Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:16:02 UTC

Update Date

2021-09-26 22:51:33 UTC

HMDB ID

HMDB0244074

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine

Description

1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine, also known as 1,2-dihexanoylphosphatidylethanolamine or DHPDE, belongs to the class of organic compounds known as phosphatidylethanolamines. These are glycerophosphoetahnolamines in which two fatty acids are bonded to the glycerol moiety through ester linkages. Based on a literature review very few articles have been published on 1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2-dihexanoyl-sn-glycero-3-phosphoethanolamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2-Dihexanoyl-sn-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


  Mrv1652309102123162D          

 27 26  0  0  0  0            999 V2000
   -0.7145   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -10.0618    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329  -10.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829  -10.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -10.8868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -12.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -12.5368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.8743    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  2  0  0  0  0
  6  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  2  0  0  0  0
 13 15  1  0  0  0  0
 13 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
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0244074
     RDKit          3D
1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine
 61 60  0  0  0  0  0  0  0  0999 V2000
    6.6778    0.4813    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8236    1.7246    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7927    2.0860   -1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164    1.1916   -2.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7815    0.9048   -2.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409    0.1668   -1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8477   -0.4746   -0.1571 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157    0.1239   -0.8670 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2764   -0.5909    0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495   -0.5189    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6467    0.9318    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1028    1.5122   -1.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544    3.1292   -1.2027 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.5083    3.6814   -2.2592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1304    4.0171    0.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0263    3.4372   -1.7391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6136    4.3073   -0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0338    4.6702   -1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5087    5.5890   -0.1636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422   -1.2167    1.2884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4255   -2.4156    1.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194   -2.9181    0.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9220   -3.1052    2.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5864   -4.4115    2.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7991   -4.3814    1.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2857   -5.8415    1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5029   -5.9643    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7426    0.8109    0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5500   -0.2397   -0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4980   -0.0325    1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4024    2.5736    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653    1.6940    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8822    2.3059   -1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2813    3.1091   -1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4397    1.6166   -3.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7518    0.1764   -2.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366    1.9178   -2.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358    0.4199   -3.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6633   -0.0938    1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6638   -1.6100    0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5294   -1.0685   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640    0.9435   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003    1.4840    1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430    4.9689   -0.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6682    3.7420    0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0177    5.2233   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0631    5.2595   -2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7148    3.8188   -1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7681    4.9911    0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6831    6.1673    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064   -2.4046    2.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387   -3.3096    3.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9397   -4.8048    3.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8626   -5.1731    1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6339   -3.8058    1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6437   -4.0050    0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4834   -6.1850    2.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4445   -6.4639    0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4466   -5.8520    0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4727   -5.2817   -0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5206   -7.0088   -0.0495 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  2  0
  6  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  2  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 10 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 26 58  1  0
 27 59  1  0
 27 60  1  0
 27 61  1  0
M  END


  Mrv1652309102123162D          

 27 26  0  0  0  0            999 V2000
   -0.7145   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -10.0618    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329  -10.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829  -10.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -10.8868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -12.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -12.5368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.8743    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  2  0  0  0  0
  6  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  2  0  0  0  0
 13 15  1  0  0  0  0
 13 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
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244074

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C17H34NO8P/c1-3-5-7-9-16(19)23-13-15(26-17(20)10-8-6-4-2)14-25-27(21,22)24-12-11-18/h15H,3-14,18H2,1-2H3,(H,21,22)

> <INCHI_KEY>
PELYUHWUVHDSSU-UHFFFAOYSA-N

> <FORMULA>
C17H34NO8P

> <MOLECULAR_WEIGHT>
411.432

> <EXACT_MASS>
411.202204057

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
43.755394579274004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-aminoethoxy)[2,3-bis(hexanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.5595420591367575

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581997

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38

> <JCHEM_REFRACTIVITY>
98.98389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihexanoyl-α-ph

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244074
     RDKit          3D
1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine
 61 60  0  0  0  0  0  0  0  0999 V2000
    6.6778    0.4813    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8236    1.7246    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7927    2.0860   -1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164    1.1916   -2.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7815    0.9048   -2.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409    0.1668   -1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8477   -0.4746   -0.1571 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157    0.1239   -0.8670 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2764   -0.5909    0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495   -0.5189    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6467    0.9318    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1028    1.5122   -1.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544    3.1292   -1.2027 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.5083    3.6814   -2.2592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1304    4.0171    0.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0263    3.4372   -1.7391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6136    4.3073   -0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0338    4.6702   -1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5087    5.5890   -0.1636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422   -1.2167    1.2884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4255   -2.4156    1.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194   -2.9181    0.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9220   -3.1052    2.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5864   -4.4115    2.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7991   -4.3814    1.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2857   -5.8415    1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5029   -5.9643    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7426    0.8109    0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5500   -0.2397   -0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4980   -0.0325    1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4024    2.5736    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653    1.6940    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8822    2.3059   -1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2813    3.1091   -1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4397    1.6166   -3.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7518    0.1764   -2.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366    1.9178   -2.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358    0.4199   -3.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6633   -0.0938    1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6638   -1.6100    0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5294   -1.0685   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640    0.9435   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003    1.4840    1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430    4.9689   -0.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6682    3.7420    0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0177    5.2233   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0631    5.2595   -2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7148    3.8188   -1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7681    4.9911    0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6831    6.1673    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064   -2.4046    2.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387   -3.3096    3.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9397   -4.8048    3.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8626   -5.1731    1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6339   -3.8058    1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6437   -4.0050    0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4834   -6.1850    2.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4445   -6.4639    0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4466   -5.8520    0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4727   -5.2817   -0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5206   -7.0088   -0.0495 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  2  0
  6  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  2  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 10 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 26 58  1  0
 27 59  1  0
 27 60  1  0
 27 61  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.334  -5.692   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -7.232   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000  -8.002   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000  -9.542   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334 -10.312   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334 -11.852   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.000 -12.622   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.667 -12.622   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.667 -14.162   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001 -14.932   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001 -16.472   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335 -17.242   0.000  0.00  0.00           O+0
HETATM   13  P   UNK     0       5.335 -18.782   0.000  0.00  0.00           P+0
HETATM   14  O   UNK     0       3.795 -18.782   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       6.875 -18.782   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       5.335 -20.322   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.668 -21.092   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668 -22.632   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       8.002 -23.402   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0       5.335 -14.162   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.335 -12.622   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.001 -11.852   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.668 -11.852   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668 -10.312   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002  -9.542   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002  -8.002   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336  -7.232   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    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   20                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   10   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END

COMPND    HMDB0244074
HETATM    1  C1  UNL     1       6.678   0.481   0.441  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.824   1.725   0.251  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.793   2.086  -1.180  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.216   1.192  -2.182  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.782   0.905  -2.143  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.241   0.167  -1.037  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.848  -0.475  -0.157  1.00  0.00           O  
HETATM    8  O2  UNL     1       1.816   0.124  -0.867  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.276  -0.591   0.222  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.250  -0.519   0.171  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.647   0.932   0.121  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.103   1.512  -1.021  1.00  0.00           O  
HETATM   13  P1  UNL     1      -0.454   3.129  -1.203  1.00  0.00           P  
HETATM   14  O4  UNL     1       0.508   3.681  -2.259  1.00  0.00           O  
HETATM   15  O5  UNL     1      -0.130   4.017   0.212  1.00  0.00           O  
HETATM   16  O6  UNL     1      -2.026   3.437  -1.739  1.00  0.00           O  
HETATM   17  C10 UNL     1      -2.614   4.307  -0.835  1.00  0.00           C  
HETATM   18  C11 UNL     1      -4.034   4.670  -1.212  1.00  0.00           C  
HETATM   19  N1  UNL     1      -4.509   5.589  -0.164  1.00  0.00           N  
HETATM   20  O7  UNL     1      -0.742  -1.217   1.288  1.00  0.00           O  
HETATM   21  C12 UNL     1      -1.425  -2.416   1.215  1.00  0.00           C  
HETATM   22  O8  UNL     1      -1.619  -2.918   0.088  1.00  0.00           O  
HETATM   23  C13 UNL     1      -1.922  -3.105   2.421  1.00  0.00           C  
HETATM   24  C14 UNL     1      -2.586  -4.411   2.180  1.00  0.00           C  
HETATM   25  C15 UNL     1      -3.799  -4.381   1.305  1.00  0.00           C  
HETATM   26  C16 UNL     1      -4.286  -5.841   1.222  1.00  0.00           C  
HETATM   27  C17 UNL     1      -5.503  -5.964   0.364  1.00  0.00           C  
HETATM   28  H1  UNL     1       7.743   0.811   0.417  1.00  0.00           H  
HETATM   29  H2  UNL     1       6.550  -0.240  -0.369  1.00  0.00           H  
HETATM   30  H3  UNL     1       6.498  -0.032   1.387  1.00  0.00           H  
HETATM   31  H4  UNL     1       6.402   2.574   0.795  1.00  0.00           H  
HETATM   32  H5  UNL     1       4.865   1.694   0.766  1.00  0.00           H  
HETATM   33  H6  UNL     1       6.882   2.306  -1.491  1.00  0.00           H  
HETATM   34  H7  UNL     1       5.281   3.109  -1.242  1.00  0.00           H  
HETATM   35  H8  UNL     1       5.440   1.617  -3.236  1.00  0.00           H  
HETATM   36  H9  UNL     1       5.752   0.176  -2.165  1.00  0.00           H  
HETATM   37  H10 UNL     1       3.237   1.918  -2.197  1.00  0.00           H  
HETATM   38  H11 UNL     1       3.436   0.420  -3.129  1.00  0.00           H  
HETATM   39  H12 UNL     1       1.663  -0.094   1.146  1.00  0.00           H  
HETATM   40  H13 UNL     1       1.664  -1.610   0.211  1.00  0.00           H  
HETATM   41  H14 UNL     1      -0.529  -1.069  -0.758  1.00  0.00           H  
HETATM   42  H15 UNL     1      -1.764   0.944  -0.005  1.00  0.00           H  
HETATM   43  H16 UNL     1      -0.400   1.484   1.025  1.00  0.00           H  
HETATM   44  H17 UNL     1      -0.043   4.969  -0.085  1.00  0.00           H  
HETATM   45  H18 UNL     1      -2.668   3.742   0.141  1.00  0.00           H  
HETATM   46  H19 UNL     1      -2.018   5.223  -0.740  1.00  0.00           H  
HETATM   47  H20 UNL     1      -4.063   5.260  -2.149  1.00  0.00           H  
HETATM   48  H21 UNL     1      -4.715   3.819  -1.235  1.00  0.00           H  
HETATM   49  H22 UNL     1      -4.768   4.991   0.653  1.00  0.00           H  
HETATM   50  H23 UNL     1      -3.683   6.167   0.108  1.00  0.00           H  
HETATM   51  H24 UNL     1      -2.606  -2.405   2.985  1.00  0.00           H  
HETATM   52  H25 UNL     1      -1.039  -3.310   3.089  1.00  0.00           H  
HETATM   53  H26 UNL     1      -2.940  -4.805   3.180  1.00  0.00           H  
HETATM   54  H27 UNL     1      -1.863  -5.173   1.829  1.00  0.00           H  
HETATM   55  H28 UNL     1      -4.634  -3.806   1.753  1.00  0.00           H  
HETATM   56  H29 UNL     1      -3.644  -4.005   0.291  1.00  0.00           H  
HETATM   57  H30 UNL     1      -4.483  -6.185   2.271  1.00  0.00           H  
HETATM   58  H31 UNL     1      -3.444  -6.464   0.856  1.00  0.00           H  
HETATM   59  H32 UNL     1      -6.447  -5.852   0.955  1.00  0.00           H  
HETATM   60  H33 UNL     1      -5.473  -5.282  -0.510  1.00  0.00           H  
HETATM   61  H34 UNL     1      -5.521  -7.009  -0.049  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6   37   38
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   39   40
CONECT   10   11   20   41
CONECT   11   12   42   43
CONECT   12   13
CONECT   13   14   14   15   16
CONECT   15   44
CONECT   16   17
CONECT   17   18   45   46
CONECT   18   19   47   48
CONECT   19   49   50
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24   51   52
CONECT   24   25   53   54
CONECT   25   26   55   56
CONECT   26   27   57   58
CONECT   27   59   60   61
END

HMDB0244074
     RDKit          3D
1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine
 61 60  0  0  0  0  0  0  0  0999 V2000
    6.6778    0.4813    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8236    1.7246    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7927    2.0860   -1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164    1.1916   -2.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7815    0.9048   -2.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409    0.1668   -1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8477   -0.4746   -0.1571 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157    0.1239   -0.8670 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2764   -0.5909    0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495   -0.5189    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6467    0.9318    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1028    1.5122   -1.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544    3.1292   -1.2027 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.5083    3.6814   -2.2592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1304    4.0171    0.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0263    3.4372   -1.7391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6136    4.3073   -0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0338    4.6702   -1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5087    5.5890   -0.1636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422   -1.2167    1.2884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4255   -2.4156    1.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194   -2.9181    0.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9220   -3.1052    2.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5864   -4.4115    2.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7991   -4.3814    1.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2857   -5.8415    1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5029   -5.9643    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7426    0.8109    0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5500   -0.2397   -0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4980   -0.0325    1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4024    2.5736    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653    1.6940    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8822    2.3059   -1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2813    3.1091   -1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4397    1.6166   -3.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7518    0.1764   -2.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366    1.9178   -2.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358    0.4199   -3.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6633   -0.0938    1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6638   -1.6100    0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5294   -1.0685   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640    0.9435   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003    1.4840    1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430    4.9689   -0.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6682    3.7420    0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0177    5.2233   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0631    5.2595   -2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7148    3.8188   -1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7681    4.9911    0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6831    6.1673    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064   -2.4046    2.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387   -3.3096    3.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9397   -4.8048    3.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8626   -5.1731    1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6339   -3.8058    1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6437   -4.0050    0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4834   -6.1850    2.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4445   -6.4639    0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4466   -5.8520    0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4727   -5.2817   -0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5206   -7.0088   -0.0495 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  2  0
  6  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  2  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 10 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 26 58  1  0
 27 59  1  0
 27 60  1  0
 27 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2-Dihexanoylphosphatidylethanolamine	HMDB
DHPDE	HMDB

Chemical Formula

C₁₇H₃₄NO₈P

Average Molecular Weight

411.432

Monoisotopic Molecular Weight

411.202204057

IUPAC Name

(2-aminoethoxy)[2,3-bis(hexanoyloxy)propoxy]phosphinic acid

Traditional Name

dihexanoyl-α-ph

CAS Registry Number

Not Available

SMILES

CCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCC

InChI Identifier

InChI=1S/C17H34NO8P/c1-3-5-7-9-16(19)23-13-15(26-17(20)10-8-6-4-2)14-25-27(21,22)24-12-11-18/h15H,3-14,18H2,1-2H3,(H,21,22)

InChI Key

PELYUHWUVHDSSU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphatidylethanolamines. These are glycerophosphoetahnolamines in which two fatty acids are bonded to the glycerol moiety through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoethanolamines

Direct Parent

Phosphatidylethanolamines

Alternative Parents

Substituents

Diacylglycero-3-phosphoethanolamine
Phosphoethanolamine
Fatty acid ester
Dialkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Fatty acyl
Alkyl phosphate
Amino acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Primary aliphatic amine
Organic oxygen compound
Organic nitrogen compound
Amine
Carbonyl group
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)

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	1.24	ALOGPS
logP	1.56	ChemAxon
logS	-2.6	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	134.38 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	98.98 m³·mol⁻¹	ChemAxon
Polarizability	43.76 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	194.791	30932474
DeepCCS	[M-H]-	192.434	30932474
DeepCCS	[M-2H]-	225.897	30932474
DeepCCS	[M+Na]+	201.251	30932474
AllCCS	[M+H]+	200.2	32859911
AllCCS	[M+H-H2O]+	198.3	32859911
AllCCS	[M+NH4]+	202.1	32859911
AllCCS	[M+Na]+	202.6	32859911
AllCCS	[M-H]-	192.7	32859911
AllCCS	[M+Na-2H]-	194.0	32859911
AllCCS	[M+HCOO]-	195.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine	CCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCC	3067.9	Standard polar	33892256
1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine	CCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCC	2694.6	Standard non polar	33892256
1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine	CCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCC	2777.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine,1TMS,isomer #1	CCCCCC(=O)OCC(COP(=O)(OCCN)O[Si](C)(C)C)OC(=O)CCCCC	2797.3	Semi standard non polar	33892256
1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine,1TMS,isomer #1	CCCCCC(=O)OCC(COP(=O)(OCCN)O[Si](C)(C)C)OC(=O)CCCCC	2582.1	Standard non polar	33892256
1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine,1TMS,isomer #1	CCCCCC(=O)OCC(COP(=O)(OCCN)O[Si](C)(C)C)OC(=O)CCCCC	4505.0	Standard polar	33892256
1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine,1TMS,isomer #2	CCCCCC(=O)OCC(COP(=O)(O)OCCN[Si](C)(C)C)OC(=O)CCCCC	2898.1	Semi standard non polar	33892256
1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine,1TMS,isomer #2	CCCCCC(=O)OCC(COP(=O)(O)OCCN[Si](C)(C)C)OC(=O)CCCCC	2724.8	Standard non polar	33892256
1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine,1TMS,isomer #2	CCCCCC(=O)OCC(COP(=O)(O)OCCN[Si](C)(C)C)OC(=O)CCCCC	4493.0	Standard polar	33892256
1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine,2TMS,isomer #1	CCCCCC(=O)OCC(COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCC	2887.6	Semi standard non polar	33892256
1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine,2TMS,isomer #1	CCCCCC(=O)OCC(COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCC	2773.0	Standard non polar	33892256
1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine,2TMS,isomer #1	CCCCCC(=O)OCC(COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCC	3618.2	Standard polar	33892256
1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine,2TMS,isomer #2	CCCCCC(=O)OCC(COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)OC(=O)CCCCC	3103.8	Semi standard non polar	33892256
1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine,2TMS,isomer #2	CCCCCC(=O)OCC(COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)OC(=O)CCCCC	2807.9	Standard non polar	33892256
1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine,2TMS,isomer #2	CCCCCC(=O)OCC(COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)OC(=O)CCCCC	4202.5	Standard polar	33892256
1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine,3TMS,isomer #1	CCCCCC(=O)OCC(COP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCC	3078.4	Semi standard non polar	33892256
1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine,3TMS,isomer #1	CCCCCC(=O)OCC(COP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCC	2844.9	Standard non polar	33892256
1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine,3TMS,isomer #1	CCCCCC(=O)OCC(COP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCC	3441.4	Standard polar	33892256
1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine,1TBDMS,isomer #1	CCCCCC(=O)OCC(COP(=O)(OCCN)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCC	3029.4	Semi standard non polar	33892256
1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine,1TBDMS,isomer #1	CCCCCC(=O)OCC(COP(=O)(OCCN)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCC	2708.9	Standard non polar	33892256
1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine,1TBDMS,isomer #1	CCCCCC(=O)OCC(COP(=O)(OCCN)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCC	4515.6	Standard polar	33892256
1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine,1TBDMS,isomer #2	CCCCCC(=O)OCC(COP(=O)(O)OCCN[Si](C)(C)C(C)(C)C)OC(=O)CCCCC	3123.0	Semi standard non polar	33892256
1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine,1TBDMS,isomer #2	CCCCCC(=O)OCC(COP(=O)(O)OCCN[Si](C)(C)C(C)(C)C)OC(=O)CCCCC	2873.2	Standard non polar	33892256
1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine,1TBDMS,isomer #2	CCCCCC(=O)OCC(COP(=O)(O)OCCN[Si](C)(C)C(C)(C)C)OC(=O)CCCCC	4448.9	Standard polar	33892256
1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine,2TBDMS,isomer #1	CCCCCC(=O)OCC(COP(=O)(OCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCC	3362.5	Semi standard non polar	33892256
1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine,2TBDMS,isomer #1	CCCCCC(=O)OCC(COP(=O)(OCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCC	3046.6	Standard non polar	33892256
1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine,2TBDMS,isomer #1	CCCCCC(=O)OCC(COP(=O)(OCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCC	3726.5	Standard polar	33892256
1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine,2TBDMS,isomer #2	CCCCCC(=O)OCC(COP(=O)(O)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC(=O)CCCCC	3581.4	Semi standard non polar	33892256
1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine,2TBDMS,isomer #2	CCCCCC(=O)OCC(COP(=O)(O)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC(=O)CCCCC	3081.5	Standard non polar	33892256
1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine,2TBDMS,isomer #2	CCCCCC(=O)OCC(COP(=O)(O)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC(=O)CCCCC	4189.1	Standard polar	33892256
1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine,3TBDMS,isomer #1	CCCCCC(=O)OCC(COP(=O)(OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCC	3806.1	Semi standard non polar	33892256
1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine,3TBDMS,isomer #1	CCCCCC(=O)OCC(COP(=O)(OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCC	3234.6	Standard non polar	33892256
1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine,3TBDMS,isomer #1	CCCCCC(=O)OCC(COP(=O)(OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCC	3622.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9343000000-ff93990fc6a5b66a17d7	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine 10V, Positive-QTOF	splash10-03di-0011900000-c615ad0efef85c937724	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine 20V, Positive-QTOF	splash10-0229-0192500000-21331adc0b9bd514b42e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine 40V, Positive-QTOF	splash10-00di-0192100000-2692d440e1e201c7be44	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine 10V, Positive-QTOF	splash10-001i-0010900000-67c49e84a384e8d9a7c5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine 20V, Positive-QTOF	splash10-001l-0022900000-ce53ca69ec5bba4b5b09	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine 40V, Positive-QTOF	splash10-0006-0139100000-4b72ac673a038607365c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine 10V, Negative-QTOF	splash10-03di-0100900000-153f0fb4a5e31075325b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine 20V, Negative-QTOF	splash10-03di-0100900000-153f0fb4a5e31075325b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine 40V, Negative-QTOF	splash10-02t9-0911400000-72e7c2a5ee77312154c6	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2338375

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3080624

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 ]

Enzymes

Enzyme Details

1. HRAS-like suppressor 2

General function:: Not Available
Specific function:: Exhibits PLA1/2 activity, catalyzing the calcium-independent hydrolysis of acyl groups in various phosphotidylcholines (PC) and phosphatidylethanolamine (PE). For most substrates, PLA1 activity is much higher than PLA2 activity. Catalyzes N-acylation of PE using both sn-1 and sn-2 palmitoyl groups of PC as acyl donor. Also catalyzes O-acylation converting lyso-PC into PC.
Gene Name:: HRASLS2
Uniprot ID:: Q9NWW9
Molecular weight:: 17393.695

Enzyme Details

2. HRAS-like suppressor 3

General function:: Not Available
Specific function:: Exhibits PLA1/2 activity, catalyzing the calcium-independent hydrolysis of acyl groups in various phosphotidylcholines (PC) and phosphatidylethanolamine (PE). For most substrates, PLA1 activity is much higher than PLA2 activity. Specifically catalyzes the release of fatty acids from phospholipids in adipose tissue (By similarity). N- and O-acylation activity is hardly detectable. Might decrease protein phosphatase 2A (PP2A) activity.
Gene Name:: PLA2G16
Uniprot ID:: P53816
Molecular weight:: 17936.515

Showing metabocard for 1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine (HMDB0244074)

MOL for HMDB0244074 (1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine)

3D MOL for HMDB0244074 (1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine)

3D SDF for HMDB0244074 (1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine)

3D-SDF for HMDB0244074 (1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine)

PDB for HMDB0244074 (1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine)

3D PDB for HMDB0244074 (1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine)

SMILES for HMDB0244074 (1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine)

INCHI for HMDB0244074 (1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine)

Structure for HMDB0244074 (1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine)

3D Structure for HMDB0244074 (1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes