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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:30:45 UTC

Update Date

2021-09-26 23:11:41 UTC

HMDB ID

HMDB0256190

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Hexadecyl-2-dodecanoyl-glycero-3-phosphoethanolamine

Description

1-Hexadecyl-2-dodecanoyl-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-dodecanoyl-glycero-3-phosphoethanolamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-hexadecyl-2-dodecanoyl-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-dodecanoyl-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          

 42 41  0  0  0  0            999 V2000
   15.8961   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7539   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1829   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8974   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0408   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276   10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565    9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710    8.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710    7.9401    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.2960    7.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6460    7.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710    7.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565    6.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565    5.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421    5.4651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710   10.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855    9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0434   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7578   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4723   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1868   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9012   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6157   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3302   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0447   10.4151    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
M  END

HMDB0256190
     RDKit          3D
1-Hexadecyl-2-dodecanoyl-glycero-3-phosphoethanolamine
110109  0  0  0  0  0  0  0  0999 V2000
   12.7931    4.3732    0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6893    3.3083   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6418    2.2464   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6226    1.2382   -1.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6291    0.1477   -0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2715    0.7157   -0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2117   -0.3704   -0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4949   -1.0754    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7577   -2.1878    1.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3805   -2.2846    1.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1749   -2.3143    0.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8956   -1.1858    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6126   -1.1189   -0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885   -0.8538    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506   -1.7400    1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5891   -1.3538    1.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996   -1.4464    0.9942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8280   -0.9240   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320   -1.2794   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5091   -2.7655   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1892   -3.4606    0.6062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4057   -5.1091    0.4333 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.0387   -5.4526   -0.8968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4875   -5.6135    1.6452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9892   -5.9843    0.6188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1877   -7.3484    0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953   -8.1275    0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597   -9.5369    0.3646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380   -0.7513    0.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1496    0.1739    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2852    0.4933   -0.9071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9837    0.7156    1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0604    1.6572    0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0603    1.0493    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1502    1.9963   -0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9360    2.5068    0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0416    3.4520    0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5096    4.6688   -0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6167    5.6105   -0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.6618    6.0484   -2.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3569    6.5352   -0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7896    4.6945    0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4319    3.9943    1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4193    3.6551   -1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9208    1.7618    0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
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 13 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  0
 15 73  1  0
 16 74  1  0
 16 75  1  0
 18 76  1  0
 18 77  1  0
 19 78  1  0
 20 79  1  0
 20 80  1  0
 24 81  1  0
 26 82  1  0
 26 83  1  0
 27 84  1  0
 27 85  1  0
 28 86  1  0
 28 87  1  0
 32 88  1  0
 32 89  1  0
 33 90  1  0
 33 91  1  0
 34 92  1  0
 34 93  1  0
 35 94  1  0
 35 95  1  0
 36 96  1  0
 36 97  1  0
 37 98  1  0
 37 99  1  0
 38100  1  0
 38101  1  0
 39102  1  0
 39103  1  0
 40104  1  0
 40105  1  0
 41106  1  0
 41107  1  0
 42108  1  0
 42109  1  0
 42110  1  0
M  END

  Mrv1652309112118312D          

 42 41  0  0  0  0            999 V2000
   15.8961   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7539   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1829   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8974   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0408   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276   10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565    9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710    8.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710    7.9401    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.2960    7.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6460    7.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710    7.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565    6.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565    5.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421    5.4651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710   10.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855    9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0434   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7578   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4723   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1868   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9012   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6157   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3302   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0447   10.4151    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
M  END
> <DATABASE_ID>
HMDB0256190

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H68NO7P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-28-38-30-32(31-40-42(36,37)39-29-27-34)41-33(35)26-24-22-20-18-12-10-8-6-4-2/h32H,3-31,34H2,1-2H3,(H,36,37)

> <INCHI_KEY>
TXHQKPCKZVOXPK-UHFFFAOYSA-N

> <FORMULA>
C33H68NO7P

> <MOLECULAR_WEIGHT>
621.881

> <EXACT_MASS>
621.473340532

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
78.08193868269743

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.76

> <JCHEM_LOGP>
9.05343629487854

> <ALOGPS_LOGS>
-6.49

> <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>
172.84529999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256190
     RDKit          3D
1-Hexadecyl-2-dodecanoyl-glycero-3-phosphoethanolamine
110109  0  0  0  0  0  0  0  0999 V2000
   12.7931    4.3732    0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6893    3.3083   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6418    2.2464   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6226    1.2382   -1.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6291    0.1477   -0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2715    0.7157   -0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2117   -0.3704   -0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4949   -1.0754    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7577   -2.1878    1.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3805   -2.2846    1.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1749   -2.3143    0.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8956   -1.1858    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6126   -1.1189   -0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885   -0.8538    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506   -1.7400    1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5891   -1.3538    1.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996   -1.4464    0.9942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8280   -0.9240   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320   -1.2794   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5091   -2.7655   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1892   -3.4606    0.6062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4057   -5.1091    0.4333 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.0387   -5.4526   -0.8968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4875   -5.6135    1.6452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9892   -5.9843    0.6188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1877   -7.3484    0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953   -8.1275    0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597   -9.5369    0.3646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380   -0.7513    0.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1496    0.1739    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2852    0.4933   -0.9071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9837    0.7156    1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0604    1.6572    0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0603    1.0493    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1502    1.9963   -0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9360    2.5068    0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0416    3.4520    0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5096    4.6688   -0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6167    5.6105   -0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6163    4.9825   -1.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6618    6.0484   -2.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3569    6.5352   -0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7896    4.6945    0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4319    3.9943    1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2825    5.2585    0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6554    2.7399   -0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4193    3.6551   -1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9208    1.7618    0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6767    2.7622    0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6512    0.8305   -1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2670    1.7353   -2.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0042   -0.2833    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6082   -0.6394   -1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1392    1.5577   -0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9737    1.1056   -1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1998   -1.0181   -1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735    0.2607   -0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6551   -0.3164    1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5942   -1.4550    0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0354   -3.1710    0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3740   -2.4807    2.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2287   -1.4345    2.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2526   -3.1847    2.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234   -3.2804    0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2821   -2.6911    1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7111   -1.2973   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1705   -0.2142    0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4908   -2.0337   -1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444   -0.2923   -1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5647   -0.5773   -0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5762    0.2026    0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340   -2.7983    0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6713   -1.5157    2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719   -2.0053    2.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512   -0.3291    2.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652    0.1521   -0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3639   -1.5281   -1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6438   -0.8371   -1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223   -3.1127   -1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5373   -2.9368   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9951   -5.6270    2.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8617   -7.6691    1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7290   -7.5819   -0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8494   -7.8773   -0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4376   -7.9903    1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256  -10.0565    0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8786   -9.5624   -0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3566    1.2535    2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3956   -0.1681    1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6216    1.9244    1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6768    2.6187    0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5847    0.1746    0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5791    0.6854   -0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8272    1.3864   -1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6554    2.8058   -1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3979    1.6380    1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2722    2.9979    1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7980    2.9157   -0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5500    3.7827    1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9149    4.4227   -1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8474    5.2229    0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1199    6.4363   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1160    6.0306    0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1620    4.1390   -1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1682    4.6518   -2.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4622    5.6190   -2.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2163    6.8775   -2.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3261    6.9843   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5946    5.7104   -0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8041    7.3413   -0.2759 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
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
  9 61  1  0
 10 62  1  0
 10 63  1  0
 11 64  1  0
 11 65  1  0
 12 66  1  0
 12 67  1  0
 13 68  1  0
 13 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  0
 15 73  1  0
 16 74  1  0
 16 75  1  0
 18 76  1  0
 18 77  1  0
 19 78  1  0
 20 79  1  0
 20 80  1  0
 24 81  1  0
 26 82  1  0
 26 83  1  0
 27 84  1  0
 27 85  1  0
 28 86  1  0
 28 87  1  0
 32 88  1  0
 32 89  1  0
 33 90  1  0
 33 91  1  0
 34 92  1  0
 34 93  1  0
 35 94  1  0
 35 95  1  0
 36 96  1  0
 36 97  1  0
 37 98  1  0
 37 99  1  0
 38100  1  0
 38101  1  0
 39102  1  0
 39103  1  0
 40104  1  0
 40105  1  0
 41106  1  0
 41107  1  0
 42108  1  0
 42109  1  0
 42110  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      29.673  18.672   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      31.006  19.442   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.340  18.672   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      33.674  19.442   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      35.007  18.672   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      36.341  19.442   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      37.675  18.672   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      39.008  19.442   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      40.342  18.672   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      41.676  19.442   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      43.009  18.672   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      44.343  19.442   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      45.677  18.672   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      47.010  19.442   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      48.344  18.672   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      49.678  19.442   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      51.012  18.672   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      52.345  19.442   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      53.679  18.672   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      53.679  17.132   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      55.013  16.362   0.000  0.00  0.00           O+0
HETATM   22  P   UNK     0      55.013  14.822   0.000  0.00  0.00           P+0
HETATM   23  O   UNK     0      56.553  14.822   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      53.473  14.822   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      55.013  13.282   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      53.679  12.512   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      53.679  10.972   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      52.345  10.202   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0      55.013  19.442   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      56.346  18.672   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      56.346  17.132   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      57.680  19.442   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      59.014  18.672   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      60.347  19.442   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      61.681  18.672   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      63.015  19.442   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      64.348  18.672   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      65.682  19.442   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      67.016  18.672   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      68.349  19.442   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      69.683  18.672   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      71.017  19.442   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                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   82    0
END

COMPND    HMDB0256190
HETATM    1  C1  UNL     1      12.793   4.373   0.566  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.689   3.308  -0.482  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.642   2.246  -0.087  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.623   1.238  -1.200  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.629   0.148  -0.875  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.271   0.716  -0.740  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.212  -0.370  -0.455  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.495  -1.075   0.789  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.758  -2.188   1.347  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.381  -2.285   1.749  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.175  -2.314   0.916  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.896  -1.186   0.024  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.613  -1.119  -0.715  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.388  -0.854   0.048  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.951  -1.740   1.142  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.589  -1.354   1.701  1.00  0.00           C  
HETATM   17  O1  UNL     1      -0.500  -1.446   0.994  1.00  0.00           O  
HETATM   18  C17 UNL     1      -0.828  -0.924  -0.175  1.00  0.00           C  
HETATM   19  C18 UNL     1      -2.332  -1.279  -0.422  1.00  0.00           C  
HETATM   20  C19 UNL     1      -2.509  -2.765  -0.559  1.00  0.00           C  
HETATM   21  O2  UNL     1      -2.189  -3.461   0.606  1.00  0.00           O  
HETATM   22  P1  UNL     1      -2.406  -5.109   0.433  1.00  0.00           P  
HETATM   23  O3  UNL     1      -3.039  -5.453  -0.897  1.00  0.00           O  
HETATM   24  O4  UNL     1      -3.488  -5.613   1.645  1.00  0.00           O  
HETATM   25  O5  UNL     1      -0.989  -5.984   0.619  1.00  0.00           O  
HETATM   26  C20 UNL     1      -1.188  -7.348   0.426  1.00  0.00           C  
HETATM   27  C21 UNL     1       0.095  -8.127   0.595  1.00  0.00           C  
HETATM   28  N1  UNL     1      -0.260  -9.537   0.365  1.00  0.00           N  
HETATM   29  O6  UNL     1      -3.138  -0.751   0.588  1.00  0.00           O  
HETATM   30  C22 UNL     1      -4.150   0.174   0.293  1.00  0.00           C  
HETATM   31  O7  UNL     1      -4.285   0.493  -0.907  1.00  0.00           O  
HETATM   32  C23 UNL     1      -4.984   0.716   1.364  1.00  0.00           C  
HETATM   33  C24 UNL     1      -6.060   1.657   0.939  1.00  0.00           C  
HETATM   34  C25 UNL     1      -7.060   1.049   0.007  1.00  0.00           C  
HETATM   35  C26 UNL     1      -8.150   1.996  -0.432  1.00  0.00           C  
HETATM   36  C27 UNL     1      -8.936   2.507   0.727  1.00  0.00           C  
HETATM   37  C28 UNL     1     -10.042   3.452   0.321  1.00  0.00           C  
HETATM   38  C29 UNL     1      -9.510   4.669  -0.399  1.00  0.00           C  
HETATM   39  C30 UNL     1     -10.617   5.610  -0.804  1.00  0.00           C  
HETATM   40  C31 UNL     1     -11.616   4.982  -1.724  1.00  0.00           C  
HETATM   41  C32 UNL     1     -12.662   6.048  -2.038  1.00  0.00           C  
HETATM   42  C33 UNL     1     -13.357   6.535  -0.792  1.00  0.00           C  
HETATM   43  H1  UNL     1      11.790   4.695   0.937  1.00  0.00           H  
HETATM   44  H2  UNL     1      13.432   3.994   1.398  1.00  0.00           H  
HETATM   45  H3  UNL     1      13.283   5.258   0.124  1.00  0.00           H  
HETATM   46  H4  UNL     1      13.655   2.740  -0.532  1.00  0.00           H  
HETATM   47  H5  UNL     1      12.419   3.655  -1.478  1.00  0.00           H  
HETATM   48  H6  UNL     1      11.921   1.762   0.872  1.00  0.00           H  
HETATM   49  H7  UNL     1      10.677   2.762   0.079  1.00  0.00           H  
HETATM   50  H8  UNL     1      12.651   0.831  -1.324  1.00  0.00           H  
HETATM   51  H9  UNL     1      11.267   1.735  -2.133  1.00  0.00           H  
HETATM   52  H10 UNL     1      11.004  -0.283   0.097  1.00  0.00           H  
HETATM   53  H11 UNL     1      10.608  -0.639  -1.660  1.00  0.00           H  
HETATM   54  H12 UNL     1       9.139   1.558  -0.062  1.00  0.00           H  
HETATM   55  H13 UNL     1       8.974   1.106  -1.759  1.00  0.00           H  
HETATM   56  H14 UNL     1       8.200  -1.018  -1.344  1.00  0.00           H  
HETATM   57  H15 UNL     1       7.274   0.261  -0.421  1.00  0.00           H  
HETATM   58  H16 UNL     1       8.655  -0.316   1.642  1.00  0.00           H  
HETATM   59  H17 UNL     1       9.594  -1.455   0.700  1.00  0.00           H  
HETATM   60  H18 UNL     1       8.035  -3.171   0.743  1.00  0.00           H  
HETATM   61  H19 UNL     1       8.374  -2.481   2.314  1.00  0.00           H  
HETATM   62  H20 UNL     1       6.229  -1.434   2.557  1.00  0.00           H  
HETATM   63  H21 UNL     1       6.253  -3.185   2.483  1.00  0.00           H  
HETATM   64  H22 UNL     1       5.323  -3.280   0.215  1.00  0.00           H  
HETATM   65  H23 UNL     1       4.282  -2.691   1.478  1.00  0.00           H  
HETATM   66  H24 UNL     1       5.711  -1.297  -0.813  1.00  0.00           H  
HETATM   67  H25 UNL     1       5.171  -0.214   0.507  1.00  0.00           H  
HETATM   68  H26 UNL     1       3.491  -2.034  -1.387  1.00  0.00           H  
HETATM   69  H27 UNL     1       3.744  -0.292  -1.508  1.00  0.00           H  
HETATM   70  H28 UNL     1       1.565  -0.577  -0.669  1.00  0.00           H  
HETATM   71  H29 UNL     1       2.576   0.203   0.532  1.00  0.00           H  
HETATM   72  H30 UNL     1       2.034  -2.798   0.938  1.00  0.00           H  
HETATM   73  H31 UNL     1       2.671  -1.516   2.015  1.00  0.00           H  
HETATM   74  H32 UNL     1       0.472  -2.005   2.638  1.00  0.00           H  
HETATM   75  H33 UNL     1       0.751  -0.329   2.199  1.00  0.00           H  
HETATM   76  H34 UNL     1      -0.765   0.152  -0.341  1.00  0.00           H  
HETATM   77  H35 UNL     1      -0.364  -1.528  -1.033  1.00  0.00           H  
HETATM   78  H36 UNL     1      -2.644  -0.837  -1.391  1.00  0.00           H  
HETATM   79  H37 UNL     1      -1.822  -3.113  -1.365  1.00  0.00           H  
HETATM   80  H38 UNL     1      -3.537  -2.937  -0.908  1.00  0.00           H  
HETATM   81  H39 UNL     1      -2.995  -5.627   2.504  1.00  0.00           H  
HETATM   82  H40 UNL     1      -1.862  -7.669   1.273  1.00  0.00           H  
HETATM   83  H41 UNL     1      -1.729  -7.582  -0.501  1.00  0.00           H  
HETATM   84  H42 UNL     1       0.849  -7.877  -0.157  1.00  0.00           H  
HETATM   85  H43 UNL     1       0.438  -7.990   1.644  1.00  0.00           H  
HETATM   86  H44 UNL     1       0.626 -10.056   0.269  1.00  0.00           H  
HETATM   87  H45 UNL     1      -0.879  -9.562  -0.468  1.00  0.00           H  
HETATM   88  H46 UNL     1      -4.357   1.254   2.118  1.00  0.00           H  
HETATM   89  H47 UNL     1      -5.396  -0.168   1.929  1.00  0.00           H  
HETATM   90  H48 UNL     1      -6.622   1.924   1.886  1.00  0.00           H  
HETATM   91  H49 UNL     1      -5.677   2.619   0.562  1.00  0.00           H  
HETATM   92  H50 UNL     1      -7.585   0.175   0.466  1.00  0.00           H  
HETATM   93  H51 UNL     1      -6.579   0.685  -0.930  1.00  0.00           H  
HETATM   94  H52 UNL     1      -8.827   1.386  -1.094  1.00  0.00           H  
HETATM   95  H53 UNL     1      -7.655   2.806  -1.015  1.00  0.00           H  
HETATM   96  H54 UNL     1      -9.398   1.638   1.238  1.00  0.00           H  
HETATM   97  H55 UNL     1      -8.272   2.998   1.475  1.00  0.00           H  
HETATM   98  H56 UNL     1     -10.798   2.916  -0.285  1.00  0.00           H  
HETATM   99  H57 UNL     1     -10.550   3.783   1.250  1.00  0.00           H  
HETATM  100  H58 UNL     1      -8.915   4.423  -1.281  1.00  0.00           H  
HETATM  101  H59 UNL     1      -8.847   5.223   0.303  1.00  0.00           H  
HETATM  102  H60 UNL     1     -10.120   6.436  -1.386  1.00  0.00           H  
HETATM  103  H61 UNL     1     -11.116   6.031   0.093  1.00  0.00           H  
HETATM  104  H62 UNL     1     -12.162   4.139  -1.280  1.00  0.00           H  
HETATM  105  H63 UNL     1     -11.168   4.652  -2.660  1.00  0.00           H  
HETATM  106  H64 UNL     1     -13.462   5.619  -2.699  1.00  0.00           H  
HETATM  107  H65 UNL     1     -12.216   6.878  -2.587  1.00  0.00           H  
HETATM  108  H66 UNL     1     -14.326   6.984  -1.124  1.00  0.00           H  
HETATM  109  H67 UNL     1     -13.595   5.710  -0.113  1.00  0.00           H  
HETATM  110  H68 UNL     1     -12.804   7.341  -0.276  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   46   47
CONECT    3    4   48   49
CONECT    4    5   50   51
CONECT    5    6   52   53
CONECT    6    7   54   55
CONECT    7    8   56   57
CONECT    8    9   58   59
CONECT    9   10   60   61
CONECT   10   11   62   63
CONECT   11   12   64   65
CONECT   12   13   66   67
CONECT   13   14   68   69
CONECT   14   15   70   71
CONECT   15   16   72   73
CONECT   16   17   74   75
CONECT   17   18
CONECT   18   19   76   77
CONECT   19   20   29   78
CONECT   20   21   79   80
CONECT   21   22
CONECT   22   23   23   24   25
CONECT   24   81
CONECT   25   26
CONECT   26   27   82   83
CONECT   27   28   84   85
CONECT   28   86   87
CONECT   29   30
CONECT   30   31   31   32
CONECT   32   33   88   89
CONECT   33   34   90   91
CONECT   34   35   92   93
CONECT   35   36   94   95
CONECT   36   37   96   97
CONECT   37   38   98   99
CONECT   38   39  100  101
CONECT   39   40  102  103
CONECT   40   41  104  105
CONECT   41   42  106  107
CONECT   42  108  109  110
END

HMDB0256190
     RDKit          3D
1-Hexadecyl-2-dodecanoyl-glycero-3-phosphoethanolamine
110109  0  0  0  0  0  0  0  0999 V2000
   12.7931    4.3732    0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6893    3.3083   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6418    2.2464   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6226    1.2382   -1.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6291    0.1477   -0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2715    0.7157   -0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2117   -0.3704   -0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4949   -1.0754    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7577   -2.1878    1.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3805   -2.2846    1.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1749   -2.3143    0.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8956   -1.1858    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6126   -1.1189   -0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9506   -1.7400    1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5891   -1.3538    1.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996   -1.4464    0.9942 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3320   -1.2794   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5091   -2.7655   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1502    1.9963   -0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9360    2.5068    0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0416    3.4520    0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5096    4.6688   -0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6167    5.6105   -0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6163    4.9825   -1.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.3569    6.5352   -0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7896    4.6945    0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4319    3.9943    1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2825    5.2585    0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2287   -1.4345    2.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2526   -3.1847    2.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5762    0.2026    0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340   -2.7983    0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4719   -2.0053    2.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512   -0.3291    2.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6256  -10.0565    0.2691 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

Not Available

Chemical Formula

C₃₃H₆₈NO₇P

Average Molecular Weight

621.881

Monoisotopic Molecular Weight

621.473340532

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C33H68NO7P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-28-38-30-32(31-40-42(36,37)39-29-27-34)41-33(35)26-24-22-20-18-12-10-8-6-4-2/h32H,3-31,34H2,1-2H3,(H,36,37)

InChI Key

TXHQKPCKZVOXPK-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

laurate ester (CHEBI:52642 )
alkylacylglycerophosphoethanolamine (CHEBI:52642 )

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	7.76	ALOGPS
logP	9.05	ChemAxon
logS	-6.5	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	35	ChemAxon
Refractivity	172.85 m³·mol⁻¹	ChemAxon
Polarizability	78.08 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]+	249.222	30932474
DeepCCS	[M-H]-	246.296	30932474
DeepCCS	[M-2H]-	281.182	30932474
DeepCCS	[M+Na]+	256.537	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Hexadecyl-2-dodecanoyl-glycero-3-phosphoethanolamine	CCCCCCCCCCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCC	3971.3	Standard polar	33892256
1-Hexadecyl-2-dodecanoyl-glycero-3-phosphoethanolamine	CCCCCCCCCCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCC	4054.4	Standard non polar	33892256
1-Hexadecyl-2-dodecanoyl-glycero-3-phosphoethanolamine	CCCCCCCCCCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCC	4398.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Hexadecyl-2-dodecanoyl-glycero-3-phosphoethanolamine,1TMS,isomer #1	CCCCCCCCCCCCCCCCOCC(COP(=O)(OCCN)O[Si](C)(C)C)OC(=O)CCCCCCCCCCC	4199.4	Semi standard non polar	33892256
1-Hexadecyl-2-dodecanoyl-glycero-3-phosphoethanolamine,1TMS,isomer #1	CCCCCCCCCCCCCCCCOCC(COP(=O)(OCCN)O[Si](C)(C)C)OC(=O)CCCCCCCCCCC	4003.1	Standard non polar	33892256
1-Hexadecyl-2-dodecanoyl-glycero-3-phosphoethanolamine,1TMS,isomer #1	CCCCCCCCCCCCCCCCOCC(COP(=O)(OCCN)O[Si](C)(C)C)OC(=O)CCCCCCCCCCC	6031.0	Standard polar	33892256
1-Hexadecyl-2-dodecanoyl-glycero-3-phosphoethanolamine,1TMS,isomer #2	CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN[Si](C)(C)C)OC(=O)CCCCCCCCCCC	4339.7	Semi standard non polar	33892256
1-Hexadecyl-2-dodecanoyl-glycero-3-phosphoethanolamine,1TMS,isomer #2	CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN[Si](C)(C)C)OC(=O)CCCCCCCCCCC	4145.1	Standard non polar	33892256
1-Hexadecyl-2-dodecanoyl-glycero-3-phosphoethanolamine,1TMS,isomer #2	CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN[Si](C)(C)C)OC(=O)CCCCCCCCCCC	5846.6	Standard polar	33892256
1-Hexadecyl-2-dodecanoyl-glycero-3-phosphoethanolamine,2TMS,isomer #1	CCCCCCCCCCCCCCCCOCC(COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCC	4302.0	Semi standard non polar	33892256
1-Hexadecyl-2-dodecanoyl-glycero-3-phosphoethanolamine,2TMS,isomer #1	CCCCCCCCCCCCCCCCOCC(COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCC	4107.7	Standard non polar	33892256
1-Hexadecyl-2-dodecanoyl-glycero-3-phosphoethanolamine,2TMS,isomer #1	CCCCCCCCCCCCCCCCOCC(COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCC	4886.0	Standard polar	33892256
1-Hexadecyl-2-dodecanoyl-glycero-3-phosphoethanolamine,2TMS,isomer #2	CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)OC(=O)CCCCCCCCCCC	4654.6	Semi standard non polar	33892256
1-Hexadecyl-2-dodecanoyl-glycero-3-phosphoethanolamine,2TMS,isomer #2	CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)OC(=O)CCCCCCCCCCC	4140.5	Standard non polar	33892256
1-Hexadecyl-2-dodecanoyl-glycero-3-phosphoethanolamine,2TMS,isomer #2	CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)OC(=O)CCCCCCCCCCC	5506.6	Standard polar	33892256
1-Hexadecyl-2-dodecanoyl-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)CCCCCCCCCCC	4669.3	Semi standard non polar	33892256
1-Hexadecyl-2-dodecanoyl-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)CCCCCCCCCCC	4148.6	Standard non polar	33892256
1-Hexadecyl-2-dodecanoyl-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)CCCCCCCCCCC	4697.4	Standard polar	33892256
1-Hexadecyl-2-dodecanoyl-glycero-3-phosphoethanolamine,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCOCC(COP(=O)(OCCN)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCC	4505.2	Semi standard non polar	33892256
1-Hexadecyl-2-dodecanoyl-glycero-3-phosphoethanolamine,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCOCC(COP(=O)(OCCN)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCC	4084.6	Standard non polar	33892256
1-Hexadecyl-2-dodecanoyl-glycero-3-phosphoethanolamine,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCOCC(COP(=O)(OCCN)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCC	5980.3	Standard polar	33892256
1-Hexadecyl-2-dodecanoyl-glycero-3-phosphoethanolamine,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCC	4631.2	Semi standard non polar	33892256
1-Hexadecyl-2-dodecanoyl-glycero-3-phosphoethanolamine,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCC	4239.3	Standard non polar	33892256
1-Hexadecyl-2-dodecanoyl-glycero-3-phosphoethanolamine,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCC	5762.3	Standard polar	33892256
1-Hexadecyl-2-dodecanoyl-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)CCCCCCCCCCC	4840.3	Semi standard non polar	33892256
1-Hexadecyl-2-dodecanoyl-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)CCCCCCCCCCC	4322.8	Standard non polar	33892256
1-Hexadecyl-2-dodecanoyl-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)CCCCCCCCCCC	4938.2	Standard polar	33892256
1-Hexadecyl-2-dodecanoyl-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)CCCCCCCCCCC	5148.4	Semi standard non polar	33892256
1-Hexadecyl-2-dodecanoyl-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)CCCCCCCCCCC	4325.8	Standard non polar	33892256
1-Hexadecyl-2-dodecanoyl-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)CCCCCCCCCCC	5394.3	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

23107053

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44140591

PDB ID

Not Available

ChEBI ID

52642

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-dodecanoyl-glycero-3-phosphoethanolamine (HMDB0256190)

MOL for HMDB0256190 (1-Hexadecyl-2-dodecanoyl-glycero-3-phosphoethanolamine)

3D MOL for HMDB0256190 (1-Hexadecyl-2-dodecanoyl-glycero-3-phosphoethanolamine)

3D SDF for HMDB0256190 (1-Hexadecyl-2-dodecanoyl-glycero-3-phosphoethanolamine)

3D-SDF for HMDB0256190 (1-Hexadecyl-2-dodecanoyl-glycero-3-phosphoethanolamine)

PDB for HMDB0256190 (1-Hexadecyl-2-dodecanoyl-glycero-3-phosphoethanolamine)

3D PDB for HMDB0256190 (1-Hexadecyl-2-dodecanoyl-glycero-3-phosphoethanolamine)

SMILES for HMDB0256190 (1-Hexadecyl-2-dodecanoyl-glycero-3-phosphoethanolamine)

INCHI for HMDB0256190 (1-Hexadecyl-2-dodecanoyl-glycero-3-phosphoethanolamine)

Structure for HMDB0256190 (1-Hexadecyl-2-dodecanoyl-glycero-3-phosphoethanolamine)

3D Structure for HMDB0256190 (1-Hexadecyl-2-dodecanoyl-glycero-3-phosphoethanolamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized