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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2020-11-01 18:42:41 UTC

Update Date

2021-09-14 14:59:16 UTC

HMDB ID

HMDB0240736

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dodecanoyl-sn-glycero-3-phosphocholine

Description

Dodecanoyl-sn-glycero-3-phosphocholine belongs to the class of organic compounds known as 2-acyl-sn-glycero-3-phosphocholines. These are glycerophosphocholines in which the glycerol is esterified with a fatty acid at O-2 position, and linked at position 3 to a phosphocholine. Based on a literature review very few articles have been published on Dodecanoyl-sn-glycero-3-phosphocholine.

Structure

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


  Mrv1652311012019422D          

 29 28  0  0  0  0            999 V2000
   -0.1741   -7.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5959   -7.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074   -7.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491   -8.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4190   -7.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0606   -8.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305   -8.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4722   -8.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2421   -8.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8837   -8.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6536   -8.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7820   -7.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2953   -8.9705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0652   -8.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1935   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9634   -7.5628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7068   -9.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4767   -8.8964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1184   -9.4150    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.5997  -10.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6370   -8.7734    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.7600   -9.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5299   -9.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1715  -10.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9415   -9.8595    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.7114   -9.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2378  -10.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6451   -9.0896    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
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  CHG  2  22  -1  26   1
M  END

HMDB0240736
     RDKit          3D
Dodecanoyl-sn-glycero-3-phosphocholine
 71 70  0  0  0  0  0  0  0  0999 V2000
   10.7641   -0.9919    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0172    0.2103    0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5384   -0.0090    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7251    1.1469    0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2531    0.9901    0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9734    0.8596   -0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    0.7056   -1.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -0.5182   -0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5218   -0.8133   -0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187   -1.0039   -2.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298   -1.3223   -2.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -0.2011   -1.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094    1.0037   -1.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680   -0.4372   -0.5337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381    0.4733    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2111    0.4925    1.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622   -0.7976    2.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046    0.0689    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3540   -1.0824    0.9473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8387   -1.7114    1.1524 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.9767   -2.8742    0.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8606   -2.5548    2.6743 O   0  0  0  0  0  1  0  0  0  0  0  0
   -6.1967   -0.8422    1.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2604    0.4785    0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7024    0.9962    0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4747    0.4481   -0.2603 N   0  0  0  0  0  4  0  0  0  0  0  0
   -8.2419   -0.9303   -0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8894    0.5499    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3511    1.1951   -1.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7438   -1.7613    0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8278   -0.7080   -0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2699   -1.4498   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3802    1.1037    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1890    0.3357    1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2173   -0.9267    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4135   -0.1303   -0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9518    1.2764    1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0939    2.1077    0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8784    0.1397    1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7664    1.9253    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5458    0.0279   -1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3207    1.8168   -1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3181    0.7504   -2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0115    1.6450   -0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0722   -0.3709    0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6346   -1.4024   -0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2942   -1.7647   -0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9410   -0.0244   -0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2520   -0.1046   -2.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982   -1.8712   -2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050   -2.2199   -1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2849   -1.5488   -3.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6850    1.4960   -0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7234    1.2522    2.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1108    0.6546    1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160   -1.3099    2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6489    0.9078    0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6246    0.0812   -0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7861    0.7450   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8049    1.1139    1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6182    2.0959    0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1716    0.8159    1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2352   -1.0268   -1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9669   -1.2896   -1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2885   -1.5657    0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5474    0.5133   -0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0592    1.5033    0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1359   -0.3008    0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3287    0.9867   -1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5765    2.2546   -1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0654    0.6976   -2.2141 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
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 25 62  1  0
 27 63  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
M  CHG  2  22  -1  26   1
M  END


  Mrv1652311012019422D          

 29 28  0  0  0  0            999 V2000
   -0.1741   -7.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5959   -7.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074   -7.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491   -8.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4190   -7.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0606   -8.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305   -8.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4722   -8.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2421   -8.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8837   -8.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6536   -8.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7820   -7.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2953   -8.9705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0652   -8.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1935   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9634   -7.5628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7068   -9.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4767   -8.8964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1184   -9.4150    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.5997  -10.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6370   -8.7734    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.7600   -9.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5299   -9.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1715  -10.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9415   -9.8595    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.7114   -9.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2378  -10.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6451   -9.0896    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
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  CHG  2  22  -1  26   1
M  END
> <DATABASE_ID>
HMDB0240736

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H42NO7P/c1-5-6-7-8-9-10-11-12-13-14-20(23)28-19(17-22)18-27-29(24,25)26-16-15-21(2,3)4/h19,22H,5-18H2,1-4H3

> <INCHI_KEY>
GLSCDHQUIDQFRP-UHFFFAOYSA-N

> <FORMULA>
C20H42NO7P

> <MOLECULAR_WEIGHT>
439.53

> <EXACT_MASS>
439.269889694

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
48.961325432251876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
-0.5855321831384124

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.579258211672176

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550617598182937

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983758125699806

> <JCHEM_POLAR_SURFACE_AREA>
105.12000000000002

> <JCHEM_REFRACTIVITY>
123.86969999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240736
     RDKit          3D
Dodecanoyl-sn-glycero-3-phosphocholine
 71 70  0  0  0  0  0  0  0  0999 V2000
   10.7641   -0.9919    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0172    0.2103    0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5384   -0.0090    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7251    1.1469    0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2531    0.9901    0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9734    0.8596   -0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    0.7056   -1.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -0.5182   -0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5218   -0.8133   -0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187   -1.0039   -2.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298   -1.3223   -2.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -0.2011   -1.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094    1.0037   -1.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680   -0.4372   -0.5337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381    0.4733    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2111    0.4925    1.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622   -0.7976    2.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046    0.0689    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3540   -1.0824    0.9473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8387   -1.7114    1.1524 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.9767   -2.8742    0.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8606   -2.5548    2.6743 O   0  0  0  0  0  1  0  0  0  0  0  0
   -6.1967   -0.8422    1.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2604    0.4785    0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7024    0.9962    0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4747    0.4481   -0.2603 N   0  0  0  0  0  4  0  0  0  0  0  0
   -8.2419   -0.9303   -0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8894    0.5499    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3511    1.1951   -1.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7438   -1.7613    0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8278   -0.7080   -0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2699   -1.4498   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3802    1.1037    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1890    0.3357    1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2173   -0.9267    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4135   -0.1303   -0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9518    1.2764    1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0939    2.1077    0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8784    0.1397    1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7664    1.9253    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5458    0.0279   -1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3207    1.8168   -1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3181    0.7504   -2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0115    1.6450   -0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0722   -0.3709    0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6346   -1.4024   -0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2942   -1.7647   -0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9410   -0.0244   -0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2520   -0.1046   -2.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982   -1.8712   -2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050   -2.2199   -1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2849   -1.5488   -3.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6850    1.4960   -0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7234    1.2522    2.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1108    0.6546    1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160   -1.3099    2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6489    0.9078    0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6246    0.0812   -0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7861    0.7450   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8049    1.1139    1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6182    2.0959    0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1716    0.8159    1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2352   -1.0268   -1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9669   -1.2896   -1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2885   -1.5657    0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5474    0.5133   -0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0592    1.5033    0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1359   -0.3008    0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3287    0.9867   -1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5765    2.2546   -1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0654    0.6976   -2.2141 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
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 25 62  1  0
 27 63  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
M  CHG  2  22  -1  26   1
M  END

HEADER    PROTEIN                                 01-NOV-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-NOV-20         0                                  
HETATM    1  C   UNK     0      -0.325 -14.256   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.112 -13.702   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310 -14.670   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.747 -14.117   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.945 -15.085   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.382 -14.532   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.580 -15.500   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.017 -14.947   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.215 -15.915   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.652 -15.362   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.850 -16.330   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.287 -15.777   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      14.526 -14.256   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      15.484 -16.745   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      16.922 -16.192   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.161 -14.670   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      18.598 -14.117   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      18.119 -17.160   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      19.557 -16.607   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0      20.754 -17.575   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0      19.786 -18.772   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      21.722 -16.377   0.000  0.00  0.00           O-1
HETATM   23  O   UNK     0      21.952 -18.543   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      23.389 -17.990   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.587 -18.958   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      26.024 -18.404   0.000  0.00  0.00           N+1
HETATM   27  C   UNK     0      27.461 -17.851   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.577 -19.842   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      25.471 -16.967   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   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

COMPND    HMDB0240736
HETATM    1  C1  UNL     1      10.764  -0.992   0.112  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.017   0.210   0.616  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.538  -0.009   0.343  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.725   1.147   0.817  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.253   0.990   0.588  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.973   0.860  -0.875  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.496   0.706  -1.157  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.968  -0.518  -0.505  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.522  -0.813  -0.717  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.119  -1.004  -2.161  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.630  -1.322  -2.172  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.102  -0.201  -1.568  1.00  0.00           C  
HETATM   13  O1  UNL     1       0.009   1.004  -1.940  1.00  0.00           O  
HETATM   14  O2  UNL     1      -0.968  -0.437  -0.534  1.00  0.00           O  
HETATM   15  C13 UNL     1      -1.738   0.473   0.141  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.211   0.492   1.591  1.00  0.00           C  
HETATM   17  O3  UNL     1      -1.362  -0.798   2.090  1.00  0.00           O  
HETATM   18  C15 UNL     1      -3.205   0.069   0.269  1.00  0.00           C  
HETATM   19  O4  UNL     1      -3.354  -1.082   0.947  1.00  0.00           O  
HETATM   20  P1  UNL     1      -4.839  -1.711   1.152  1.00  0.00           P  
HETATM   21  O5  UNL     1      -4.977  -2.874   0.106  1.00  0.00           O  
HETATM   22  O6  UNL     1      -4.861  -2.555   2.674  1.00  0.00           O1-
HETATM   23  O7  UNL     1      -6.197  -0.842   1.038  1.00  0.00           O  
HETATM   24  C16 UNL     1      -6.260   0.479   0.861  1.00  0.00           C  
HETATM   25  C17 UNL     1      -7.702   0.996   0.793  1.00  0.00           C  
HETATM   26  N1  UNL     1      -8.475   0.448  -0.260  1.00  0.00           N1+
HETATM   27  C18 UNL     1      -8.242  -0.930  -0.550  1.00  0.00           C  
HETATM   28  C19 UNL     1      -9.889   0.550   0.144  1.00  0.00           C  
HETATM   29  C20 UNL     1      -8.351   1.195  -1.499  1.00  0.00           C  
HETATM   30  H1  UNL     1      10.744  -1.761   0.930  1.00  0.00           H  
HETATM   31  H2  UNL     1      11.828  -0.708  -0.109  1.00  0.00           H  
HETATM   32  H3  UNL     1      10.270  -1.450  -0.755  1.00  0.00           H  
HETATM   33  H4  UNL     1      10.380   1.104   0.068  1.00  0.00           H  
HETATM   34  H5  UNL     1      10.189   0.336   1.696  1.00  0.00           H  
HETATM   35  H6  UNL     1       8.217  -0.927   0.889  1.00  0.00           H  
HETATM   36  H7  UNL     1       8.414  -0.130  -0.741  1.00  0.00           H  
HETATM   37  H8  UNL     1       7.952   1.276   1.910  1.00  0.00           H  
HETATM   38  H9  UNL     1       8.094   2.108   0.354  1.00  0.00           H  
HETATM   39  H10 UNL     1       5.878   0.140   1.208  1.00  0.00           H  
HETATM   40  H11 UNL     1       5.766   1.925   0.935  1.00  0.00           H  
HETATM   41  H12 UNL     1       6.546   0.028  -1.370  1.00  0.00           H  
HETATM   42  H13 UNL     1       6.321   1.817  -1.353  1.00  0.00           H  
HETATM   43  H14 UNL     1       4.318   0.750  -2.251  1.00  0.00           H  
HETATM   44  H15 UNL     1       4.011   1.645  -0.758  1.00  0.00           H  
HETATM   45  H16 UNL     1       4.072  -0.371   0.613  1.00  0.00           H  
HETATM   46  H17 UNL     1       4.635  -1.402  -0.712  1.00  0.00           H  
HETATM   47  H18 UNL     1       2.294  -1.765  -0.186  1.00  0.00           H  
HETATM   48  H19 UNL     1       1.941  -0.024  -0.202  1.00  0.00           H  
HETATM   49  H20 UNL     1       2.252  -0.105  -2.769  1.00  0.00           H  
HETATM   50  H21 UNL     1       2.698  -1.871  -2.539  1.00  0.00           H  
HETATM   51  H22 UNL     1       0.505  -2.220  -1.546  1.00  0.00           H  
HETATM   52  H23 UNL     1       0.285  -1.549  -3.205  1.00  0.00           H  
HETATM   53  H24 UNL     1      -1.685   1.496  -0.215  1.00  0.00           H  
HETATM   54  H25 UNL     1      -1.723   1.252   2.180  1.00  0.00           H  
HETATM   55  H26 UNL     1      -0.111   0.655   1.487  1.00  0.00           H  
HETATM   56  H27 UNL     1      -0.516  -1.310   2.090  1.00  0.00           H  
HETATM   57  H28 UNL     1      -3.649   0.908   0.841  1.00  0.00           H  
HETATM   58  H29 UNL     1      -3.625   0.081  -0.746  1.00  0.00           H  
HETATM   59  H30 UNL     1      -5.786   0.745  -0.125  1.00  0.00           H  
HETATM   60  H31 UNL     1      -5.805   1.114   1.658  1.00  0.00           H  
HETATM   61  H32 UNL     1      -7.618   2.096   0.639  1.00  0.00           H  
HETATM   62  H33 UNL     1      -8.172   0.816   1.780  1.00  0.00           H  
HETATM   63  H34 UNL     1      -7.235  -1.027  -1.012  1.00  0.00           H  
HETATM   64  H35 UNL     1      -8.967  -1.290  -1.322  1.00  0.00           H  
HETATM   65  H36 UNL     1      -8.289  -1.566   0.350  1.00  0.00           H  
HETATM   66  H37 UNL     1     -10.547   0.513  -0.737  1.00  0.00           H  
HETATM   67  H38 UNL     1     -10.059   1.503   0.684  1.00  0.00           H  
HETATM   68  H39 UNL     1     -10.136  -0.301   0.838  1.00  0.00           H  
HETATM   69  H40 UNL     1      -7.329   0.987  -1.882  1.00  0.00           H  
HETATM   70  H41 UNL     1      -8.576   2.255  -1.376  1.00  0.00           H  
HETATM   71  H42 UNL     1      -9.065   0.698  -2.214  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33   34
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9   45   46
CONECT    9   10   47   48
CONECT   10   11   49   50
CONECT   11   12   51   52
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   18   53
CONECT   16   17   54   55
CONECT   17   56
CONECT   18   19   57   58
CONECT   19   20
CONECT   20   21   21   22   23
CONECT   23   24
CONECT   24   25   59   60
CONECT   25   26   61   62
CONECT   26   27   28   29
CONECT   27   63   64   65
CONECT   28   66   67   68
CONECT   29   69   70   71
END

HMDB0240736
     RDKit          3D
Dodecanoyl-sn-glycero-3-phosphocholine
 71 70  0  0  0  0  0  0  0  0999 V2000
   10.7641   -0.9919    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0172    0.2103    0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5384   -0.0090    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7251    1.1469    0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2531    0.9901    0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9734    0.8596   -0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    0.7056   -1.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -0.5182   -0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5218   -0.8133   -0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187   -1.0039   -2.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298   -1.3223   -2.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -0.2011   -1.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094    1.0037   -1.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680   -0.4372   -0.5337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381    0.4733    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2111    0.4925    1.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622   -0.7976    2.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046    0.0689    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3540   -1.0824    0.9473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8387   -1.7114    1.1524 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.9767   -2.8742    0.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8606   -2.5548    2.6743 O   0  0  0  0  0  1  0  0  0  0  0  0
   -6.1967   -0.8422    1.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2604    0.4785    0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7024    0.9962    0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4747    0.4481   -0.2603 N   0  0  0  0  0  4  0  0  0  0  0  0
   -8.2419   -0.9303   -0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8894    0.5499    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3511    1.1951   -1.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7438   -1.7613    0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8278   -0.7080   -0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2699   -1.4498   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3802    1.1037    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1890    0.3357    1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2173   -0.9267    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4135   -0.1303   -0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9518    1.2764    1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0939    2.1077    0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8784    0.1397    1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7664    1.9253    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5458    0.0279   -1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3207    1.8168   -1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3181    0.7504   -2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0115    1.6450   -0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0722   -0.3709    0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6346   -1.4024   -0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2942   -1.7647   -0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9410   -0.0244   -0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2520   -0.1046   -2.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982   -1.8712   -2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050   -2.2199   -1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2849   -1.5488   -3.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6850    1.4960   -0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7234    1.2522    2.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1108    0.6546    1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160   -1.3099    2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6489    0.9078    0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6246    0.0812   -0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7861    0.7450   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8049    1.1139    1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6182    2.0959    0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1716    0.8159    1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2352   -1.0268   -1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9669   -1.2896   -1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2885   -1.5657    0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5474    0.5133   -0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0592    1.5033    0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1359   -0.3008    0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3287    0.9867   -1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5765    2.2546   -1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0654    0.6976   -2.2141 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
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 25 62  1  0
 27 63  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
M  CHG  2  22  -1  26   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₄₂NO₇P

Average Molecular Weight

439.53

Monoisotopic Molecular Weight

439.269889694

IUPAC Name

(2-{[2-(dodecanoyloxy)-3-hydroxypropyl phosphono]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[2-(dodecanoyloxy)-3-hydroxypropyl phosphono]oxy}ethyl)trimethylazanium

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H42NO7P/c1-5-6-7-8-9-10-11-12-13-14-20(23)28-19(17-22)18-27-29(24,25)26-16-15-21(2,3)4/h19,22H,5-18H2,1-4H3

InChI Key

GLSCDHQUIDQFRP-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphocholines

Direct Parent

2-acyl-sn-glycero-3-phosphocholines

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 32966057)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Source

Endogenous

Endogenous (HMDB: HMDB0240736)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.32	ALOGPS
logP	-0.59	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	105.12 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	123.87 m³·mol⁻¹	ChemAxon
Polarizability	48.96 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]+	212.262	30932474
DeepCCS	[M-H]-	208.243	30932474
DeepCCS	[M-2H]-	244.785	30932474
DeepCCS	[M+Na]+	221.077	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dodecanoyl-sn-glycero-3-phosphocholine	CCCCCCCCCCCC(=O)OC(CO)COP([O-])(=O)OCC[N+](C)(C)C	3070.6	Standard polar	33892256
Dodecanoyl-sn-glycero-3-phosphocholine	CCCCCCCCCCCC(=O)OC(CO)COP([O-])(=O)OCC[N+](C)(C)C	2592.3	Standard non polar	33892256
Dodecanoyl-sn-glycero-3-phosphocholine	CCCCCCCCCCCC(=O)OC(CO)COP([O-])(=O)OCC[N+](C)(C)C	2821.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dodecanoyl-sn-glycero-3-phosphocholine,1TMS,isomer #1	CCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)([O-])OCC[N+](C)(C)C	2886.3	Semi standard non polar	33892256
Dodecanoyl-sn-glycero-3-phosphocholine,1TBDMS,isomer #1	CCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C(C)(C)C)COP(=O)([O-])OCC[N+](C)(C)C	3115.9	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 - Dodecanoyl-sn-glycero-3-phosphocholine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dodecanoyl-sn-glycero-3-phosphocholine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecanoyl-sn-glycero-3-phosphocholine 10V, Positive-QTOF	splash10-0006-0000900000-81133b0a969c10db62d1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecanoyl-sn-glycero-3-phosphocholine 20V, Positive-QTOF	splash10-001i-1910200000-30aff16f02c4e42dd4e0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecanoyl-sn-glycero-3-phosphocholine 40V, Positive-QTOF	splash10-00dr-6900000000-490fd211b13f8e16b39a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecanoyl-sn-glycero-3-phosphocholine 10V, Negative-QTOF	splash10-000i-0000900000-f44992f936c85f529fea	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecanoyl-sn-glycero-3-phosphocholine 20V, Negative-QTOF	splash10-000b-0901600000-32353251b45838682dd0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecanoyl-sn-glycero-3-phosphocholine 40V, Negative-QTOF	splash10-002b-6902000000-daaa4510f813d55825ed	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

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	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	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

8400702

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10225211

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

Not Available

Showing metabocard for Dodecanoyl-sn-glycero-3-phosphocholine (HMDB0240736)

MOL for HMDB0240736 (Dodecanoyl-sn-glycero-3-phosphocholine)

3D MOL for HMDB0240736 (Dodecanoyl-sn-glycero-3-phosphocholine)

3D SDF for HMDB0240736 (Dodecanoyl-sn-glycero-3-phosphocholine)

3D-SDF for HMDB0240736 (Dodecanoyl-sn-glycero-3-phosphocholine)

PDB for HMDB0240736 (Dodecanoyl-sn-glycero-3-phosphocholine)

3D PDB for HMDB0240736 (Dodecanoyl-sn-glycero-3-phosphocholine)

SMILES for HMDB0240736 (Dodecanoyl-sn-glycero-3-phosphocholine)

INCHI for HMDB0240736 (Dodecanoyl-sn-glycero-3-phosphocholine)

Structure for HMDB0240736 (Dodecanoyl-sn-glycero-3-phosphocholine)

3D Structure for HMDB0240736 (Dodecanoyl-sn-glycero-3-phosphocholine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra