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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:59:01 UTC

Update Date

2021-09-26 22:58:54 UTC

HMDB ID

HMDB0248559

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Arachidoyl Ethanolamide

Description

N-(icosanoyl)ethanolamine, also known as N-arachidoyl ethanolamine or eicosanoyl-ea, belongs to the class of organic compounds known as n-acylethanolamines. N-acylethanolamines are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of ethanolamine. Thus, N-(icosanoyl)ethanolamine is considered to be a fatty amide. Based on a literature review very few articles have been published on N-(icosanoyl)ethanolamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Arachidoyl ethanolamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Arachidoyl Ethanolamide 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

HMDB0248559
     RDKit          3D
Arachidoyl Ethanolamide
 70 69  0  0  0  0  0  0  0  0999 V2000
  -10.1078   -1.0826    1.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7092   -0.6025    2.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0278   -0.2255    0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6446    0.2605    0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9675    0.6628   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8781   -0.5039   -1.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1719   -0.1138   -2.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7725    0.3843   -2.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563   -0.6784   -1.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5213   -0.2462   -1.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4172    0.9433   -0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229    1.3333   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277    0.2494    0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725    0.6343    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9689    0.9769   -0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    1.3608   -0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2403    0.2926    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2661   -0.9781   -0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1515   -1.9752   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5214   -1.4641    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3242   -1.1371   -0.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0050   -1.3097    1.2907 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3319   -0.8163    1.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3703    0.1790    2.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6679    0.6304    2.8659 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2017   -1.4696    2.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9510   -1.2004    0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3000    0.6721    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2396   -1.3971   -0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7223   -2.1669    0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1451   -2.9359   -0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0389   -0.3983   -1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6576   -0.2487    0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0727   -1.6097    1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6870    1.0311    2.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0486   -0.3407    3.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2460   -0.1317    3.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 24 69  1  0
 25 70  1  0
M  END


  Mrv0541 05031423352D          

 25 24  0  0  0  0            999 V2000
    8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1894    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.7605    5.7158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9039    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0248559

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(O)=NCCO

> <INCHI_IDENTIFIER>
InChI=1S/C22H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h24H,2-21H2,1H3,(H,23,25)

> <INCHI_KEY>
AUJVQJHODMISJP-UHFFFAOYSA-N

> <FORMULA>
C22H45NO2

> <MOLECULAR_WEIGHT>
355.5982

> <EXACT_MASS>
355.345029689

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
48.381290746654486

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2-hydroxyethyl)icosanimidic acid

> <ALOGPS_LOGP>
8.26

> <JCHEM_LOGP>
7.581093004666668

> <ALOGPS_LOGS>
-6.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.573452438757112

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.952204062642044

> <JCHEM_PKA_STRONGEST_BASIC>
4.60711976442324

> <JCHEM_POLAR_SURFACE_AREA>
52.82000000000001

> <JCHEM_REFRACTIVITY>
109.02049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-hydroxyethyl)icosanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248559
     RDKit          3D
Arachidoyl Ethanolamide
 70 69  0  0  0  0  0  0  0  0999 V2000
  -10.1078   -1.0826    1.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7092   -0.6025    2.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0278   -0.2255    0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6446    0.2605    0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9675    0.6628   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8781   -0.5039   -1.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1719   -0.1138   -2.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7725    0.3843   -2.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563   -0.6784   -1.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5213   -0.2462   -1.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4172    0.9433   -0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229    1.3333   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277    0.2494    0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725    0.6343    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9689    0.9769   -0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    1.3608   -0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2403    0.2926    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2661   -0.9781   -0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1515   -1.9752   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5214   -1.4641    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3242   -1.1371   -0.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0050   -1.3097    1.2907 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3319   -0.8163    1.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3703    0.1790    2.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6679    0.6304    2.8659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9928   -2.0182    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6928   -1.2243    2.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5588   -0.3126    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7506    0.2432    2.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2017   -1.4696    2.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9510   -1.2004    0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6053    0.5242    0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9198    0.9776   -0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3425   -1.3254   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9240   -0.8475   -1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8130    0.6532   -3.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1433   -0.9890   -3.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3529    0.5704   -3.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8344    1.3308   -1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3572   -1.0913   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8936   -1.5324   -2.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0082   -0.0573   -2.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0566   -1.1163   -0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9416    1.8406   -0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381    0.7295    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4315    1.6613   -1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0981    2.2281    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403   -0.0998    1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8232   -0.6309   -0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841   -0.2537    0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3466    1.4742    1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569    1.8699   -1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404    0.1619   -1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    1.5847   -1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4367    2.2477    0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0049    0.0801    1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.6721    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2396   -1.3971   -0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6124   -0.7941   -1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7223   -2.1669    0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1451   -2.9359   -0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0389   -0.3983   -1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6576   -0.2487    0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0727   -1.6097    1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6870    1.0311    2.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0486   -0.3407    3.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2460   -0.1317    3.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  3
 22 23  1  0
 23 24  1  0
 24 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 19 64  1  0
 21 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
M  END

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000   0.000   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   22                                                       
CONECT   20   21   23                                                       
CONECT   21   20   24                                                       
CONECT   22   19   23   25                                                  
CONECT   23   20   22                                                       
CONECT   24   21                                                            
CONECT   25   22                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

COMPND    HMDB0248559
HETATM    1  C1  UNL     1     -10.108  -1.083   1.640  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.709  -0.602   2.028  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.028  -0.225   0.714  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.645   0.260   0.984  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.968   0.663  -0.292  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.878  -0.504  -1.225  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.172  -0.114  -2.524  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.772   0.384  -2.303  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.956  -0.678  -1.653  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.521  -0.246  -1.406  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.417   0.943  -0.525  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.023   1.333  -0.327  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.828   0.249   0.301  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.273   0.634   0.518  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.969   0.977  -0.768  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.400   1.361  -0.584  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.240   0.293   0.036  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.266  -0.978  -0.790  1.00  0.00           C  
HETATM   19  C19 UNL     1       6.151  -1.975  -0.050  1.00  0.00           C  
HETATM   20  C20 UNL     1       7.521  -1.464   0.116  1.00  0.00           C  
HETATM   21  O1  UNL     1       8.324  -1.137  -0.968  1.00  0.00           O  
HETATM   22  N1  UNL     1       8.005  -1.310   1.291  1.00  0.00           N  
HETATM   23  C21 UNL     1       9.332  -0.816   1.523  1.00  0.00           C  
HETATM   24  C22 UNL     1       9.370   0.179   2.675  1.00  0.00           C  
HETATM   25  O2  UNL     1      10.668   0.630   2.866  1.00  0.00           O  
HETATM   26  H1  UNL     1      -9.993  -2.018   1.059  1.00  0.00           H  
HETATM   27  H2  UNL     1     -10.693  -1.224   2.562  1.00  0.00           H  
HETATM   28  H3  UNL     1     -10.559  -0.313   0.959  1.00  0.00           H  
HETATM   29  H4  UNL     1      -8.751   0.243   2.723  1.00  0.00           H  
HETATM   30  H5  UNL     1      -8.202  -1.470   2.470  1.00  0.00           H  
HETATM   31  H6  UNL     1      -7.951  -1.200   0.147  1.00  0.00           H  
HETATM   32  H7  UNL     1      -8.605   0.524   0.147  1.00  0.00           H  
HETATM   33  H8  UNL     1      -6.608   1.082   1.734  1.00  0.00           H  
HETATM   34  H9  UNL     1      -6.042  -0.604   1.393  1.00  0.00           H  
HETATM   35  H10 UNL     1      -6.522   1.509  -0.783  1.00  0.00           H  
HETATM   36  H11 UNL     1      -4.920   0.978  -0.064  1.00  0.00           H  
HETATM   37  H12 UNL     1      -5.343  -1.325  -0.722  1.00  0.00           H  
HETATM   38  H13 UNL     1      -6.924  -0.848  -1.481  1.00  0.00           H  
HETATM   39  H14 UNL     1      -5.813   0.653  -3.036  1.00  0.00           H  
HETATM   40  H15 UNL     1      -5.143  -0.989  -3.203  1.00  0.00           H  
HETATM   41  H16 UNL     1      -3.353   0.570  -3.319  1.00  0.00           H  
HETATM   42  H17 UNL     1      -3.834   1.331  -1.730  1.00  0.00           H  
HETATM   43  H18 UNL     1      -3.357  -1.091  -0.720  1.00  0.00           H  
HETATM   44  H19 UNL     1      -2.894  -1.532  -2.372  1.00  0.00           H  
HETATM   45  H20 UNL     1      -1.008  -0.057  -2.353  1.00  0.00           H  
HETATM   46  H21 UNL     1      -1.057  -1.116  -0.879  1.00  0.00           H  
HETATM   47  H22 UNL     1      -1.942   1.841  -0.915  1.00  0.00           H  
HETATM   48  H23 UNL     1      -1.838   0.729   0.502  1.00  0.00           H  
HETATM   49  H24 UNL     1       0.431   1.661  -1.314  1.00  0.00           H  
HETATM   50  H25 UNL     1       0.098   2.228   0.360  1.00  0.00           H  
HETATM   51  H26 UNL     1       0.340  -0.100   1.227  1.00  0.00           H  
HETATM   52  H27 UNL     1       0.823  -0.631  -0.406  1.00  0.00           H  
HETATM   53  H28 UNL     1       2.784  -0.254   0.958  1.00  0.00           H  
HETATM   54  H29 UNL     1       2.347   1.474   1.226  1.00  0.00           H  
HETATM   55  H30 UNL     1       2.457   1.870  -1.233  1.00  0.00           H  
HETATM   56  H31 UNL     1       2.840   0.162  -1.511  1.00  0.00           H  
HETATM   57  H32 UNL     1       4.821   1.585  -1.588  1.00  0.00           H  
HETATM   58  H33 UNL     1       4.437   2.248   0.070  1.00  0.00           H  
HETATM   59  H34 UNL     1       5.005   0.080   1.089  1.00  0.00           H  
HETATM   60  H35 UNL     1       6.300   0.672   0.035  1.00  0.00           H  
HETATM   61  H36 UNL     1       4.240  -1.397  -0.773  1.00  0.00           H  
HETATM   62  H37 UNL     1       5.612  -0.794  -1.806  1.00  0.00           H  
HETATM   63  H38 UNL     1       5.722  -2.167   0.951  1.00  0.00           H  
HETATM   64  H39 UNL     1       6.145  -2.936  -0.643  1.00  0.00           H  
HETATM   65  H40 UNL     1       8.039  -0.398  -1.582  1.00  0.00           H  
HETATM   66  H41 UNL     1       9.658  -0.249   0.624  1.00  0.00           H  
HETATM   67  H42 UNL     1      10.073  -1.610   1.744  1.00  0.00           H  
HETATM   68  H43 UNL     1       8.687   1.031   2.495  1.00  0.00           H  
HETATM   69  H44 UNL     1       9.049  -0.341   3.611  1.00  0.00           H  
HETATM   70  H45 UNL     1      11.246  -0.132   3.069  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7   37   38
CONECT    7    8   39   40
CONECT    8    9   41   42
CONECT    9   10   43   44
CONECT   10   11   45   46
CONECT   11   12   47   48
CONECT   12   13   49   50
CONECT   13   14   51   52
CONECT   14   15   53   54
CONECT   15   16   55   56
CONECT   16   17   57   58
CONECT   17   18   59   60
CONECT   18   19   61   62
CONECT   19   20   63   64
CONECT   20   21   22   22
CONECT   21   65
CONECT   22   23
CONECT   23   24   66   67
CONECT   24   25   68   69
CONECT   25   70
END

HMDB0248559
     RDKit          3D
Arachidoyl Ethanolamide
 70 69  0  0  0  0  0  0  0  0999 V2000
  -10.1078   -1.0826    1.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7092   -0.6025    2.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0278   -0.2255    0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6446    0.2605    0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9675    0.6628   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8781   -0.5039   -1.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1719   -0.1138   -2.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7725    0.3843   -2.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563   -0.6784   -1.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5213   -0.2462   -1.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4172    0.9433   -0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229    1.3333   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277    0.2494    0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725    0.6343    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9689    0.9769   -0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    1.3608   -0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2403    0.2926    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2661   -0.9781   -0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1515   -1.9752   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5214   -1.4641    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3242   -1.1371   -0.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0050   -1.3097    1.2907 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3319   -0.8163    1.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3703    0.1790    2.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6679    0.6304    2.8659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9928   -2.0182    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6928   -1.2243    2.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5588   -0.3126    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7506    0.2432    2.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2017   -1.4696    2.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9510   -1.2004    0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6053    0.5242    0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6079    1.0819    1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0416   -0.6040    1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5222    1.5094   -0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9198    0.9776   -0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3425   -1.3254   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9240   -0.8475   -1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8130    0.6532   -3.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1433   -0.9890   -3.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3529    0.5704   -3.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8344    1.3308   -1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3572   -1.0913   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8936   -1.5324   -2.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0082   -0.0573   -2.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0566   -1.1163   -0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9416    1.8406   -0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381    0.7295    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4315    1.6613   -1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0981    2.2281    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403   -0.0998    1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8232   -0.6309   -0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841   -0.2537    0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3466    1.4742    1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569    1.8699   -1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404    0.1619   -1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    1.5847   -1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4367    2.2477    0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0049    0.0801    1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.6721    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2396   -1.3971   -0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6124   -0.7941   -1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7223   -2.1669    0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1451   -2.9359   -0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0389   -0.3983   -1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6576   -0.2487    0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0727   -1.6097    1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6870    1.0311    2.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0486   -0.3407    3.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2460   -0.1317    3.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 25 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Eicosanoyl ethanolamide	ChEBI
Eicosanoyl-ea	ChEBI
N-(Eicosanoyl)ethanolamine	ChEBI
N-Arachidoyl ethanolamine	ChEBI
N-Arachidoylethanolamine	ChEBI
N-Eicosanoyl ethanolamine	ChEBI
N-Eicosanoyl-ethanolamine	ChEBI
N-Eicosanoylethanolamine	ChEBI
N-Icosanoylethanolamine	ChEBI

Chemical Formula

C₂₂H₄₅NO₂

Average Molecular Weight

355.5982

Monoisotopic Molecular Weight

355.345029689

IUPAC Name

N-(2-hydroxyethyl)icosanimidic acid

Traditional Name

N-(2-hydroxyethyl)icosanimidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCC(O)=NCCO

InChI Identifier

InChI=1S/C22H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h24H,2-21H2,1H3,(H,23,25)

InChI Key

AUJVQJHODMISJP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acylethanolamines. N-acylethanolamines are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of ethanolamine.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

N-acylethanolamines

Alternative Parents

Substituents

N-acylethanolamine
Fatty amide
N-acyl-amine
Fatty acyl
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Alcohol
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

N-(long-chain-acyl)ethanolamine (CHEBI:85253 )
N-(saturated fatty acyl)ethanolamine (CHEBI:85253 )
N-acyl ethanolamines (endocannabinoids) (LMFA08040038 )

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	8.26	ALOGPS
logP	7.58	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	7.95	ChemAxon
pKa (Strongest Basic)	4.61	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	52.82 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	109.02 m³·mol⁻¹	ChemAxon
Polarizability	48.38 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]+	191.306	30932474
DeepCCS	[M-H]-	188.756	30932474
DeepCCS	[M-2H]-	222.826	30932474
DeepCCS	[M+Na]+	199.115	30932474
AllCCS	[M+H]+	203.6	32859911
AllCCS	[M+H-H2O]+	201.2	32859911
AllCCS	[M+NH4]+	205.8	32859911
AllCCS	[M+Na]+	206.4	32859911
AllCCS	[M-H]-	196.6	32859911
AllCCS	[M+Na-2H]-	198.3	32859911
AllCCS	[M+HCOO]-	200.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Arachidoyl Ethanolamide	CCCCCCCCCCCCCCCCCCCC(O)=NCCO	3195.3	Standard polar	33892256
Arachidoyl Ethanolamide	CCCCCCCCCCCCCCCCCCCC(O)=NCCO	2788.9	Standard non polar	33892256
Arachidoyl Ethanolamide	CCCCCCCCCCCCCCCCCCCC(O)=NCCO	2775.2	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 - Arachidoyl Ethanolamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-022a-9781000000-813fac441b16bd7f6214	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arachidoyl Ethanolamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arachidoyl Ethanolamide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arachidoyl Ethanolamide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arachidoyl Ethanolamide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arachidoyl Ethanolamide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arachidoyl Ethanolamide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arachidoyl Ethanolamide GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Arachidoyl Ethanolamide 10V, Positive-QTOF	splash10-0a4i-0009000000-0cea20cb33145954ff24	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Arachidoyl Ethanolamide 20V, Positive-QTOF	splash10-0a4i-0009000000-ba4dfac16883da47a784	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Arachidoyl Ethanolamide 40V, Positive-QTOF	splash10-00y0-9001000000-a7e11411d0d0001813aa	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Arachidoyl Ethanolamide 40V, Positive-QTOF	splash10-00y0-9001000000-ceb0567ca089d4d2bb75	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachidoyl Ethanolamide 10V, Positive-QTOF	splash10-0a4i-6019000000-7d185f9388d4692cff4a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachidoyl Ethanolamide 20V, Positive-QTOF	splash10-03di-9011000000-6baf6037f0b533d6a23d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachidoyl Ethanolamide 40V, Positive-QTOF	splash10-052f-9000000000-ccb832561e102395a602	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachidoyl Ethanolamide 10V, Negative-QTOF	splash10-0udi-0009000000-abe14138b9acfdc767c1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachidoyl Ethanolamide 20V, Negative-QTOF	splash10-0udi-5149000000-233f8d15d0853f308da8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachidoyl Ethanolamide 40V, Negative-QTOF	splash10-052g-9030000000-6faf339ab42c6bf655f3	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

3015157

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3787294

PDB ID

Not Available

ChEBI ID

85253

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 Arachidoyl Ethanolamide (HMDB0248559)

MOL for HMDB0248559 (Arachidoyl Ethanolamide)

3D MOL for HMDB0248559 (Arachidoyl Ethanolamide)

3D SDF for HMDB0248559 (Arachidoyl Ethanolamide)

3D-SDF for HMDB0248559 (Arachidoyl Ethanolamide)

PDB for HMDB0248559 (Arachidoyl Ethanolamide)

3D PDB for HMDB0248559 (Arachidoyl Ethanolamide)

SMILES for HMDB0248559 (Arachidoyl Ethanolamide)

INCHI for HMDB0248559 (Arachidoyl Ethanolamide)

Structure for HMDB0248559 (Arachidoyl Ethanolamide)

3D Structure for HMDB0248559 (Arachidoyl Ethanolamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra