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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:56:29 UTC

Update Date

2021-09-26 22:52:47 UTC

HMDB ID

HMDB0244809

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,2-Dilauroyl-sn-glycero-3-phosphocholine

Description

(2-{[2,3-bis(dodecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage. Based on a literature review very few articles have been published on (2-{[2,3-bis(dodecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2-dilauroyl-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 1,2-Dilauroyl-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


  Mrv1652309102123562D          

 42 41  0  0  0  0            999 V2000
   13.4211    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947    8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    7.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381    7.3362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381    6.5112    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.9631    6.5112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3131    6.5112    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   24.1381    5.6862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    5.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    4.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    4.0362    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.2967    4.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1217    3.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381    8.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8526    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8526    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2815    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9960    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7105    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4249    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8539    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5684    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2828    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7118    8.9862    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  2  0  0  0  0
 12 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  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 16 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  CHG  2  21  -1  25   1
M  END

HMDB0244809
     RDKit          3D
1,2-Dilauroyl-sn-glycero-3-phosphocholine
106105  0  0  0  0  0  0  0  0999 V2000
    7.5173   -2.1753   -5.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5182   -0.8085   -6.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0434    0.1760   -5.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    0.1298   -3.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6373    1.0924   -2.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7905    1.1120   -1.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3562    1.5223   -2.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5712    1.5430   -0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1325    1.9379   -1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856    3.2892   -1.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5822    3.7356   -1.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    3.8478   -0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310    3.5889    0.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5556    4.2351   -0.7366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325    4.3702    0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6382    3.0840    1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8138    0.1543   -1.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7639   -0.8407   -1.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4115   -0.6298   -3.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4930    3.2044    2.2043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0437    2.8277    3.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699    2.3916    3.5391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678    2.9098    4.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1613    0.1828    6.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8782   -1.2698    6.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025   -1.5382    5.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486   -3.0419    5.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333   -3.2775    4.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120   -4.7385    3.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1458   -5.5262    3.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6093   -5.0105    2.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 87  1  0
 34 88  1  0
 34 89  1  0
 35 90  1  0
 35 91  1  0
 36 92  1  0
 36 93  1  0
 37 94  1  0
 37 95  1  0
 38 96  1  0
 38 97  1  0
 39 98  1  0
 39 99  1  0
 40100  1  0
 40101  1  0
 41102  1  0
 41103  1  0
 42104  1  0
 42105  1  0
 42106  1  0
M  CHG  2  21  -1  25   1
M  END


  Mrv1652309102123562D          

 42 41  0  0  0  0            999 V2000
   13.4211    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947    8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    7.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381    7.3362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381    6.5112    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.9631    6.5112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3131    6.5112    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   24.1381    5.6862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    5.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    4.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    4.0362    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.2967    4.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1217    3.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381    8.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8526    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8526    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2815    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9960    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7105    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4249    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8539    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5684    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2828    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7118    8.9862    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  2  0  0  0  0
 12 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  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 16 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  CHG  2  21  -1  25   1
M  END
> <DATABASE_ID>
HMDB0244809

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C32H64NO8P/c1-6-8-10-12-14-16-18-20-22-24-31(34)38-28-30(29-40-42(36,37)39-27-26-33(3,4)5)41-32(35)25-23-21-19-17-15-13-11-9-7-2/h30H,6-29H2,1-5H3

> <INCHI_KEY>
IJFVSSZAOYLHEE-UHFFFAOYSA-N

> <FORMULA>
C32H64NO8P

> <MOLECULAR_WEIGHT>
621.837

> <EXACT_MASS>
621.436955023

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
74.67811683899598

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[2,3-bis(dodecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
4.557247059194922

> <ALOGPS_LOGS>
-6.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169687

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
179.05709999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.41e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[2,3-bis(dodecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244809
     RDKit          3D
1,2-Dilauroyl-sn-glycero-3-phosphocholine
106105  0  0  0  0  0  0  0  0999 V2000
    7.5173   -2.1753   -5.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5182   -0.8085   -6.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0434    0.1760   -5.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    0.1298   -3.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6373    1.0924   -2.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7905    1.1120   -1.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3562    1.5223   -2.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5712    1.5430   -0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1325    1.9379   -1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856    3.2892   -1.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5822    3.7356   -1.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    3.8478   -0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310    3.5889    0.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5556    4.2351   -0.7366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325    4.3702    0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6382    3.0840    1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3182    2.1156    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4944    0.9136    0.7558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2221   -0.2972   -0.0870 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.4255   -1.5501   -0.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6239   -0.7515    0.7911 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.8138    0.1543   -1.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7639   -0.8407   -1.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4115   -0.6298   -3.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3599   -1.7225   -3.4551 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.1020   -1.9688   -2.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2869   -1.2986   -4.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6737   -2.9376   -3.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4930    3.2044    2.2043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0437    2.8277    3.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699    2.3916    3.5391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678    2.9098    4.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1564    2.2753    5.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8797    0.8126    5.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613    0.1828    6.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8782   -1.2698    6.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025   -1.5382    5.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486   -3.0419    5.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333   -3.2775    4.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120   -4.7385    3.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1458   -5.5262    3.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6093   -5.0105    2.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6362   -2.2617   -4.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4333   -2.9465   -6.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4805   -2.2769   -5.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5151   -0.5300   -6.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1909   -0.8170   -7.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0718    1.2093   -5.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0591   -0.1232   -4.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1161   -0.8727   -3.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0853    0.3968   -4.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6770    2.1471   -3.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6751    0.8429   -2.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220    0.1504   -1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1902    1.8835   -1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9274    0.6969   -2.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3402    2.4679   -2.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0417    2.1122    0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298    0.4714   -0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221    1.7691   -0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7546    1.2058   -1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6024    4.0594   -1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695    3.2460   -2.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1447    3.0654   -2.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6505    4.7485   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9585    5.1303    1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832    4.8405    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715    2.6871    1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5473    1.9536   -0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906    2.5561   -0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1889   -1.7994   -1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4797   -0.8217   -1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9408    0.3381   -3.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6326   -0.6580   -4.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9490   -2.6555   -2.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5417   -1.0380   -1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4958   -2.5389   -1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0144   -0.6139   -4.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7568   -2.2245   -4.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6661   -0.7958   -5.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5157   -3.6163   -2.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3299   -3.4616   -4.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6803   -2.7745   -4.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8488    2.4159    4.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1124    3.9801    4.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2190    2.7671    6.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3875    0.5476    4.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7999    0.2690    7.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3749   -1.7196    7.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8616   -1.7716    6.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197   -1.0799    5.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776   -1.1344    4.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7323   -3.5083    5.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7267   -3.4957    6.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697   -2.6905    4.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4444   -6.5877    3.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5161   -5.4257    4.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9489   -5.8586    1.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5386   -4.4749    2.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145   -4.3592    1.6874 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  2  0
 12 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  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 16 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
  9 61  1  0
 10 62  1  0
 10 63  1  0
 11 64  1  0
 11 65  1  0
 15 66  1  0
 15 67  1  0
 16 68  1  0
 17 69  1  0
 17 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  0
 24 74  1  0
 26 75  1  0
 26 76  1  0
 26 77  1  0
 27 78  1  0
 27 79  1  0
 27 80  1  0
 28 81  1  0
 28 82  1  0
 28 83  1  0
 32 84  1  0
 32 85  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  0
 34 89  1  0
 35 90  1  0
 35 91  1  0
 36 92  1  0
 36 93  1  0
 37 94  1  0
 37 95  1  0
 38 96  1  0
 38 97  1  0
 39 98  1  0
 39 99  1  0
 40100  1  0
 40101  1  0
 41102  1  0
 41103  1  0
 42104  1  0
 42105  1  0
 42106  1  0
M  CHG  2  21  -1  25   1
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      25.053  16.004   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.386  16.774   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      27.720  16.004   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.054  16.774   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.387  16.004   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      31.721  16.774   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      33.055  16.004   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      34.388  16.774   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      35.722  16.004   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      37.056  16.774   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      38.389  16.004   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      39.723  16.774   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      39.723  18.314   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      41.057  16.004   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      42.390  16.774   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      43.724  16.004   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      43.724  14.464   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      45.058  13.694   0.000  0.00  0.00           O+0
HETATM   19  P   UNK     0      45.058  12.154   0.000  0.00  0.00           P+0
HETATM   20  O   UNK     0      46.598  12.154   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      43.518  12.154   0.000  0.00  0.00           O-1
HETATM   22  O   UNK     0      45.058  10.614   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      43.724   9.844   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      43.724   8.304   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      42.390   7.534   0.000  0.00  0.00           N+1
HETATM   26  C   UNK     0      41.620   8.868   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      43.160   6.200   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      41.057   6.764   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      45.058  16.774   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      46.392  16.004   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      46.392  14.464   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      47.725  16.774   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      49.059  16.004   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      50.393  16.774   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      51.726  16.004   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      53.060  16.774   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      54.394  16.004   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      55.727  16.774   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      57.061  16.004   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      58.395  16.774   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      59.728  16.004   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      61.062  16.774   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   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   29                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
CONECT   29   16   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   82    0
END

COMPND    HMDB0244809
HETATM    1  C1  UNL     1       7.517  -2.175  -5.623  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.518  -0.808  -6.238  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.043   0.176  -5.202  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.120   0.130  -3.990  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.637   1.092  -2.977  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.791   1.112  -1.737  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.356   1.522  -2.051  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.571   1.543  -0.774  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.133   1.938  -1.004  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.986   3.289  -1.619  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.582   3.736  -1.853  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.752   3.848  -0.651  1.00  0.00           C  
HETATM   13  O1  UNL     1       1.231   3.589   0.482  1.00  0.00           O  
HETATM   14  O2  UNL     1      -0.556   4.235  -0.737  1.00  0.00           O  
HETATM   15  C13 UNL     1      -1.433   4.370   0.359  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.638   3.084   1.101  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.318   2.116   0.126  1.00  0.00           C  
HETATM   18  O3  UNL     1      -2.494   0.914   0.756  1.00  0.00           O  
HETATM   19  P1  UNL     1      -3.222  -0.297  -0.087  1.00  0.00           P  
HETATM   20  O4  UNL     1      -2.426  -1.550  -0.255  1.00  0.00           O  
HETATM   21  O5  UNL     1      -4.624  -0.751   0.791  1.00  0.00           O1-
HETATM   22  O6  UNL     1      -3.814   0.154  -1.622  1.00  0.00           O  
HETATM   23  C16 UNL     1      -4.764  -0.841  -1.937  1.00  0.00           C  
HETATM   24  C17 UNL     1      -5.412  -0.630  -3.267  1.00  0.00           C  
HETATM   25  N1  UNL     1      -6.360  -1.723  -3.455  1.00  0.00           N1+
HETATM   26  C18 UNL     1      -7.102  -1.969  -2.230  1.00  0.00           C  
HETATM   27  C19 UNL     1      -7.287  -1.299  -4.495  1.00  0.00           C  
HETATM   28  C20 UNL     1      -5.674  -2.938  -3.799  1.00  0.00           C  
HETATM   29  O7  UNL     1      -2.493   3.204   2.204  1.00  0.00           O  
HETATM   30  C21 UNL     1      -2.044   2.828   3.455  1.00  0.00           C  
HETATM   31  O8  UNL     1      -0.870   2.392   3.539  1.00  0.00           O  
HETATM   32  C22 UNL     1      -2.868   2.910   4.684  1.00  0.00           C  
HETATM   33  C23 UNL     1      -2.156   2.275   5.854  1.00  0.00           C  
HETATM   34  C24 UNL     1      -1.880   0.813   5.637  1.00  0.00           C  
HETATM   35  C25 UNL     1      -1.161   0.183   6.810  1.00  0.00           C  
HETATM   36  C26 UNL     1      -0.878  -1.270   6.594  1.00  0.00           C  
HETATM   37  C27 UNL     1      -0.002  -1.538   5.402  1.00  0.00           C  
HETATM   38  C28 UNL     1       0.249  -3.042   5.228  1.00  0.00           C  
HETATM   39  C29 UNL     1       1.133  -3.278   4.021  1.00  0.00           C  
HETATM   40  C30 UNL     1       1.412  -4.739   3.782  1.00  0.00           C  
HETATM   41  C31 UNL     1       0.146  -5.526   3.542  1.00  0.00           C  
HETATM   42  C32 UNL     1      -0.609  -5.011   2.334  1.00  0.00           C  
HETATM   43  H1  UNL     1       6.636  -2.262  -4.945  1.00  0.00           H  
HETATM   44  H2  UNL     1       7.433  -2.947  -6.411  1.00  0.00           H  
HETATM   45  H3  UNL     1       8.480  -2.277  -5.047  1.00  0.00           H  
HETATM   46  H4  UNL     1       6.515  -0.530  -6.597  1.00  0.00           H  
HETATM   47  H5  UNL     1       8.191  -0.817  -7.111  1.00  0.00           H  
HETATM   48  H6  UNL     1       8.072   1.209  -5.595  1.00  0.00           H  
HETATM   49  H7  UNL     1       9.059  -0.123  -4.912  1.00  0.00           H  
HETATM   50  H8  UNL     1       7.116  -0.873  -3.527  1.00  0.00           H  
HETATM   51  H9  UNL     1       6.085   0.397  -4.287  1.00  0.00           H  
HETATM   52  H10 UNL     1       7.677   2.147  -3.340  1.00  0.00           H  
HETATM   53  H11 UNL     1       8.675   0.843  -2.673  1.00  0.00           H  
HETATM   54  H12 UNL     1       6.822   0.150  -1.193  1.00  0.00           H  
HETATM   55  H13 UNL     1       7.190   1.884  -1.055  1.00  0.00           H  
HETATM   56  H14 UNL     1       4.927   0.697  -2.670  1.00  0.00           H  
HETATM   57  H15 UNL     1       5.340   2.468  -2.614  1.00  0.00           H  
HETATM   58  H16 UNL     1       5.042   2.112   0.045  1.00  0.00           H  
HETATM   59  H17 UNL     1       4.530   0.471  -0.417  1.00  0.00           H  
HETATM   60  H18 UNL     1       2.522   1.769  -0.100  1.00  0.00           H  
HETATM   61  H19 UNL     1       2.755   1.206  -1.780  1.00  0.00           H  
HETATM   62  H20 UNL     1       3.602   4.059  -1.076  1.00  0.00           H  
HETATM   63  H21 UNL     1       3.469   3.246  -2.638  1.00  0.00           H  
HETATM   64  H22 UNL     1       1.145   3.065  -2.622  1.00  0.00           H  
HETATM   65  H23 UNL     1       1.651   4.748  -2.342  1.00  0.00           H  
HETATM   66  H24 UNL     1      -0.958   5.130   1.049  1.00  0.00           H  
HETATM   67  H25 UNL     1      -2.383   4.840   0.039  1.00  0.00           H  
HETATM   68  H26 UNL     1      -0.671   2.687   1.435  1.00  0.00           H  
HETATM   69  H27 UNL     1      -1.547   1.954  -0.682  1.00  0.00           H  
HETATM   70  H28 UNL     1      -3.191   2.556  -0.344  1.00  0.00           H  
HETATM   71  H29 UNL     1      -4.189  -1.799  -1.885  1.00  0.00           H  
HETATM   72  H30 UNL     1      -5.480  -0.822  -1.083  1.00  0.00           H  
HETATM   73  H31 UNL     1      -5.941   0.338  -3.224  1.00  0.00           H  
HETATM   74  H32 UNL     1      -4.633  -0.658  -4.038  1.00  0.00           H  
HETATM   75  H33 UNL     1      -7.949  -2.655  -2.503  1.00  0.00           H  
HETATM   76  H34 UNL     1      -7.542  -1.038  -1.812  1.00  0.00           H  
HETATM   77  H35 UNL     1      -6.496  -2.539  -1.501  1.00  0.00           H  
HETATM   78  H36 UNL     1      -8.014  -0.614  -4.043  1.00  0.00           H  
HETATM   79  H37 UNL     1      -7.757  -2.224  -4.903  1.00  0.00           H  
HETATM   80  H38 UNL     1      -6.666  -0.796  -5.268  1.00  0.00           H  
HETATM   81  H39 UNL     1      -5.516  -3.616  -2.946  1.00  0.00           H  
HETATM   82  H40 UNL     1      -6.330  -3.462  -4.542  1.00  0.00           H  
HETATM   83  H41 UNL     1      -4.680  -2.774  -4.257  1.00  0.00           H  
HETATM   84  H42 UNL     1      -3.849   2.416   4.522  1.00  0.00           H  
HETATM   85  H43 UNL     1      -3.112   3.980   4.933  1.00  0.00           H  
HETATM   86  H44 UNL     1      -2.830   2.404   6.732  1.00  0.00           H  
HETATM   87  H45 UNL     1      -1.219   2.767   6.109  1.00  0.00           H  
HETATM   88  H46 UNL     1      -1.388   0.548   4.713  1.00  0.00           H  
HETATM   89  H47 UNL     1      -2.878   0.270   5.602  1.00  0.00           H  
HETATM   90  H48 UNL     1      -0.225   0.731   7.069  1.00  0.00           H  
HETATM   91  H49 UNL     1      -1.800   0.269   7.732  1.00  0.00           H  
HETATM   92  H50 UNL     1      -0.375  -1.720   7.466  1.00  0.00           H  
HETATM   93  H51 UNL     1      -1.862  -1.772   6.380  1.00  0.00           H  
HETATM   94  H52 UNL     1       1.020  -1.080   5.539  1.00  0.00           H  
HETATM   95  H53 UNL     1      -0.378  -1.134   4.447  1.00  0.00           H  
HETATM   96  H54 UNL     1      -0.732  -3.508   5.067  1.00  0.00           H  
HETATM   97  H55 UNL     1       0.727  -3.496   6.094  1.00  0.00           H  
HETATM   98  H56 UNL     1       2.070  -2.691   4.081  1.00  0.00           H  
HETATM   99  H57 UNL     1       0.599  -2.905   3.099  1.00  0.00           H  
HETATM  100  H58 UNL     1       1.940  -5.218   4.612  1.00  0.00           H  
HETATM  101  H59 UNL     1       1.988  -4.810   2.818  1.00  0.00           H  
HETATM  102  H60 UNL     1       0.444  -6.588   3.415  1.00  0.00           H  
HETATM  103  H61 UNL     1      -0.516  -5.426   4.423  1.00  0.00           H  
HETATM  104  H62 UNL     1      -0.949  -5.859   1.694  1.00  0.00           H  
HETATM  105  H63 UNL     1      -1.539  -4.475   2.652  1.00  0.00           H  
HETATM  106  H64 UNL     1      -0.014  -4.359   1.687  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   46   47
CONECT    3    4   48   49
CONECT    4    5   50   51
CONECT    5    6   52   53
CONECT    6    7   54   55
CONECT    7    8   56   57
CONECT    8    9   58   59
CONECT    9   10   60   61
CONECT   10   11   62   63
CONECT   11   12   64   65
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   66   67
CONECT   16   17   29   68
CONECT   17   18   69   70
CONECT   18   19
CONECT   19   20   20   21   22
CONECT   22   23
CONECT   23   24   71   72
CONECT   24   25   73   74
CONECT   25   26   27   28
CONECT   26   75   76   77
CONECT   27   78   79   80
CONECT   28   81   82   83
CONECT   29   30
CONECT   30   31   31   32
CONECT   32   33   84   85
CONECT   33   34   86   87
CONECT   34   35   88   89
CONECT   35   36   90   91
CONECT   36   37   92   93
CONECT   37   38   94   95
CONECT   38   39   96   97
CONECT   39   40   98   99
CONECT   40   41  100  101
CONECT   41   42  102  103
CONECT   42  104  105  106
END

HMDB0244809
     RDKit          3D
1,2-Dilauroyl-sn-glycero-3-phosphocholine
106105  0  0  0  0  0  0  0  0999 V2000
    7.5173   -2.1753   -5.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5182   -0.8085   -6.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0434    0.1760   -5.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    0.1298   -3.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6373    1.0924   -2.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7905    1.1120   -1.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3562    1.5223   -2.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5712    1.5430   -0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1325    1.9379   -1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856    3.2892   -1.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5822    3.7356   -1.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    3.8478   -0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310    3.5889    0.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5556    4.2351   -0.7366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325    4.3702    0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6382    3.0840    1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3182    2.1156    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4944    0.9136    0.7558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2221   -0.2972   -0.0870 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.4255   -1.5501   -0.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6239   -0.7515    0.7911 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.8138    0.1543   -1.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7639   -0.8407   -1.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4115   -0.6298   -3.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3599   -1.7225   -3.4551 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.1020   -1.9688   -2.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2869   -1.2986   -4.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6737   -2.9376   -3.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4930    3.2044    2.2043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0437    2.8277    3.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699    2.3916    3.5391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678    2.9098    4.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1564    2.2753    5.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8797    0.8126    5.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613    0.1828    6.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8782   -1.2698    6.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025   -1.5382    5.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486   -3.0419    5.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333   -3.2775    4.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120   -4.7385    3.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1458   -5.5262    3.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6093   -5.0105    2.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6362   -2.2617   -4.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4333   -2.9465   -6.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5151   -0.5300   -6.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0853    0.3968   -4.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6770    2.1471   -3.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8220    0.1504   -1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1902    1.8835   -1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9274    0.6969   -2.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3402    2.4679   -2.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0417    2.1122    0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298    0.4714   -0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221    1.7691   -0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7546    1.2058   -1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6024    4.0594   -1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695    3.2460   -2.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1447    3.0654   -2.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6505    4.7485   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3832    4.8405    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5473    1.9536   -0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906    2.5561   -0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1889   -1.7994   -1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4797   -0.8217   -1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9408    0.3381   -3.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6326   -0.6580   -4.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9490   -2.6555   -2.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5417   -1.0380   -1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4958   -2.5389   -1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0144   -0.6139   -4.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7568   -2.2245   -4.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6661   -0.7958   -5.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5157   -3.6163   -2.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3299   -3.4616   -4.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6803   -2.7745   -4.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8488    2.4159    4.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1124    3.9801    4.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299    2.4043    6.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190    2.7671    6.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3875    0.5476    4.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8776    0.2700    5.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2255    0.7307    7.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7999    0.2690    7.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3749   -1.7196    7.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8616   -1.7716    6.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197   -1.0799    5.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776   -1.1344    4.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7323   -3.5083    5.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7267   -3.4957    6.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697   -2.6905    4.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5987   -2.9050    3.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403   -5.2182    4.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881   -4.8104    2.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -6.5877    3.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5386   -4.4749    2.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145   -4.3592    1.6874 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
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 40100  1  0
 40101  1  0
 41102  1  0
 41103  1  0
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 42105  1  0
 42106  1  0
M  CHG  2  21  -1  25   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2-DLPC	MeSH
1,2-Dilauroylphosphatidylcholine	MeSH
1,2-Dilauroylphosphatidylcholine, (+-)-isomer	MeSH
1,2-Dilauroylphosphatidylcholine, (R)-isomer	MeSH
Dilauroyl lecithin	MeSH
Dilauroylphosphatidylcholine	MeSH
Dilaurylphosphatidylcholine	MeSH

Chemical Formula

C₃₂H₆₄NO₈P

Average Molecular Weight

621.837

Monoisotopic Molecular Weight

621.436955023

IUPAC Name

(2-{[2,3-bis(dodecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[2,3-bis(dodecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC

InChI Identifier

InChI=1S/C32H64NO8P/c1-6-8-10-12-14-16-18-20-22-24-31(34)38-28-30(29-40-42(36,37)39-27-26-33(3,4)5)41-32(35)25-23-21-19-17-15-13-11-9-7-2/h30H,6-29H2,1-5H3

InChI Key

IJFVSSZAOYLHEE-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphocholines

Direct Parent

Phosphatidylcholines

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

a small molecule (CPD-10528 )

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	3.57	ALOGPS
logP	4.56	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	111.19 Å²	ChemAxon
Rotatable Bond Count	32	ChemAxon
Refractivity	179.06 m³·mol⁻¹	ChemAxon
Polarizability	74.68 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	254.399	30932474
DeepCCS	[M-H]-	251.984	30932474
DeepCCS	[M-2H]-	285.351	30932474
DeepCCS	[M+Na]+	261.715	30932474
AllCCS	[M+H]+	265.2	32859911
AllCCS	[M+H-H2O]+	264.7	32859911
AllCCS	[M+NH4]+	265.7	32859911
AllCCS	[M+Na]+	265.8	32859911
AllCCS	[M-H]-	252.6	32859911
AllCCS	[M+Na-2H]-	255.6	32859911
AllCCS	[M+HCOO]-	259.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2-Dilauroyl-sn-glycero-3-phosphocholine	CCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC	4136.8	Standard polar	33892256
1,2-Dilauroyl-sn-glycero-3-phosphocholine	CCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC	3529.5	Standard non polar	33892256
1,2-Dilauroyl-sn-glycero-3-phosphocholine	CCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC	3923.4	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dilauroyl-sn-glycero-3-phosphocholine 10V, Negative-QTOF	splash10-0a4i-0000009000-840df56cf0671314ee5a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dilauroyl-sn-glycero-3-phosphocholine 20V, Negative-QTOF	splash10-0a4i-0100009000-d81807d1d2badb5fcb25	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dilauroyl-sn-glycero-3-phosphocholine 40V, Negative-QTOF	splash10-0a4k-0900009000-d9ea82bbe9c53bbadd51	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dilauroyl-sn-glycero-3-phosphocholine 10V, Positive-QTOF	splash10-004i-0000009000-767cdaf72974c660e89b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dilauroyl-sn-glycero-3-phosphocholine 20V, Positive-QTOF	splash10-004i-0000019000-707bd3707bc5679b18d2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dilauroyl-sn-glycero-3-phosphocholine 40V, Positive-QTOF	splash10-0002-0101911000-c7f55aae62ab5d6a40c2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dilauroyl-sn-glycero-3-phosphocholine 10V, Positive-QTOF	splash10-0006-0000009000-c981a0e2ff43be5e5f25	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dilauroyl-sn-glycero-3-phosphocholine 20V, Positive-QTOF	splash10-0006-0000019000-8b4a9e5b1a84b49df272	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dilauroyl-sn-glycero-3-phosphocholine 40V, Positive-QTOF	splash10-03dj-0601911000-ceaceca81c6946ef5b0b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dilauroyl-sn-glycero-3-phosphocholine 10V, Positive-QTOF	splash10-00di-0000009000-d1c730bb16f14c24fabb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dilauroyl-sn-glycero-3-phosphocholine 20V, Positive-QTOF	splash10-00e9-0600009000-6f894d2a48504812bbea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dilauroyl-sn-glycero-3-phosphocholine 40V, Positive-QTOF	splash10-0089-1900312000-291ee71591ad75831080	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

58754

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

65262

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 1,2-Dilauroyl-sn-glycero-3-phosphocholine (HMDB0244809)

MOL for HMDB0244809 (1,2-Dilauroyl-sn-glycero-3-phosphocholine)

3D MOL for HMDB0244809 (1,2-Dilauroyl-sn-glycero-3-phosphocholine)

3D SDF for HMDB0244809 (1,2-Dilauroyl-sn-glycero-3-phosphocholine)

3D-SDF for HMDB0244809 (1,2-Dilauroyl-sn-glycero-3-phosphocholine)

PDB for HMDB0244809 (1,2-Dilauroyl-sn-glycero-3-phosphocholine)

3D PDB for HMDB0244809 (1,2-Dilauroyl-sn-glycero-3-phosphocholine)

SMILES for HMDB0244809 (1,2-Dilauroyl-sn-glycero-3-phosphocholine)

INCHI for HMDB0244809 (1,2-Dilauroyl-sn-glycero-3-phosphocholine)

Structure for HMDB0244809 (1,2-Dilauroyl-sn-glycero-3-phosphocholine)

3D Structure for HMDB0244809 (1,2-Dilauroyl-sn-glycero-3-phosphocholine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra