Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:13:53 UTC

Update Date

2021-09-26 22:58:08 UTC

HMDB ID

HMDB0248060

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Blood platelet activating factor-acether

Description

Blood platelet activating factor-acether belongs to the class of organic compounds known as 1-alkyl,2-acetylglycero-3-phosphocholines. These are glycerophosphocholines that carry exactly one acetyl 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 a significant number of articles have been published on Blood platelet activating factor-acether. This compound has been identified in human blood as reported by (PMID: 31557052 ). Blood platelet activating factor-acether is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Blood platelet activating factor-acether 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

HMDB0248060
     RDKit          3D
Blood platelet activating factor-acether
 47 46  0  0  0  0  0  0  0  0999 V2000
   -6.2370   -1.2913    1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7264   -0.0700    1.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5639   -0.2766    2.4334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4643   -0.6818    1.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9047    0.1874    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915   -0.4299    0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000    0.5324   -0.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4651   -0.0357   -1.2394 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.3313   -1.5309   -1.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849    0.7237   -2.7444 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.7132    0.4167   -0.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374   -0.0846   -0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445    0.3477    0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3254   -0.1966   -0.0662 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.8189    0.5963   -1.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2513   -0.0345    1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1992   -1.5978   -0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7055    0.4972   -0.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9790    1.8124   -0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8458    2.0812   -1.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4403    2.7152   -0.1099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3123   -1.1094    0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1346   -2.1629    1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7429   -1.4174    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5131    0.0995    2.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7236    0.8408    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389   -0.7850    2.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5475   -1.7298    1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5909    1.1694    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729   -0.7420    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8832   -1.2702   -0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943   -1.1983   -0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1856    0.2057   -1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8701    0.0153    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1445    1.4612    0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3858   -0.0092   -1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4944    1.4234   -0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0118    1.1099   -1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2574    0.2802    0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2726   -1.0001    1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8789    0.7367    1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7719   -1.6723   -1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5381   -2.1039    0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1667   -2.1185   -0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9207    1.9843   -1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5817    3.0323   -2.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6228    1.2795   -2.7362 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  2  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
  5 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
M  CHG  2  10  -1  14   1
M  END

  Mrv1652309112103142D          

 21 20  0  0  0  0            999 V2000
   -0.7145   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.7289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -4.7289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.2039    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -7.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.0164    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  2  0  0  0  0
  8 10  1  0  0  0  0
  8 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
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  CHG  2  10  -1  14   1
M  END
> <DATABASE_ID>
HMDB0248060

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H26NO7P/c1-6-17-9-12(20-11(2)14)10-19-21(15,16)18-8-7-13(3,4)5/h12H,6-10H2,1-5H3

> <INCHI_KEY>
OLGKYSVSAKLUHK-UHFFFAOYSA-N

> <FORMULA>
C12H26NO7P

> <MOLECULAR_WEIGHT>
327.314

> <EXACT_MASS>
327.144689179

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
33.04266214288485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.98

> <JCHEM_LOGP>
-4.287251556805079

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.855060762524816

> <JCHEM_PKA_STRONGEST_BASIC>
-4.139027920942495

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
87.3336

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248060
     RDKit          3D
Blood platelet activating factor-acether
 47 46  0  0  0  0  0  0  0  0999 V2000
   -6.2370   -1.2913    1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7264   -0.0700    1.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5639   -0.2766    2.4334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4643   -0.6818    1.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9047    0.1874    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915   -0.4299    0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000    0.5324   -0.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4651   -0.0357   -1.2394 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.3313   -1.5309   -1.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849    0.7237   -2.7444 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.7132    0.4167   -0.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374   -0.0846   -0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445    0.3477    0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3254   -0.1966   -0.0662 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.8189    0.5963   -1.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2513   -0.0345    1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1992   -1.5978   -0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7055    0.4972   -0.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9790    1.8124   -0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8458    2.0812   -1.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4403    2.7152   -0.1099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3123   -1.1094    0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1346   -2.1629    1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7429   -1.4174    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5131    0.0995    2.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7236    0.8408    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389   -0.7850    2.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5475   -1.7298    1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5909    1.1694    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729   -0.7420    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8832   -1.2702   -0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943   -1.1983   -0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1856    0.2057   -1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8701    0.0153    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1445    1.4612    0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3858   -0.0092   -1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4944    1.4234   -0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0118    1.1099   -1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2574    0.2802    0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2726   -1.0001    1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8789    0.7367    1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7719   -1.6723   -1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5381   -2.1039    0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1667   -2.1185   -0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9207    1.9843   -1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5817    3.0323   -2.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6228    1.2795   -2.7362 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  2  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
  5 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
M  CHG  2  10  -1  14   1
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      -1.334  -0.357   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -1.897   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.000  -2.667   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.000  -4.207   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -4.977   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -6.517   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667  -7.287   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0       2.667  -8.827   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0       1.127  -8.827   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.207  -8.827   0.000  0.00  0.00           O-1
HETATM   11  O   UNK     0       2.667 -10.367   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.001 -11.137   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001 -12.677   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       5.335 -13.447   0.000  0.00  0.00           N+1
HETATM   15  C   UNK     0       6.668 -14.217   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.565 -14.781   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.105 -12.114   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.667  -4.207   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.667  -2.667   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.334  -1.897   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.001  -1.897   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   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
CONECT   18    5   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0248060
HETATM    1  C1  UNL     1      -6.237  -1.291   1.032  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.726  -0.070   1.768  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.564  -0.277   2.433  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.464  -0.682   1.764  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.905   0.187   0.707  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.591  -0.430   0.194  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.000   0.532  -0.612  1.00  0.00           O  
HETATM    8  P1  UNL     1       0.465  -0.036  -1.239  1.00  0.00           P  
HETATM    9  O3  UNL     1       0.331  -1.531  -1.398  1.00  0.00           O  
HETATM   10  O4  UNL     1       0.685   0.724  -2.744  1.00  0.00           O1-
HETATM   11  O5  UNL     1       1.713   0.417  -0.234  1.00  0.00           O  
HETATM   12  C6  UNL     1       2.937  -0.085  -0.596  1.00  0.00           C  
HETATM   13  C7  UNL     1       4.045   0.348   0.340  1.00  0.00           C  
HETATM   14  N1  UNL     1       5.325  -0.197  -0.066  1.00  0.00           N1+
HETATM   15  C8  UNL     1       5.819   0.596  -1.175  1.00  0.00           C  
HETATM   16  C9  UNL     1       6.251  -0.034   1.042  1.00  0.00           C  
HETATM   17  C10 UNL     1       5.199  -1.598  -0.449  1.00  0.00           C  
HETATM   18  O6  UNL     1      -3.705   0.497  -0.381  1.00  0.00           O  
HETATM   19  C11 UNL     1      -3.979   1.812  -0.799  1.00  0.00           C  
HETATM   20  C12 UNL     1      -4.846   2.081  -1.974  1.00  0.00           C  
HETATM   21  O7  UNL     1      -3.440   2.715  -0.110  1.00  0.00           O  
HETATM   22  H1  UNL     1      -7.312  -1.109   0.824  1.00  0.00           H  
HETATM   23  H2  UNL     1      -6.135  -2.163   1.688  1.00  0.00           H  
HETATM   24  H3  UNL     1      -5.743  -1.417   0.047  1.00  0.00           H  
HETATM   25  H4  UNL     1      -6.513   0.100   2.580  1.00  0.00           H  
HETATM   26  H5  UNL     1      -5.724   0.841   1.185  1.00  0.00           H  
HETATM   27  H6  UNL     1      -2.639  -0.785   2.544  1.00  0.00           H  
HETATM   28  H7  UNL     1      -3.547  -1.730   1.367  1.00  0.00           H  
HETATM   29  H8  UNL     1      -2.591   1.169   1.173  1.00  0.00           H  
HETATM   30  H9  UNL     1      -0.973  -0.742   1.034  1.00  0.00           H  
HETATM   31  H10 UNL     1      -1.883  -1.270  -0.470  1.00  0.00           H  
HETATM   32  H11 UNL     1       2.894  -1.198  -0.586  1.00  0.00           H  
HETATM   33  H12 UNL     1       3.186   0.206  -1.627  1.00  0.00           H  
HETATM   34  H13 UNL     1       3.870   0.015   1.376  1.00  0.00           H  
HETATM   35  H14 UNL     1       4.145   1.461   0.286  1.00  0.00           H  
HETATM   36  H15 UNL     1       6.386  -0.009  -1.913  1.00  0.00           H  
HETATM   37  H16 UNL     1       6.494   1.423  -0.812  1.00  0.00           H  
HETATM   38  H17 UNL     1       5.012   1.110  -1.732  1.00  0.00           H  
HETATM   39  H18 UNL     1       7.257   0.280   0.698  1.00  0.00           H  
HETATM   40  H19 UNL     1       6.273  -1.000   1.597  1.00  0.00           H  
HETATM   41  H20 UNL     1       5.879   0.737   1.742  1.00  0.00           H  
HETATM   42  H21 UNL     1       4.772  -1.672  -1.460  1.00  0.00           H  
HETATM   43  H22 UNL     1       4.538  -2.104   0.304  1.00  0.00           H  
HETATM   44  H23 UNL     1       6.167  -2.118  -0.406  1.00  0.00           H  
HETATM   45  H24 UNL     1      -5.921   1.984  -1.736  1.00  0.00           H  
HETATM   46  H25 UNL     1      -4.582   3.032  -2.469  1.00  0.00           H  
HETATM   47  H26 UNL     1      -4.623   1.279  -2.736  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4
CONECT    4    5   27   28
CONECT    5    6   18   29
CONECT    6    7   30   31
CONECT    7    8
CONECT    8    9    9   10   11
CONECT   11   12
CONECT   12   13   32   33
CONECT   13   14   34   35
CONECT   14   15   16   17
CONECT   15   36   37   38
CONECT   16   39   40   41
CONECT   17   42   43   44
CONECT   18   19
CONECT   19   20   21   21
CONECT   20   45   46   47
END

HMDB0248060
     RDKit          3D
Blood platelet activating factor-acether
 47 46  0  0  0  0  0  0  0  0999 V2000
   -6.2370   -1.2913    1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7264   -0.0700    1.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5639   -0.2766    2.4334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4643   -0.6818    1.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9047    0.1874    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915   -0.4299    0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000    0.5324   -0.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4651   -0.0357   -1.2394 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.3313   -1.5309   -1.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849    0.7237   -2.7444 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.7132    0.4167   -0.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374   -0.0846   -0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445    0.3477    0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3254   -0.1966   -0.0662 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.8189    0.5963   -1.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2513   -0.0345    1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1992   -1.5978   -0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7055    0.4972   -0.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9790    1.8124   -0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8458    2.0812   -1.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4403    2.7152   -0.1099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3123   -1.1094    0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1346   -2.1629    1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7429   -1.4174    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5131    0.0995    2.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7236    0.8408    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389   -0.7850    2.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5475   -1.7298    1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5909    1.1694    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729   -0.7420    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8832   -1.2702   -0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943   -1.1983   -0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1856    0.2057   -1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8701    0.0153    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1445    1.4612    0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3858   -0.0092   -1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4944    1.4234   -0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0118    1.1099   -1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2574    0.2802    0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2726   -1.0001    1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8789    0.7367    1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7719   -1.6723   -1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5381   -2.1039    0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1667   -2.1185   -0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9207    1.9843   -1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5817    3.0323   -2.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6228    1.2795   -2.7362 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  2  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
  5 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
M  CHG  2  10  -1  14   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₂H₂₆NO₇P

Average Molecular Weight

327.314

Monoisotopic Molecular Weight

327.144689179

IUPAC Name

(2-{[2-(acetyloxy)-3-ethoxypropyl phosphono]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[2-(acetyloxy)-3-ethoxypropyl phosphono]oxy}ethyl)trimethylazanium

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C12H26NO7P/c1-6-17-9-12(20-11(2)14)10-19-21(15,16)18-8-7-13(3,4)5/h12H,6-10H2,1-5H3

InChI Key

OLGKYSVSAKLUHK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-alkyl,2-acetylglycero-3-phosphocholines. These are glycerophosphocholines that carry exactly one acetyl 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

Glycerophosphocholines

Direct Parent

1-alkyl,2-acetylglycero-3-phosphocholines

Alternative Parents

Substituents

1-alkyl,2-acetylglycero-3-phosphocholine
Phosphocholine
Glycerol ether
Dialkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Tetraalkylammonium salt
Quaternary ammonium salt
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Amine
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2	ALOGPS
logP	-4.3	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	94.12 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	87.33 m³·mol⁻¹	ChemAxon
Polarizability	33.04 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	168.081	30932474
DeepCCS	[M-H]-	165.723	30932474
DeepCCS	[M-2H]-	198.608	30932474
DeepCCS	[M+Na]+	174.175	30932474
AllCCS	[M+H]+	177.6	32859911
AllCCS	[M+H-H2O]+	175.1	32859911
AllCCS	[M+NH4]+	179.9	32859911
AllCCS	[M+Na]+	180.6	32859911
AllCCS	[M-H]-	178.8	32859911
AllCCS	[M+Na-2H]-	179.9	32859911
AllCCS	[M+HCOO]-	181.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Blood platelet activating factor-acether	CCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O	2483.4	Standard polar	33892256
Blood platelet activating factor-acether	CCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O	1724.4	Standard non polar	33892256
Blood platelet activating factor-acether	CCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O	1868.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Blood platelet activating factor-acether GC-MS (Non-derivatized) - 70eV, Positive	splash10-001j-9710000000-607555b349ce61a8ef5c	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Blood platelet activating factor-acether GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

11320087

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22096653

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Blood platelet activating factor-acether (HMDB0248060)

MOL for HMDB0248060 (Blood platelet activating factor-acether)

3D MOL for HMDB0248060 (Blood platelet activating factor-acether)

3D SDF for HMDB0248060 (Blood platelet activating factor-acether)

3D-SDF for HMDB0248060 (Blood platelet activating factor-acether)

PDB for HMDB0248060 (Blood platelet activating factor-acether)

3D PDB for HMDB0248060 (Blood platelet activating factor-acether)

SMILES for HMDB0248060 (Blood platelet activating factor-acether)

INCHI for HMDB0248060 (Blood platelet activating factor-acether)

Structure for HMDB0248060 (Blood platelet activating factor-acether)

3D Structure for HMDB0248060 (Blood platelet activating factor-acether)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

NMR Spectra