00           H  
HETATM   78  H45 UNL     1      11.154  -2.535  -0.641  1.00  0.00           H  
HETATM   79  H46 UNL     1       9.366  -2.812  -0.327  1.00  0.00           H  
HETATM   80  H47 UNL     1       9.903  -2.390  -1.959  1.00  0.00           H  
HETATM   81  H48 UNL     1      11.254   0.884  -0.869  1.00  0.00           H  
HETATM   82  H49 UNL     1      10.969  -0.118  -2.313  1.00  0.00           H  
HETATM   83  H50 UNL     1      12.067  -0.756  -0.949  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   47   48
CONECT    8    9   49   50
CONECT    9   10   51   52
CONECT   10   11   53   54
CONECT   11   12   55   56
CONECT   12   13   57   58
CONECT   13   14   59   60
CONECT   14   15   61   62
CONECT   15   16   63   64
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   65   66
CONECT   20   21   22   67
CONECT   21   68
CONECT   22   23   69   70
CONECT   23   24
CONECT   24   25   25   26   27
CONECT   27   28
CONECT   28   29   71   72
CONECT   29   30   73   74
CONECT   30   31   32   33
CONECT   31   75   76   77
CONECT   32   78   79   80
CONECT   33   81   82   83
END

HMDB0256091
     RDKit          3D
1-Palmitoylphosphatidylcholine
 83 82  0  0  0  0  0  0  0  0999 V2000
  -12.9477    0.2440    0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5983   -0.3692    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8295    0.4955   -0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4763   -0.0127   -0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3575    0.4125   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0413   -0.1472   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7958    0.2702    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2377   -0.5547    1.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8564   -1.8932    0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7360   -2.1355   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3453   -1.9906    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5920   -0.8059    0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4850    0.0354   -0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206    1.0245   -0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9083    0.1067   -0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9305    0.7502    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.0514    1.3291 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2645    2.0845    0.1374 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1689    2.6603    1.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817    2.6594    0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6865    3.8113   -0.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0340    1.5202   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8943    0.3674    0.5014 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3269   -0.3172    0.8976 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.1745   -1.8908    0.6946 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3193   -0.2486    2.6553 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.7553    0.1616    0.4159 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0542    0.7663   -0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9113   -0.3774   -1.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9950   -0.7927   -0.6577 N   0  0  0  0  0  4  0  0  0  0  0  0
    9.9856   -0.6029    0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1451   -2.2580   -0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2001   -0.1705   -1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8399    0.8679    1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6975   -0.5751    0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3311    0.8699   -0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0459   -0.7395    1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8808   -1.2924   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7197    1.5266   -0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4131    0.7025   -1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1339    0.1324   -1.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4759   -1.1624   -0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5364    0.3229    1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2637    1.5764   -0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0198   -0.2998   -1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1972   -1.2854   -0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0165    0.6018   -0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0360    1.2729    0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0194   -0.7155    1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4530   -0.0036    1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5588   -2.4717    1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7729   -2.4597    0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9827   -2.9702   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8619   -1.2569   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1121   -2.8151    0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222   -2.4910   -0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202   -0.9739    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103   -0.1380    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3779    0.6921   -0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530   -0.4808   -1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1717    1.5332   -1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5192    1.7108    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170    0.1474   -1.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295   -0.9330   -0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9363    2.1474    2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7600    3.6866    1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2742    2.7902    1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5911    4.5738    0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    1.4452   -0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6743    1.7477   -1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9124    1.5268   -0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4856    1.2185   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1317   -1.2310   -1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1346   -0.0366   -2.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9389    0.4084    1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0479   -0.9458    1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3549   -1.3508    1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1544   -2.5348   -0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3662   -2.8121   -0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9033   -2.3900   -1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2545    0.8844   -0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9687   -0.1183   -2.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0675   -0.7560   -0.9494 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  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 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
  7 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  0
 12 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 14 62  1  0
 15 63  1  0
 15 64  1  0
 19 65  1  0
 19 66  1  0
 20 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
M  CHG  2  26  -1  30   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Palmitoylglycerol-3-phosphorylcholine	MeSH
1-O-Hexadecylpropanediol 3-phosphorylcholine	MeSH
1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphocholine	MeSH
1-Palmitoyllysophosphatidylcholine	MeSH
LYSO-PC	MeSH
Hydroxide inner salt(R)-isomer OF we 201	MeSH
1-Palmitoyl-sn-glycerol-3-phosphorylcholine	MeSH
Hydroxide inner salt(S)-isomer OF we 201	MeSH
Hydroxide inner salt(+-)-isomer OF we 201	MeSH
Palmitoyl lysophosphatidylcholine	MeSH

Chemical Formula

C₂₄H₅₀NO₇P

Average Molecular Weight

495.638

Monoisotopic Molecular Weight

495.332489952

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3

InChI Key

ASWBNKHCZGQVJV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-acyl-sn-glycero-3-phosphocholines. These are glycerophosphocholines in which the glycerol is esterified with a fatty acid at O-1 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

1-acyl-sn-glycero-3-phosphocholines

Alternative Parents

Substituents

1-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
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Alcohol
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Organic salt
Amine
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Monoacylglycerophosphocholines (LMGP01050113 )
lysophosphatidylcholine-16:0 (CPD-8343 )

Ontology

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	1.83	ALOGPS
logP	1.19	ChemAxon
logS	-6.2	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	105.12 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	142.27 m³·mol⁻¹	ChemAxon
Polarizability	58.58 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]+	219.02	30932474
DeepCCS	[M-H]-	215.76	30932474
DeepCCS	[M-2H]-	251.344	30932474
DeepCCS	[M+Na]+	227.551	30932474
AllCCS	[M+H]+	232.6	32859911
AllCCS	[M+H-H2O]+	231.2	32859911
AllCCS	[M+NH4]+	233.8	32859911
AllCCS	[M+Na]+	234.2	32859911
AllCCS	[M-H]-	227.8	32859911
AllCCS	[M+Na-2H]-	230.0	32859911
AllCCS	[M+HCOO]-	232.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Palmitoylphosphatidylcholine	CCCCCCCCCCCCCCCC(=O)OCC(O)COP([O-])(=O)OCC[N+](C)(C)C	3455.0	Standard polar	33892256
1-Palmitoylphosphatidylcholine	CCCCCCCCCCCCCCCC(=O)OCC(O)COP([O-])(=O)OCC[N+](C)(C)C	3000.4	Standard non polar	33892256
1-Palmitoylphosphatidylcholine	CCCCCCCCCCCCCCCC(=O)OCC(O)COP([O-])(=O)OCC[N+](C)(C)C	3297.5	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-Palmitoylphosphatidylcholine GC-MS (Non-derivatized) - 70eV, Positive	splash10-007k-5940000000-7a44095d145146b26fb0	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Palmitoylphosphatidylcholine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Palmitoylphosphatidylcholine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Palmitoylphosphatidylcholine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Palmitoylphosphatidylcholine 40V, Positive-QTOF	splash10-0f89-2900000000-df993115744d4a3cc9b0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Palmitoylphosphatidylcholine 6V, Positive-QTOF	splash10-000t-0600900000-8bfeefeca4c55f095d8f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Palmitoylphosphatidylcholine 20V, Positive-QTOF	splash10-0002-0200900000-c5986cd8a84403f95446	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Palmitoylphosphatidylcholine 10V, Positive-QTOF	splash10-0002-0000900000-9897dac28b8b3da04dbf	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Palmitoylphosphatidylcholine 6V, Positive-QTOF	splash10-0002-0600900000-a54c3ef06f7512a2fac2	2021-09-20	HMDB team, MONA	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

78064

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 1-Palmitoylphosphatidylcholine (HMDB0256091)

MOL for HMDB0256091 (1-Palmitoylphosphatidylcholine)

3D MOL for HMDB0256091 (1-Palmitoylphosphatidylcholine)

3D SDF for HMDB0256091 (1-Palmitoylphosphatidylcholine)

3D-SDF for HMDB0256091 (1-Palmitoylphosphatidylcholine)

PDB for HMDB0256091 (1-Palmitoylphosphatidylcholine)

3D PDB for HMDB0256091 (1-Palmitoylphosphatidylcholine)

SMILES for HMDB0256091 (1-Palmitoylphosphatidylcholine)

INCHI for HMDB0256091 (1-Palmitoylphosphatidylcholine)

Structure for HMDB0256091 (1-Palmitoylphosphatidylcholine)

3D Structure for HMDB0256091 (1-Palmitoylphosphatidylcholine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra