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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:56:32 UTC

Update Date

2021-09-26 23:05:43 UTC

HMDB ID

HMDB0252848

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Glycerophospho-N-Arachidonoyl Ethanolamine

Description

DTXSID70693963 belongs to the class of organic compounds known as glycero-3-phospho-n-acyl-ethanolamines. These are glycerophosphoethanolamines with a n-acylated ethanolamine moiety. Based on a literature review very few articles have been published on DTXSID70693963. This compound has been identified in human blood as reported by (PMID: 31557052 ). Glycerophospho-n-arachidonoyl ethanolamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Glycerophospho-N-Arachidonoyl Ethanolamine 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


  Mrv1652309112112562D          

 34 33  0  0  0  0            999 V2000
   -1.8118    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7618    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3342    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END

HMDB0252848
     RDKit          3D
Glycerophospho-N-Arachidonoyl Ethanolamine
 78 77  0  0  0  0  0  0  0  0999 V2000
   12.2340   -0.1075   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2919    2.8985   -0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
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 34 78  1  0
M  END


  Mrv1652309112112562D          

 34 33  0  0  0  0            999 V2000
   -1.8118    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252848

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCOP(O)(=O)OCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C25H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)26-20-21-32-34(30,31)33-23-24(28)22-27/h6-7,9-10,12-13,15-16,24,27-28H,2-5,8,11,14,17-23H2,1H3,(H,26,29)(H,30,31)

> <INCHI_KEY>
PAGKVQGBMADPCS-UHFFFAOYSA-N

> <FORMULA>
C25H44NO7P

> <MOLECULAR_WEIGHT>
501.601

> <EXACT_MASS>
501.285539759

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
55.34900061932598

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2,3-dihydroxypropoxy)[2-(icosa-5,8,11,14-tetraenamido)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
4.247759988333334

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.637345261457973

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9042778234682673

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3164720693786318

> <JCHEM_POLAR_SURFACE_AREA>
125.32000000000001

> <JCHEM_REFRACTIVITY>
140.5752

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxypropoxy(2-(icosa-5,8,11,14-tetraenamido)ethoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252848
     RDKit          3D
Glycerophospho-N-Arachidonoyl Ethanolamine
 78 77  0  0  0  0  0  0  0  0999 V2000
   12.2340   -0.1075   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3184   -0.0609    1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5796   -1.3729    1.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7890   -1.5608   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735   -0.4631   -0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0317   -0.7324   -1.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7877   -0.9595   -1.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5976   -1.0489   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8910   -0.8996    0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4448    0.0449    1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5694    1.1396    0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3200    1.0292    1.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520    0.8649    1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186    0.7564   -0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8904    1.8772   -0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3189    1.7143   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232    0.4644   -1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2652    0.3163   -0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2020    1.4492   -0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4381    1.2589    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5025    0.2475    0.8390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4586    2.2249    0.0073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6946    2.1939    0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5747    1.0234    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0565   -0.2087    0.7595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1530   -1.4588    0.4244 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.5925   -2.3404   -0.6935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2044   -2.4436    1.8060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6591   -0.8541    0.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3442   -1.6419   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6934   -0.9640   -1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4637   -1.6575   -2.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3540   -0.7750    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4375   -0.0541    0.9867 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4758   -1.1763   -0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2025    0.3750    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6981    0.3754   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6471    0.8129    1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9262    0.0854    2.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3541   -2.1580    1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8522   -1.3759    2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4148   -1.5764   -0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2132   -2.5148    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2280   -0.2724    0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3559    0.5287   -0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6986   -0.7385   -2.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5183   -1.1311   -2.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1228   -2.0737   -1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7806   -0.3644   -1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5295   -1.6940    1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7470    0.0373    2.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4091    1.1568   -0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0524    2.1500    1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003    1.0912    2.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002    0.7979    1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869   -0.2261   -0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6949    0.7506   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919    2.8985   -0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8851    2.6435   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3267    0.5415   -2.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459   -0.4597   -1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9434    0.3517    0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7513   -0.6718   -0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6872    2.4007   -0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4416    1.5541   -1.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3057    3.0496   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4499    2.3372    1.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2957    3.1061    0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5016    1.1483    1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8588    1.0266   -0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2622   -2.7611    1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7803   -1.5897   -1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4927   -2.6747   -0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4823    0.0607   -1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4953   -1.1737   -2.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5967   -1.7513    0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2570   -0.1331    0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7025   -0.0648    1.9459 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  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 28 71  1  0
 30 72  1  0
 30 73  1  0
 31 74  1  0
 32 75  1  0
 33 76  1  0
 33 77  1  0
 34 78  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      -3.382   1.127   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.048   0.357   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.048  -1.183   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.715  -1.953   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.715  -3.493   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.619  -4.263   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.619  -5.803   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.953  -6.573   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.286  -5.803   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.620  -6.573   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.954  -5.803   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.954  -4.263   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.287  -3.493   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.287  -1.953   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.954  -1.183   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.954   0.357   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.620   1.127   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.287   1.127   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       8.621   3.437   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.622   2.667   0.000  0.00  0.00           O+0
HETATM   26  P   UNK     0      13.956   3.437   0.000  0.00  0.00           P+0
HETATM   27  O   UNK     0      14.726   2.104   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      13.186   4.771   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      15.289   4.207   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      16.623   3.437   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.957   4.207   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.290   3.437   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      20.624   4.207   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      17.957   5.747   0.000  0.00  0.00           O+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                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   66    0
END

COMPND    HMDB0252848
HETATM    1  C1  UNL     1      12.234  -0.108  -0.054  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.318  -0.061   1.170  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.580  -1.373   1.223  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.789  -1.561  -0.028  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.773  -0.463  -0.212  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.032  -0.732  -1.448  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.788  -0.960  -1.686  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.598  -1.049  -0.825  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.891  -0.900   0.597  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.445   0.045   1.356  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.569   1.140   0.950  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.320   1.029   1.767  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.152   0.865   1.242  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.819   0.756  -0.201  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.890   1.877  -0.516  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.319   1.714  -0.979  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.023   0.464  -1.286  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.265   0.316  -0.456  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.202   1.449  -0.727  1.00  0.00           C  
HETATM   20  C20 UNL     1      -4.438   1.259   0.102  1.00  0.00           C  
HETATM   21  O1  UNL     1      -4.502   0.248   0.839  1.00  0.00           O  
HETATM   22  N1  UNL     1      -5.459   2.225   0.007  1.00  0.00           N  
HETATM   23  C21 UNL     1      -6.695   2.194   0.722  1.00  0.00           C  
HETATM   24  C22 UNL     1      -7.575   1.023   0.466  1.00  0.00           C  
HETATM   25  O2  UNL     1      -7.057  -0.209   0.759  1.00  0.00           O  
HETATM   26  P1  UNL     1      -8.153  -1.459   0.424  1.00  0.00           P  
HETATM   27  O3  UNL     1      -7.592  -2.340  -0.693  1.00  0.00           O  
HETATM   28  O4  UNL     1      -8.204  -2.444   1.806  1.00  0.00           O  
HETATM   29  O5  UNL     1      -9.659  -0.854   0.030  1.00  0.00           O  
HETATM   30  C23 UNL     1     -10.344  -1.642  -0.892  1.00  0.00           C  
HETATM   31  C24 UNL     1     -11.693  -0.964  -1.153  1.00  0.00           C  
HETATM   32  O6  UNL     1     -12.464  -1.657  -2.055  1.00  0.00           O  
HETATM   33  C25 UNL     1     -12.354  -0.775   0.193  1.00  0.00           C  
HETATM   34  O7  UNL     1     -11.438  -0.054   0.987  1.00  0.00           O  
HETATM   35  H1  UNL     1      12.476  -1.176  -0.271  1.00  0.00           H  
HETATM   36  H2  UNL     1      13.203   0.375   0.188  1.00  0.00           H  
HETATM   37  H3  UNL     1      11.698   0.375  -0.882  1.00  0.00           H  
HETATM   38  H4  UNL     1      10.647   0.813   1.104  1.00  0.00           H  
HETATM   39  H5  UNL     1      11.926   0.085   2.097  1.00  0.00           H  
HETATM   40  H6  UNL     1      11.354  -2.158   1.369  1.00  0.00           H  
HETATM   41  H7  UNL     1       9.852  -1.376   2.073  1.00  0.00           H  
HETATM   42  H8  UNL     1      10.415  -1.576  -0.945  1.00  0.00           H  
HETATM   43  H9  UNL     1       9.213  -2.515   0.078  1.00  0.00           H  
HETATM   44  H10 UNL     1       8.228  -0.272   0.696  1.00  0.00           H  
HETATM   45  H11 UNL     1       9.356   0.529  -0.376  1.00  0.00           H  
HETATM   46  H12 UNL     1       8.699  -0.738  -2.369  1.00  0.00           H  
HETATM   47  H13 UNL     1       6.518  -1.131  -2.779  1.00  0.00           H  
HETATM   48  H14 UNL     1       5.123  -2.074  -1.030  1.00  0.00           H  
HETATM   49  H15 UNL     1       4.781  -0.364  -1.187  1.00  0.00           H  
HETATM   50  H16 UNL     1       6.529  -1.694   1.059  1.00  0.00           H  
HETATM   51  H17 UNL     1       5.747   0.037   2.421  1.00  0.00           H  
HETATM   52  H18 UNL     1       4.409   1.157  -0.124  1.00  0.00           H  
HETATM   53  H19 UNL     1       5.052   2.150   1.173  1.00  0.00           H  
HETATM   54  H20 UNL     1       3.400   1.091   2.867  1.00  0.00           H  
HETATM   55  H21 UNL     1       1.300   0.798   1.971  1.00  0.00           H  
HETATM   56  H22 UNL     1       1.287  -0.226  -0.358  1.00  0.00           H  
HETATM   57  H23 UNL     1       2.695   0.751  -0.859  1.00  0.00           H  
HETATM   58  H24 UNL     1       1.292   2.899  -0.332  1.00  0.00           H  
HETATM   59  H25 UNL     1      -0.885   2.644  -1.176  1.00  0.00           H  
HETATM   60  H26 UNL     1      -1.327   0.542  -2.387  1.00  0.00           H  
HETATM   61  H27 UNL     1      -0.446  -0.460  -1.191  1.00  0.00           H  
HETATM   62  H28 UNL     1      -1.943   0.352   0.625  1.00  0.00           H  
HETATM   63  H29 UNL     1      -2.751  -0.672  -0.583  1.00  0.00           H  
HETATM   64  H30 UNL     1      -2.687   2.401  -0.411  1.00  0.00           H  
HETATM   65  H31 UNL     1      -3.442   1.554  -1.789  1.00  0.00           H  
HETATM   66  H32 UNL     1      -5.306   3.050  -0.648  1.00  0.00           H  
HETATM   67  H33 UNL     1      -6.450   2.337   1.798  1.00  0.00           H  
HETATM   68  H34 UNL     1      -7.296   3.106   0.458  1.00  0.00           H  
HETATM   69  H35 UNL     1      -8.502   1.148   1.077  1.00  0.00           H  
HETATM   70  H36 UNL     1      -7.859   1.027  -0.606  1.00  0.00           H  
HETATM   71  H37 UNL     1      -7.262  -2.761   1.940  1.00  0.00           H  
HETATM   72  H38 UNL     1      -9.780  -1.590  -1.847  1.00  0.00           H  
HETATM   73  H39 UNL     1     -10.493  -2.675  -0.571  1.00  0.00           H  
HETATM   74  H40 UNL     1     -11.482   0.061  -1.544  1.00  0.00           H  
HETATM   75  H41 UNL     1     -12.495  -1.174  -2.901  1.00  0.00           H  
HETATM   76  H42 UNL     1     -12.597  -1.751   0.658  1.00  0.00           H  
HETATM   77  H43 UNL     1     -13.257  -0.133   0.135  1.00  0.00           H  
HETATM   78  H44 UNL     1     -11.703  -0.065   1.946  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4   40   41
CONECT    4    5   42   43
CONECT    5    6   44   45
CONECT    6    7    7   46
CONECT    7    8   47
CONECT    8    9   48   49
CONECT    9   10   10   50
CONECT   10   11   51
CONECT   11   12   52   53
CONECT   12   13   13   54
CONECT   13   14   55
CONECT   14   15   56   57
CONECT   15   16   16   58
CONECT   16   17   59
CONECT   17   18   60   61
CONECT   18   19   62   63
CONECT   19   20   64   65
CONECT   20   21   21   22
CONECT   22   23   66
CONECT   23   24   67   68
CONECT   24   25   69   70
CONECT   25   26
CONECT   26   27   27   28   29
CONECT   28   71
CONECT   29   30
CONECT   30   31   72   73
CONECT   31   32   33   74
CONECT   32   75
CONECT   33   34   76   77
CONECT   34   78
END

HMDB0252848
     RDKit          3D
Glycerophospho-N-Arachidonoyl Ethanolamine
 78 77  0  0  0  0  0  0  0  0999 V2000
   12.2340   -0.1075   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3184   -0.0609    1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5796   -1.3729    1.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7890   -1.5608   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735   -0.4631   -0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0317   -0.7324   -1.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7877   -0.9595   -1.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5976   -1.0489   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8910   -0.8996    0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4448    0.0449    1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5694    1.1396    0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3200    1.0292    1.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520    0.8649    1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186    0.7564   -0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8904    1.8772   -0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3189    1.7143   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232    0.4644   -1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2652    0.3163   -0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2020    1.4492   -0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4381    1.2589    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5025    0.2475    0.8390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4586    2.2249    0.0073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6946    2.1939    0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5747    1.0234    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0565   -0.2087    0.7595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1530   -1.4588    0.4244 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.5925   -2.3404   -0.6935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2044   -2.4436    1.8060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6591   -0.8541    0.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3442   -1.6419   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6934   -0.9640   -1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4637   -1.6575   -2.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3540   -0.7750    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4375   -0.0541    0.9867 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4758   -1.1763   -0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2025    0.3750    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6981    0.3754   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6471    0.8129    1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9262    0.0854    2.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3541   -2.1580    1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8522   -1.3759    2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4148   -1.5764   -0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2132   -2.5148    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2280   -0.2724    0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3559    0.5287   -0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6986   -0.7385   -2.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5183   -1.1311   -2.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1228   -2.0737   -1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7806   -0.3644   -1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5295   -1.6940    1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7470    0.0373    2.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4091    1.1568   -0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0524    2.1500    1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003    1.0912    2.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002    0.7979    1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869   -0.2261   -0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6949    0.7506   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919    2.8985   -0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8851    2.6435   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3267    0.5415   -2.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459   -0.4597   -1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9434    0.3517    0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7513   -0.6718   -0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6872    2.4007   -0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4416    1.5541   -1.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3057    3.0496   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4499    2.3372    1.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2957    3.1061    0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5016    1.1483    1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8588    1.0266   -0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2622   -2.7611    1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7803   -1.5897   -1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4927   -2.6747   -0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4823    0.0607   -1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4953   -1.1737   -2.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5967   -1.7513    0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2570   -0.1331    0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7025   -0.0648    1.9459 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  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 28 71  1  0
 30 72  1  0
 30 73  1  0
 31 74  1  0
 32 75  1  0
 33 76  1  0
 33 77  1  0
 34 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₄₄NO₇P

Average Molecular Weight

501.601

Monoisotopic Molecular Weight

501.285539759

IUPAC Name

(2,3-dihydroxypropoxy)[2-(icosa-5,8,11,14-tetraenamido)ethoxy]phosphinic acid

Traditional Name

2,3-dihydroxypropoxy(2-(icosa-5,8,11,14-tetraenamido)ethoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCOP(O)(=O)OCC(O)CO

InChI Identifier

InChI=1S/C25H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)26-20-21-32-34(30,31)33-23-24(28)22-27/h6-7,9-10,12-13,15-16,24,27-28H,2-5,8,11,14,17-23H2,1H3,(H,26,29)(H,30,31)

InChI Key

PAGKVQGBMADPCS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycero-3-phospho-n-acyl-ethanolamines. These are glycerophosphoethanolamines with a n-acylated ethanolamine moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoethanolamines

Direct Parent

Glycero-3-phospho-N-acyl-ethanolamines

Alternative Parents

Substituents

Glycero-3-phospho-n-acyl-ethanolamine
Phosphoethanolamine
Dialkyl phosphate
Fatty amide
Fatty acyl
Alkyl phosphate
N-acyl-amine
Organic phosphoric acid derivative
Phosphoric acid ester
Carboxamide group
1,2-diol
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Primary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Carbonyl group
Alcohol
Organic nitrogen compound
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	4.54	ALOGPS
logP	4.25	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	1.9	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.32 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	140.58 m³·mol⁻¹	ChemAxon
Polarizability	55.35 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]+	214.903	30932474
DeepCCS	[M-H]-	210.883	30932474
DeepCCS	[M-2H]-	247.426	30932474
DeepCCS	[M+Na]+	223.718	30932474
AllCCS	[M+H]+	224.4	32859911
AllCCS	[M+H-H2O]+	222.8	32859911
AllCCS	[M+NH4]+	225.9	32859911
AllCCS	[M+Na]+	226.3	32859911
AllCCS	[M-H]-	220.6	32859911
AllCCS	[M+Na-2H]-	224.5	32859911
AllCCS	[M+HCOO]-	228.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glycerophospho-N-Arachidonoyl Ethanolamine	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCOP(O)(=O)OCC(O)CO	4274.1	Standard polar	33892256
Glycerophospho-N-Arachidonoyl Ethanolamine	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCOP(O)(=O)OCC(O)CO	3220.2	Standard non polar	33892256
Glycerophospho-N-Arachidonoyl Ethanolamine	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCOP(O)(=O)OCC(O)CO	3844.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glycerophospho-N-Arachidonoyl Ethanolamine,3TMS,isomer #1	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCOP(=O)(OCC(CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3840.8	Semi standard non polar	33892256
Glycerophospho-N-Arachidonoyl Ethanolamine,3TMS,isomer #1	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCOP(=O)(OCC(CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3535.9	Standard non polar	33892256
Glycerophospho-N-Arachidonoyl Ethanolamine,3TMS,isomer #1	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCOP(=O)(OCC(CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3939.3	Standard polar	33892256
Glycerophospho-N-Arachidonoyl Ethanolamine,3TMS,isomer #2	CCCCCC=CCC=CCC=CCC=CCCCC(=O)N(CCOP(=O)(O)OCC(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	3826.1	Semi standard non polar	33892256
Glycerophospho-N-Arachidonoyl Ethanolamine,3TMS,isomer #2	CCCCCC=CCC=CCC=CCC=CCCCC(=O)N(CCOP(=O)(O)OCC(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	3587.5	Standard non polar	33892256
Glycerophospho-N-Arachidonoyl Ethanolamine,3TMS,isomer #2	CCCCCC=CCC=CCC=CCC=CCCCC(=O)N(CCOP(=O)(O)OCC(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	4422.5	Standard polar	33892256
Glycerophospho-N-Arachidonoyl Ethanolamine,3TMS,isomer #3	CCCCCC=CCC=CCC=CCC=CCCCC(=O)N(CCOP(=O)(OCC(CO)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	3801.2	Semi standard non polar	33892256
Glycerophospho-N-Arachidonoyl Ethanolamine,3TMS,isomer #3	CCCCCC=CCC=CCC=CCC=CCCCC(=O)N(CCOP(=O)(OCC(CO)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	3614.7	Standard non polar	33892256
Glycerophospho-N-Arachidonoyl Ethanolamine,3TMS,isomer #3	CCCCCC=CCC=CCC=CCC=CCCCC(=O)N(CCOP(=O)(OCC(CO)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	4119.3	Standard polar	33892256
Glycerophospho-N-Arachidonoyl Ethanolamine,3TMS,isomer #4	CCCCCC=CCC=CCC=CCC=CCCCC(=O)N(CCOP(=O)(OCC(O)CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	3785.6	Semi standard non polar	33892256
Glycerophospho-N-Arachidonoyl Ethanolamine,3TMS,isomer #4	CCCCCC=CCC=CCC=CCC=CCCCC(=O)N(CCOP(=O)(OCC(O)CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	3618.6	Standard non polar	33892256
Glycerophospho-N-Arachidonoyl Ethanolamine,3TMS,isomer #4	CCCCCC=CCC=CCC=CCC=CCCCC(=O)N(CCOP(=O)(OCC(O)CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	4096.5	Standard polar	33892256
Glycerophospho-N-Arachidonoyl Ethanolamine,4TMS,isomer #1	CCCCCC=CCC=CCC=CCC=CCCCC(=O)N(CCOP(=O)(OCC(CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	3818.4	Semi standard non polar	33892256
Glycerophospho-N-Arachidonoyl Ethanolamine,4TMS,isomer #1	CCCCCC=CCC=CCC=CCC=CCCCC(=O)N(CCOP(=O)(OCC(CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	3571.2	Standard non polar	33892256
Glycerophospho-N-Arachidonoyl Ethanolamine,4TMS,isomer #1	CCCCCC=CCC=CCC=CCC=CCCCC(=O)N(CCOP(=O)(OCC(CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	3769.4	Standard polar	33892256
Glycerophospho-N-Arachidonoyl Ethanolamine,3TBDMS,isomer #1	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCOP(=O)(OCC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4467.4	Semi standard non polar	33892256
Glycerophospho-N-Arachidonoyl Ethanolamine,3TBDMS,isomer #1	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCOP(=O)(OCC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3947.9	Standard non polar	33892256
Glycerophospho-N-Arachidonoyl Ethanolamine,3TBDMS,isomer #1	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCOP(=O)(OCC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3989.7	Standard polar	33892256
Glycerophospho-N-Arachidonoyl Ethanolamine,3TBDMS,isomer #2	CCCCCC=CCC=CCC=CCC=CCCCC(=O)N(CCOP(=O)(O)OCC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4479.1	Semi standard non polar	33892256
Glycerophospho-N-Arachidonoyl Ethanolamine,3TBDMS,isomer #2	CCCCCC=CCC=CCC=CCC=CCCCC(=O)N(CCOP(=O)(O)OCC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4058.0	Standard non polar	33892256
Glycerophospho-N-Arachidonoyl Ethanolamine,3TBDMS,isomer #2	CCCCCC=CCC=CCC=CCC=CCCCC(=O)N(CCOP(=O)(O)OCC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4380.2	Standard polar	33892256
Glycerophospho-N-Arachidonoyl Ethanolamine,3TBDMS,isomer #3	CCCCCC=CCC=CCC=CCC=CCCCC(=O)N(CCOP(=O)(OCC(CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4432.6	Semi standard non polar	33892256
Glycerophospho-N-Arachidonoyl Ethanolamine,3TBDMS,isomer #3	CCCCCC=CCC=CCC=CCC=CCCCC(=O)N(CCOP(=O)(OCC(CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4029.8	Standard non polar	33892256
Glycerophospho-N-Arachidonoyl Ethanolamine,3TBDMS,isomer #3	CCCCCC=CCC=CCC=CCC=CCCCC(=O)N(CCOP(=O)(OCC(CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4148.9	Standard polar	33892256
Glycerophospho-N-Arachidonoyl Ethanolamine,3TBDMS,isomer #4	CCCCCC=CCC=CCC=CCC=CCCCC(=O)N(CCOP(=O)(OCC(O)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4427.2	Semi standard non polar	33892256
Glycerophospho-N-Arachidonoyl Ethanolamine,3TBDMS,isomer #4	CCCCCC=CCC=CCC=CCC=CCCCC(=O)N(CCOP(=O)(OCC(O)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4032.1	Standard non polar	33892256
Glycerophospho-N-Arachidonoyl Ethanolamine,3TBDMS,isomer #4	CCCCCC=CCC=CCC=CCC=CCCCC(=O)N(CCOP(=O)(OCC(O)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4140.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerophospho-N-Arachidonoyl Ethanolamine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerophospho-N-Arachidonoyl Ethanolamine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerophospho-N-Arachidonoyl Ethanolamine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerophospho-N-Arachidonoyl Ethanolamine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerophospho-N-Arachidonoyl Ethanolamine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerophospho-N-Arachidonoyl Ethanolamine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerophospho-N-Arachidonoyl Ethanolamine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerophospho-N-Arachidonoyl Ethanolamine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerophospho-N-Arachidonoyl Ethanolamine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerophospho-N-Arachidonoyl Ethanolamine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerophospho-N-Arachidonoyl Ethanolamine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerophospho-N-Arachidonoyl Ethanolamine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerophospho-N-Arachidonoyl Ethanolamine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerophospho-N-Arachidonoyl Ethanolamine GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerophospho-N-Arachidonoyl Ethanolamine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerophospho-N-Arachidonoyl Ethanolamine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerophospho-N-Arachidonoyl Ethanolamine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerophospho-N-Arachidonoyl Ethanolamine GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerophospho-N-Arachidonoyl Ethanolamine GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerophospho-N-Arachidonoyl Ethanolamine GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-04	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 - Glycerophospho-N-Arachidonoyl Ethanolamine 10V, Negative-QTOF	splash10-0udi-0000090000-a9aaccfdf00bab9ab2df	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerophospho-N-Arachidonoyl Ethanolamine 20V, Negative-QTOF	splash10-0udi-3200490000-94502945f67d18360da7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerophospho-N-Arachidonoyl Ethanolamine 40V, Negative-QTOF	splash10-004i-9200000000-f77b79a7e953b24d105a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerophospho-N-Arachidonoyl Ethanolamine 10V, Positive-QTOF	splash10-001i-0009000000-4792398878fa29dc20a2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerophospho-N-Arachidonoyl Ethanolamine 20V, Positive-QTOF	splash10-001i-0009200000-88965dc1519546296661	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerophospho-N-Arachidonoyl Ethanolamine 40V, Positive-QTOF	splash10-001i-1409000000-76bd34652e9fe4692526	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

26458006

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53393983

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 Glycerophospho-N-Arachidonoyl Ethanolamine (HMDB0252848)

MOL for HMDB0252848 (Glycerophospho-N-Arachidonoyl Ethanolamine)

3D MOL for HMDB0252848 (Glycerophospho-N-Arachidonoyl Ethanolamine)

3D SDF for HMDB0252848 (Glycerophospho-N-Arachidonoyl Ethanolamine)

3D-SDF for HMDB0252848 (Glycerophospho-N-Arachidonoyl Ethanolamine)

PDB for HMDB0252848 (Glycerophospho-N-Arachidonoyl Ethanolamine)

3D PDB for HMDB0252848 (Glycerophospho-N-Arachidonoyl Ethanolamine)

SMILES for HMDB0252848 (Glycerophospho-N-Arachidonoyl Ethanolamine)

INCHI for HMDB0252848 (Glycerophospho-N-Arachidonoyl Ethanolamine)

Structure for HMDB0252848 (Glycerophospho-N-Arachidonoyl Ethanolamine)

3D Structure for HMDB0252848 (Glycerophospho-N-Arachidonoyl Ethanolamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra