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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:30:52 UTC

Update Date

2021-09-26 23:11:41 UTC

HMDB ID

HMDB0256191

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Hexadecyl-2-tridecanoyl-glycero-3-phosphoethanolamine

Description

1-Hexadecyl-2-tridecanoyl-glycero-3-phosphoethanolamine belongs to the class of organic compounds known as 1-alkyl,2-acylglycerophosphoethanolamines. These are glycerophosphoethanolamines that carry exactly one acyl chain attached to the glycerol moiety through an ester linkage at the O2-position, and one alkyl chain attached through an ether linkage at the O1-position. Based on a literature review very few articles have been published on 1-Hexadecyl-2-tridecanoyl-glycero-3-phosphoethanolamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-hexadecyl-2-tridecanoyl-glycero-3-phosphoethanolamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Hexadecyl-2-tridecanoyl-glycero-3-phosphoethanolamine 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

  Mrv1652309112118312D          

 43 42  0  0  0  0            999 V2000
   17.8480   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2770   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9914   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7059   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4204   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1349   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8493   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5638   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2783   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9927   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7072   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4217   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1362   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796   11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085   11.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230   12.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230   13.1921    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.5980   13.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2480   13.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230   14.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374   14.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374   15.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519   15.6671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230   10.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374   11.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5664   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2809   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9953   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7098   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4243   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1387   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8532   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5677   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2822   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7111   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 19 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
 42 43  1  0  0  0  0
M  END

HMDB0256191
     RDKit          3D
1-Hexadecyl-2-tridecanoyl-glycero-3-phosphoethanolamine
113112  0  0  0  0  0  0  0  0999 V2000
   13.9297   -0.6306   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3192   -1.9976   -0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1727   -2.7491    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2985   -2.0075    1.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9233   -1.8334    0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693   -1.0941    1.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6750   -0.8663    1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0450   -2.1843    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6255   -1.9532    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6442   -1.1705   -0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3989   -0.9635   -1.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210   -0.2901   -1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5327   -0.9247   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633   -0.1329    0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367    1.2520    0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251    2.0663    1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415    2.2233    0.5488 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4193    5.3939   -0.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1887    6.3782    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5766    6.2761   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1636    4.9877    0.1027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5813    0.6413   -0.8212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7217   -0.0349   -2.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9438    0.3464   -2.9466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7186   -1.1262   -2.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6335   -1.2467   -1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6321   -2.3468   -1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5515   -2.2464   -2.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4337   -1.1273   -2.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4981   -0.7492   -1.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9955   -0.2222   -0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0323    0.1497    0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8450   -0.8650    1.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6554   -1.8272    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4965   -2.6662    1.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3278   -3.6505    0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4480   -0.2570   -1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6676   -0.6991    0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
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 41 42  1  0
 42 43  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  7 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
  9 61  1  0
  9 62  1  0
 10 63  1  0
 10 64  1  0
 11 65  1  0
 11 66  1  0
 12 67  1  0
 12 68  1  0
 13 69  1  0
 13 70  1  0
 14 71  1  0
 14 72  1  0
 15 73  1  0
 15 74  1  0
 16 75  1  0
 16 76  1  0
 18 77  1  0
 18 78  1  0
 19 79  1  0
 20 80  1  0
 20 81  1  0
 24 82  1  0
 26 83  1  0
 26 84  1  0
 27 85  1  0
 27 86  1  0
 28 87  1  0
 28 88  1  0
 32 89  1  0
 32 90  1  0
 33 91  1  0
 33 92  1  0
 34 93  1  0
 34 94  1  0
 35 95  1  0
 35 96  1  0
 36 97  1  0
 36 98  1  0
 37 99  1  0
 37100  1  0
 38101  1  0
 38102  1  0
 39103  1  0
 39104  1  0
 40105  1  0
 40106  1  0
 41107  1  0
 41108  1  0
 42109  1  0
 42110  1  0
 43111  1  0
 43112  1  0
 43113  1  0
M  END

  Mrv1652309112118312D          

 43 42  0  0  0  0            999 V2000
   17.8480   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2770   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9914   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7059   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4204   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1349   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8493   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5638   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2783   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9927   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7072   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4217   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1362   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796   11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085   11.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230   12.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230   13.1921    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.5980   13.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2480   13.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230   14.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374   14.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374   15.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519   15.6671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230   10.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374   11.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5664   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2809   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9953   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7098   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4243   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1387   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8532   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5677   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2822   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7111   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 19 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
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256191

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C34H70NO7P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-29-39-31-33(32-41-43(37,38)40-30-28-35)42-34(36)27-25-23-21-19-14-12-10-8-6-4-2/h33H,3-32,35H2,1-2H3,(H,37,38)

> <INCHI_KEY>
NDIULWDDKANRGE-UHFFFAOYSA-N

> <FORMULA>
C34H70NO7P

> <MOLECULAR_WEIGHT>
635.908

> <EXACT_MASS>
635.488990596

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
80.2188635346148

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[3-(hexadecyloxy)-2-(tridecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.01

> <JCHEM_LOGP>
9.498004959878518

> <ALOGPS_LOGS>
-6.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688038418317845

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362307

> <JCHEM_POLAR_SURFACE_AREA>
117.31

> <JCHEM_REFRACTIVITY>
177.44629999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.70e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(3-(hexadecyloxy)-2-(tridecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256191
     RDKit          3D
1-Hexadecyl-2-tridecanoyl-glycero-3-phosphoethanolamine
113112  0  0  0  0  0  0  0  0999 V2000
   13.9297   -0.6306   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3192   -1.9976   -0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1727   -2.7491    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2985   -2.0075    1.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9233   -1.8334    0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693   -1.0941    1.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6750   -0.8663    1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0450   -2.1843    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6255   -1.9532    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6442   -1.1705   -0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3989   -0.9635   -1.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210   -0.2901   -1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5327   -0.9247   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633   -0.1329    0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367    1.2520    0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251    2.0663    1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415    2.2233    0.5488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604    1.2243    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6362    1.6717   -0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1902    2.9648   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474    3.8760   -0.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428    5.3485    0.5140 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9813    6.4599   -0.0287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723    5.3792    2.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4193    5.3939   -0.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1887    6.3782    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5766    6.2761   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1636    4.9877    0.1027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5813    0.6413   -0.8212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7217   -0.0349   -2.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9438    0.3464   -2.9466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7186   -1.1262   -2.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6335   -1.2467   -1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6321   -2.3468   -1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5515   -2.2464   -2.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4337   -1.1273   -2.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4981   -0.7492   -1.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9955   -0.2222   -0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0323    0.1497    0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8450   -0.8650    1.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6554   -1.8272    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4965   -2.6662    1.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3278   -3.6505    0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1582    0.0998   -0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4480   -0.2570   -1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6676   -0.6991    0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0349   -2.5467   -1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3847   -1.9418   -1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1389   -2.9433    0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6449   -3.7099    0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1940   -2.5859    2.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7413   -1.0251    1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0031   -1.2210   -0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5504   -2.8239    0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9577   -1.7862    2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5634   -0.1576    1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0912   -0.2785    1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8004   -0.3007    0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8651   -2.7173    1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5967   -2.8628    0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0900   -2.8843    0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1984   -1.2743    1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0633   -0.1152   -0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4412   -1.6245   -1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6997   -0.3478   -2.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687   -1.9305   -2.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886   -0.1481   -2.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5744    0.7391   -0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0851   -1.0772    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -1.9126   -0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6723   -0.1902   -0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464   -0.7180    1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3457    1.2677    1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    1.7622   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8700    3.1161    1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632    1.7908    2.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2415    0.2177    0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226    1.1625    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1066    1.8179   -1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9390    3.3055   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7249    2.9074    0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7572    6.3201    2.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7364    7.3552    0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3019    6.2412    1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4960    6.4587   -1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2559    7.0565    0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1699    4.4385   -0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7070    4.5366    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1667   -2.0646   -2.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3104   -0.8875   -3.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1769   -0.2884   -0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0804   -1.4051   -0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1131   -2.6285   -0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9397   -3.2628   -1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0013   -2.5384   -3.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2373   -3.1779   -2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9843   -1.3059   -3.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8493   -0.1734   -2.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2937   -1.5101   -1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1037    0.1373   -2.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2431   -0.9056    0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4509    0.7547   -0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6918    0.9302    0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4858    0.7956    1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5742   -0.3098    2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2230   -1.4286    2.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3341   -1.4130   -0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9486   -2.5973    0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7549   -3.2103    2.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1601   -1.9988    2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3564   -3.6892    1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3760   -3.3974   -0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8921   -4.6722    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 19 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
 42 43  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  7 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
  9 61  1  0
  9 62  1  0
 10 63  1  0
 10 64  1  0
 11 65  1  0
 11 66  1  0
 12 67  1  0
 12 68  1  0
 13 69  1  0
 13 70  1  0
 14 71  1  0
 14 72  1  0
 15 73  1  0
 15 74  1  0
 16 75  1  0
 16 76  1  0
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 20 81  1  0
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 28 88  1  0
 32 89  1  0
 32 90  1  0
 33 91  1  0
 33 92  1  0
 34 93  1  0
 34 94  1  0
 35 95  1  0
 35 96  1  0
 36 97  1  0
 36 98  1  0
 37 99  1  0
 37100  1  0
 38101  1  0
 38102  1  0
 39103  1  0
 39104  1  0
 40105  1  0
 40106  1  0
 41107  1  0
 41108  1  0
 42109  1  0
 42110  1  0
 43111  1  0
 43112  1  0
 43113  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      33.316  20.775   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      34.650  20.005   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      35.984  20.775   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      37.317  20.005   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      38.651  20.775   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      39.985  20.005   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      41.318  20.775   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      42.652  20.005   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      43.986  20.775   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      45.319  20.005   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      46.653  20.775   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      47.987  20.005   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      49.320  20.775   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      50.654  20.005   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      51.988  20.775   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      53.322  20.005   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      54.655  20.775   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      55.989  20.005   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      57.323  20.775   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      57.323  22.315   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      58.656  23.085   0.000  0.00  0.00           O+0
HETATM   22  P   UNK     0      58.656  24.625   0.000  0.00  0.00           P+0
HETATM   23  O   UNK     0      57.116  24.625   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      60.196  24.625   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      58.656  26.165   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      59.990  26.935   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      59.990  28.475   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      61.324  29.245   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0      58.656  20.005   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      59.990  20.775   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      59.990  22.315   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      61.324  20.005   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      62.657  20.775   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      63.991  20.005   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      65.325  20.775   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      66.658  20.005   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      67.992  20.775   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      69.326  20.005   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      70.659  20.775   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      71.993  20.005   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      73.327  20.775   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      74.660  20.005   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      75.994  20.775   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   29                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   19   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   43                                                       
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   84    0
END

COMPND    HMDB0256191
HETATM    1  C1  UNL     1      13.930  -0.631  -0.658  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.319  -1.998  -0.907  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.173  -2.749   0.376  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.298  -2.008   1.342  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.923  -1.833   0.701  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.069  -1.094   1.704  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.675  -0.866   1.139  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.045  -2.184   0.856  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.626  -1.953   0.304  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.644  -1.170  -0.953  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.399  -0.963  -1.713  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.221  -0.290  -1.147  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.533  -0.925  -0.011  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.263  -0.133   0.394  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.537   1.252   0.797  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.425   2.066   1.314  1.00  0.00           C  
HETATM   17  O1  UNL     1       0.341   2.223   0.549  1.00  0.00           O  
HETATM   18  C17 UNL     1      -0.560   1.224   0.367  1.00  0.00           C  
HETATM   19  C18 UNL     1      -1.636   1.672  -0.623  1.00  0.00           C  
HETATM   20  C19 UNL     1      -2.190   2.965  -0.162  1.00  0.00           C  
HETATM   21  O2  UNL     1      -1.147   3.876  -0.016  1.00  0.00           O  
HETATM   22  P1  UNL     1      -1.843   5.348   0.514  1.00  0.00           P  
HETATM   23  O3  UNL     1      -0.981   6.460  -0.029  1.00  0.00           O  
HETATM   24  O4  UNL     1      -1.872   5.379   2.218  1.00  0.00           O  
HETATM   25  O5  UNL     1      -3.419   5.394  -0.069  1.00  0.00           O  
HETATM   26  C20 UNL     1      -4.189   6.378   0.539  1.00  0.00           C  
HETATM   27  C21 UNL     1      -5.577   6.276  -0.103  1.00  0.00           C  
HETATM   28  N1  UNL     1      -6.164   4.988   0.103  1.00  0.00           N  
HETATM   29  O6  UNL     1      -2.581   0.641  -0.821  1.00  0.00           O  
HETATM   30  C22 UNL     1      -2.722  -0.035  -2.039  1.00  0.00           C  
HETATM   31  O7  UNL     1      -1.944   0.346  -2.947  1.00  0.00           O  
HETATM   32  C23 UNL     1      -3.719  -1.126  -2.236  1.00  0.00           C  
HETATM   33  C24 UNL     1      -4.634  -1.247  -1.034  1.00  0.00           C  
HETATM   34  C25 UNL     1      -5.632  -2.347  -1.199  1.00  0.00           C  
HETATM   35  C26 UNL     1      -6.551  -2.246  -2.346  1.00  0.00           C  
HETATM   36  C27 UNL     1      -7.434  -1.127  -2.602  1.00  0.00           C  
HETATM   37  C28 UNL     1      -8.498  -0.749  -1.629  1.00  0.00           C  
HETATM   38  C29 UNL     1      -7.995  -0.222  -0.331  1.00  0.00           C  
HETATM   39  C30 UNL     1      -9.032   0.150   0.659  1.00  0.00           C  
HETATM   40  C31 UNL     1      -9.845  -0.865   1.319  1.00  0.00           C  
HETATM   41  C32 UNL     1     -10.655  -1.827   0.537  1.00  0.00           C  
HETATM   42  C33 UNL     1     -11.496  -2.666   1.559  1.00  0.00           C  
HETATM   43  C34 UNL     1     -12.328  -3.650   0.786  1.00  0.00           C  
HETATM   44  H1  UNL     1      13.158   0.100  -0.323  1.00  0.00           H  
HETATM   45  H2  UNL     1      14.448  -0.257  -1.538  1.00  0.00           H  
HETATM   46  H3  UNL     1      14.668  -0.699   0.198  1.00  0.00           H  
HETATM   47  H4  UNL     1      14.035  -2.547  -1.571  1.00  0.00           H  
HETATM   48  H5  UNL     1      12.385  -1.942  -1.453  1.00  0.00           H  
HETATM   49  H6  UNL     1      14.139  -2.943   0.875  1.00  0.00           H  
HETATM   50  H7  UNL     1      12.645  -3.710   0.139  1.00  0.00           H  
HETATM   51  H8  UNL     1      12.194  -2.586   2.294  1.00  0.00           H  
HETATM   52  H9  UNL     1      12.741  -1.025   1.630  1.00  0.00           H  
HETATM   53  H10 UNL     1      11.003  -1.221  -0.219  1.00  0.00           H  
HETATM   54  H11 UNL     1      10.550  -2.824   0.434  1.00  0.00           H  
HETATM   55  H12 UNL     1       9.958  -1.786   2.593  1.00  0.00           H  
HETATM   56  H13 UNL     1      10.563  -0.158   1.994  1.00  0.00           H  
HETATM   57  H14 UNL     1       8.091  -0.278   1.862  1.00  0.00           H  
HETATM   58  H15 UNL     1       8.800  -0.301   0.180  1.00  0.00           H  
HETATM   59  H16 UNL     1       7.865  -2.717   1.832  1.00  0.00           H  
HETATM   60  H17 UNL     1       8.597  -2.863   0.208  1.00  0.00           H  
HETATM   61  H18 UNL     1       6.090  -2.884   0.181  1.00  0.00           H  
HETATM   62  H19 UNL     1       6.198  -1.274   1.120  1.00  0.00           H  
HETATM   63  H20 UNL     1       7.063  -0.115  -0.769  1.00  0.00           H  
HETATM   64  H21 UNL     1       7.441  -1.625  -1.616  1.00  0.00           H  
HETATM   65  H22 UNL     1       5.700  -0.348  -2.637  1.00  0.00           H  
HETATM   66  H23 UNL     1       5.069  -1.931  -2.233  1.00  0.00           H  
HETATM   67  H24 UNL     1       3.489  -0.148  -2.001  1.00  0.00           H  
HETATM   68  H25 UNL     1       4.574   0.739  -0.826  1.00  0.00           H  
HETATM   69  H26 UNL     1       4.085  -1.077   0.896  1.00  0.00           H  
HETATM   70  H27 UNL     1       3.112  -1.913  -0.383  1.00  0.00           H  
HETATM   71  H28 UNL     1       1.672  -0.190  -0.582  1.00  0.00           H  
HETATM   72  H29 UNL     1       1.746  -0.718   1.149  1.00  0.00           H  
HETATM   73  H30 UNL     1       3.346   1.268   1.608  1.00  0.00           H  
HETATM   74  H31 UNL     1       3.071   1.762  -0.060  1.00  0.00           H  
HETATM   75  H32 UNL     1       1.870   3.116   1.484  1.00  0.00           H  
HETATM   76  H33 UNL     1       1.163   1.791   2.392  1.00  0.00           H  
HETATM   77  H34 UNL     1      -0.241   0.218   0.206  1.00  0.00           H  
HETATM   78  H35 UNL     1      -1.123   1.162   1.383  1.00  0.00           H  
HETATM   79  H36 UNL     1      -1.107   1.818  -1.584  1.00  0.00           H  
HETATM   80  H37 UNL     1      -2.939   3.305  -0.906  1.00  0.00           H  
HETATM   81  H38 UNL     1      -2.725   2.907   0.810  1.00  0.00           H  
HETATM   82  H39 UNL     1      -1.757   6.320   2.553  1.00  0.00           H  
HETATM   83  H40 UNL     1      -3.736   7.355   0.272  1.00  0.00           H  
HETATM   84  H41 UNL     1      -4.302   6.241   1.618  1.00  0.00           H  
HETATM   85  H42 UNL     1      -5.496   6.459  -1.195  1.00  0.00           H  
HETATM   86  H43 UNL     1      -6.256   7.056   0.317  1.00  0.00           H  
HETATM   87  H44 UNL     1      -6.170   4.439  -0.777  1.00  0.00           H  
HETATM   88  H45 UNL     1      -5.707   4.537   0.909  1.00  0.00           H  
HETATM   89  H46 UNL     1      -3.167  -2.065  -2.401  1.00  0.00           H  
HETATM   90  H47 UNL     1      -4.310  -0.888  -3.142  1.00  0.00           H  
HETATM   91  H48 UNL     1      -5.177  -0.288  -0.915  1.00  0.00           H  
HETATM   92  H49 UNL     1      -4.080  -1.405  -0.099  1.00  0.00           H  
HETATM   93  H50 UNL     1      -6.113  -2.629  -0.270  1.00  0.00           H  
HETATM   94  H51 UNL     1      -4.940  -3.263  -1.495  1.00  0.00           H  
HETATM   95  H52 UNL     1      -6.001  -2.538  -3.316  1.00  0.00           H  
HETATM   96  H53 UNL     1      -7.237  -3.178  -2.251  1.00  0.00           H  
HETATM   97  H54 UNL     1      -7.984  -1.306  -3.606  1.00  0.00           H  
HETATM   98  H55 UNL     1      -6.849  -0.173  -2.893  1.00  0.00           H  
HETATM   99  H56 UNL     1      -9.294  -1.510  -1.569  1.00  0.00           H  
HETATM  100  H57 UNL     1      -9.104   0.137  -2.124  1.00  0.00           H  
HETATM  101  H58 UNL     1      -7.243  -0.906   0.111  1.00  0.00           H  
HETATM  102  H59 UNL     1      -7.451   0.755  -0.605  1.00  0.00           H  
HETATM  103  H60 UNL     1      -9.692   0.930   0.116  1.00  0.00           H  
HETATM  104  H61 UNL     1      -8.486   0.796   1.440  1.00  0.00           H  
HETATM  105  H62 UNL     1     -10.574  -0.310   2.015  1.00  0.00           H  
HETATM  106  H63 UNL     1      -9.223  -1.429   2.092  1.00  0.00           H  
HETATM  107  H64 UNL     1     -11.334  -1.413  -0.197  1.00  0.00           H  
HETATM  108  H65 UNL     1      -9.949  -2.597   0.082  1.00  0.00           H  
HETATM  109  H66 UNL     1     -10.755  -3.210   2.171  1.00  0.00           H  
HETATM  110  H67 UNL     1     -12.160  -1.999   2.121  1.00  0.00           H  
HETATM  111  H68 UNL     1     -13.356  -3.689   1.239  1.00  0.00           H  
HETATM  112  H69 UNL     1     -12.376  -3.397  -0.286  1.00  0.00           H  
HETATM  113  H70 UNL     1     -11.892  -4.672   0.870  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3   47   48
CONECT    3    4   49   50
CONECT    4    5   51   52
CONECT    5    6   53   54
CONECT    6    7   55   56
CONECT    7    8   57   58
CONECT    8    9   59   60
CONECT    9   10   61   62
CONECT   10   11   63   64
CONECT   11   12   65   66
CONECT   12   13   67   68
CONECT   13   14   69   70
CONECT   14   15   71   72
CONECT   15   16   73   74
CONECT   16   17   75   76
CONECT   17   18
CONECT   18   19   77   78
CONECT   19   20   29   79
CONECT   20   21   80   81
CONECT   21   22
CONECT   22   23   23   24   25
CONECT   24   82
CONECT   25   26
CONECT   26   27   83   84
CONECT   27   28   85   86
CONECT   28   87   88
CONECT   29   30
CONECT   30   31   31   32
CONECT   32   33   89   90
CONECT   33   34   91   92
CONECT   34   35   93   94
CONECT   35   36   95   96
CONECT   36   37   97   98
CONECT   37   38   99  100
CONECT   38   39  101  102
CONECT   39   40  103  104
CONECT   40   41  105  106
CONECT   41   42  107  108
CONECT   42   43  109  110
CONECT   43  111  112  113
END

HMDB0256191
     RDKit          3D
1-Hexadecyl-2-tridecanoyl-glycero-3-phosphoethanolamine
113112  0  0  0  0  0  0  0  0999 V2000
   13.9297   -0.6306   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3192   -1.9976   -0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1727   -2.7491    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2985   -2.0075    1.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9233   -1.8334    0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693   -1.0941    1.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6750   -0.8663    1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0450   -2.1843    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6255   -1.9532    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6442   -1.1705   -0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3989   -0.9635   -1.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210   -0.2901   -1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5327   -0.9247   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633   -0.1329    0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367    1.2520    0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251    2.0663    1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415    2.2233    0.5488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604    1.2243    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6362    1.6717   -0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1902    2.9648   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474    3.8760   -0.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428    5.3485    0.5140 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9813    6.4599   -0.0287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723    5.3792    2.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4193    5.3939   -0.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1887    6.3782    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5766    6.2761   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1636    4.9877    0.1027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5813    0.6413   -0.8212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7217   -0.0349   -2.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9438    0.3464   -2.9466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7186   -1.1262   -2.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6335   -1.2467   -1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6321   -2.3468   -1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5515   -2.2464   -2.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4337   -1.1273   -2.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4981   -0.7492   -1.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9955   -0.2222   -0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0323    0.1497    0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8450   -0.8650    1.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6554   -1.8272    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4965   -2.6662    1.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3278   -3.6505    0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1582    0.0998   -0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4480   -0.2570   -1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6676   -0.6991    0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0349   -2.5467   -1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3847   -1.9418   -1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1389   -2.9433    0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0031   -1.2210   -0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5634   -0.1576    1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1984   -1.2743    1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5744    0.7391   -0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1120   -1.9126   -0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6723   -0.1902   -0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3457    1.2677    1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    1.7622   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8700    3.1161    1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632    1.7908    2.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2559    7.0565    0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0013   -2.5384   -3.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2-Aminoethoxy)[3-(hexadecyloxy)-2-(tridecanoyloxy)propoxy]phosphinate	HMDB

Chemical Formula

C₃₄H₇₀NO₇P

Average Molecular Weight

635.908

Monoisotopic Molecular Weight

635.488990596

IUPAC Name

(2-aminoethoxy)[3-(hexadecyloxy)-2-(tridecanoyloxy)propoxy]phosphinic acid

Traditional Name

2-aminoethoxy(3-(hexadecyloxy)-2-(tridecanoyloxy)propoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCC

InChI Identifier

InChI=1S/C34H70NO7P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-29-39-31-33(32-41-43(37,38)40-30-28-35)42-34(36)27-25-23-21-19-14-12-10-8-6-4-2/h33H,3-32,35H2,1-2H3,(H,37,38)

InChI Key

NDIULWDDKANRGE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-alkyl,2-acylglycerophosphoethanolamines. These are glycerophosphoethanolamines that carry exactly one acyl chain attached to the glycerol moiety through an ester linkage at the O2-position, and one alkyl chain attached through an ether linkage at the O1-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoethanolamines

Direct Parent

1-alkyl,2-acylglycerophosphoethanolamines

Alternative Parents

Substituents

1-alkyl,2-acylglycerophosphoethanolamine
Phosphoethanolamine
Fatty acid ester
Dialkyl phosphate
Glycerol ether
Organic phosphoric acid derivative
Phosphoric acid ester
Fatty acyl
Alkyl phosphate
Amino acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Organic oxide
Carbonyl group
Primary aliphatic amine
Organopnictogen compound
Organic nitrogen compound
Amine
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Primary amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	8.01	ALOGPS
logP	9.5	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	1.87	ChemAxon
pKa (Strongest Basic)	10	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	117.31 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	177.45 m³·mol⁻¹	ChemAxon
Polarizability	80.22 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]+	253.416	30932474
DeepCCS	[M-H]-	250.491	30932474
DeepCCS	[M-2H]-	285.348	30932474
DeepCCS	[M+Na]+	260.577	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Hexadecyl-2-tridecanoyl-glycero-3-phosphoethanolamine	CCCCCCCCCCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCC	4038.6	Standard polar	33892256
1-Hexadecyl-2-tridecanoyl-glycero-3-phosphoethanolamine	CCCCCCCCCCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCC	4104.7	Standard non polar	33892256
1-Hexadecyl-2-tridecanoyl-glycero-3-phosphoethanolamine	CCCCCCCCCCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCC	4504.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Hexadecyl-2-tridecanoyl-glycero-3-phosphoethanolamine,1TMS,isomer #1	CCCCCCCCCCCCCCCCOCC(COP(=O)(OCCN)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCC	4300.6	Semi standard non polar	33892256
1-Hexadecyl-2-tridecanoyl-glycero-3-phosphoethanolamine,1TMS,isomer #1	CCCCCCCCCCCCCCCCOCC(COP(=O)(OCCN)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCC	4090.1	Standard non polar	33892256
1-Hexadecyl-2-tridecanoyl-glycero-3-phosphoethanolamine,1TMS,isomer #1	CCCCCCCCCCCCCCCCOCC(COP(=O)(OCCN)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCC	6138.3	Standard polar	33892256
1-Hexadecyl-2-tridecanoyl-glycero-3-phosphoethanolamine,1TMS,isomer #2	CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN[Si](C)(C)C)OC(=O)CCCCCCCCCCCC	4433.4	Semi standard non polar	33892256
1-Hexadecyl-2-tridecanoyl-glycero-3-phosphoethanolamine,1TMS,isomer #2	CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN[Si](C)(C)C)OC(=O)CCCCCCCCCCCC	4233.8	Standard non polar	33892256
1-Hexadecyl-2-tridecanoyl-glycero-3-phosphoethanolamine,1TMS,isomer #2	CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN[Si](C)(C)C)OC(=O)CCCCCCCCCCCC	5947.4	Standard polar	33892256
1-Hexadecyl-2-tridecanoyl-glycero-3-phosphoethanolamine,2TMS,isomer #1	CCCCCCCCCCCCCCCCOCC(COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCC	4403.2	Semi standard non polar	33892256
1-Hexadecyl-2-tridecanoyl-glycero-3-phosphoethanolamine,2TMS,isomer #1	CCCCCCCCCCCCCCCCOCC(COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCC	4192.1	Standard non polar	33892256
1-Hexadecyl-2-tridecanoyl-glycero-3-phosphoethanolamine,2TMS,isomer #1	CCCCCCCCCCCCCCCCOCC(COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCC	4977.2	Standard polar	33892256
1-Hexadecyl-2-tridecanoyl-glycero-3-phosphoethanolamine,2TMS,isomer #2	CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)OC(=O)CCCCCCCCCCCC	4757.3	Semi standard non polar	33892256
1-Hexadecyl-2-tridecanoyl-glycero-3-phosphoethanolamine,2TMS,isomer #2	CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)OC(=O)CCCCCCCCCCCC	4224.4	Standard non polar	33892256
1-Hexadecyl-2-tridecanoyl-glycero-3-phosphoethanolamine,2TMS,isomer #2	CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)OC(=O)CCCCCCCCCCCC	5598.7	Standard polar	33892256
1-Hexadecyl-2-tridecanoyl-glycero-3-phosphoethanolamine,3TMS,isomer #1	CCCCCCCCCCCCCCCCOCC(COP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCC	4772.9	Semi standard non polar	33892256
1-Hexadecyl-2-tridecanoyl-glycero-3-phosphoethanolamine,3TMS,isomer #1	CCCCCCCCCCCCCCCCOCC(COP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCC	4231.2	Standard non polar	33892256
1-Hexadecyl-2-tridecanoyl-glycero-3-phosphoethanolamine,3TMS,isomer #1	CCCCCCCCCCCCCCCCOCC(COP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCC	4787.8	Standard polar	33892256
1-Hexadecyl-2-tridecanoyl-glycero-3-phosphoethanolamine,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCOCC(COP(=O)(OCCN)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCC	4607.2	Semi standard non polar	33892256
1-Hexadecyl-2-tridecanoyl-glycero-3-phosphoethanolamine,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCOCC(COP(=O)(OCCN)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCC	4169.1	Standard non polar	33892256
1-Hexadecyl-2-tridecanoyl-glycero-3-phosphoethanolamine,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCOCC(COP(=O)(OCCN)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCC	6085.4	Standard polar	33892256
1-Hexadecyl-2-tridecanoyl-glycero-3-phosphoethanolamine,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCC	4732.3	Semi standard non polar	33892256
1-Hexadecyl-2-tridecanoyl-glycero-3-phosphoethanolamine,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCC	4324.8	Standard non polar	33892256
1-Hexadecyl-2-tridecanoyl-glycero-3-phosphoethanolamine,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCC	5854.0	Standard polar	33892256
1-Hexadecyl-2-tridecanoyl-glycero-3-phosphoethanolamine,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCOCC(COP(=O)(OCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCC	4943.0	Semi standard non polar	33892256
1-Hexadecyl-2-tridecanoyl-glycero-3-phosphoethanolamine,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCOCC(COP(=O)(OCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCC	4404.8	Standard non polar	33892256
1-Hexadecyl-2-tridecanoyl-glycero-3-phosphoethanolamine,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCOCC(COP(=O)(OCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCC	5025.9	Standard polar	33892256
1-Hexadecyl-2-tridecanoyl-glycero-3-phosphoethanolamine,2TBDMS,isomer #2	CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCC	5254.7	Semi standard non polar	33892256
1-Hexadecyl-2-tridecanoyl-glycero-3-phosphoethanolamine,2TBDMS,isomer #2	CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCC	4407.0	Standard non polar	33892256
1-Hexadecyl-2-tridecanoyl-glycero-3-phosphoethanolamine,2TBDMS,isomer #2	CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCC	5482.5	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75957893

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-Hexadecyl-2-tridecanoyl-glycero-3-phosphoethanolamine (HMDB0256191)

MOL for HMDB0256191 (1-Hexadecyl-2-tridecanoyl-glycero-3-phosphoethanolamine)

3D MOL for HMDB0256191 (1-Hexadecyl-2-tridecanoyl-glycero-3-phosphoethanolamine)

3D SDF for HMDB0256191 (1-Hexadecyl-2-tridecanoyl-glycero-3-phosphoethanolamine)

3D-SDF for HMDB0256191 (1-Hexadecyl-2-tridecanoyl-glycero-3-phosphoethanolamine)

PDB for HMDB0256191 (1-Hexadecyl-2-tridecanoyl-glycero-3-phosphoethanolamine)

3D PDB for HMDB0256191 (1-Hexadecyl-2-tridecanoyl-glycero-3-phosphoethanolamine)

SMILES for HMDB0256191 (1-Hexadecyl-2-tridecanoyl-glycero-3-phosphoethanolamine)

INCHI for HMDB0256191 (1-Hexadecyl-2-tridecanoyl-glycero-3-phosphoethanolamine)

Structure for HMDB0256191 (1-Hexadecyl-2-tridecanoyl-glycero-3-phosphoethanolamine)

3D Structure for HMDB0256191 (1-Hexadecyl-2-tridecanoyl-glycero-3-phosphoethanolamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized