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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-16 03:44:27 UTC

Update Date

2022-03-07 03:17:53 UTC

HMDB ID

HMDB0062335

Secondary Accession Numbers

HMDB62335

Metabolite Identification

Common Name

N-Oleoyl GABA

Description

N-oleoyl gaba belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. Thus, N-oleoyl gaba is considered to be a fatty amide lipid molecule. N-oleoyl gaba is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652303161704442D          

 28 27  0  0  0  0            999 V2000
    2.2836    3.7934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    7.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    7.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    8.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  4  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END

HMDB0062335
     RDKit          3D
N-Oleoyl GABA
 67 66  0  0  0  0  0  0  0  0999 V2000
    8.8688   -0.6930   -0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7192   -1.6554   -0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2345   -1.6508    0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7690   -0.3863    1.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6287    0.3639    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8072    0.9200   -0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5974    1.6923   -0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3543    0.8474   -0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2675    1.6938   -1.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1828    1.9146   -0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093    1.3800    0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3653    0.5207    0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5376    1.3295    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8202    0.5120   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7025   -0.6306   -0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8985   -1.5030   -1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3572   -2.2957    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7585   -1.6718    1.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8978   -1.7091    2.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8501   -1.0510    1.5004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8711   -0.8855    0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9544    0.5318    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0126    0.7361   -1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3600    0.4375   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3373    0.3860   -1.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6103    0.2138    0.8393 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1172   -0.6337   -1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6424    0.3405   -0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599   -1.0920   -0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2477   -2.7014   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9897   -1.7361   -1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4353   -2.4549    0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0876   -2.0745    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6808    0.3053    1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5566   -0.6227    2.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7184   -0.2917    1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3870    1.1927    1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6053    1.7272   -0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1858    0.2563   -1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406    2.0006   -1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4713    2.6141   -0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5388    0.0710   -1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0829    0.3146   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3363    2.1778   -2.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4035    2.5706   -1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    0.8089    1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6027    2.1966    1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5175    0.0102    1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1432   -0.2434   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072    2.1907    0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772    1.6619   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6152    1.2308   -0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0804    0.2552    1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8151   -1.2657   -0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710   -0.2062   -1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7240   -0.8417   -1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6809   -2.1678   -2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2233   -2.9323   -0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5672   -3.1076    0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7932   -0.8946    2.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6447   -1.5323   -0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8639   -1.2296    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1723    1.2067    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9609    0.8273   -0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9348    1.7978   -1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7698    0.0502   -1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2930    0.8737    1.5462 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  2  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
 18 20  2  3
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 19 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 26 67  1  0
M  END


  Mrv1652303161704442D          

 28 27  0  0  0  0            999 V2000
    2.2836    3.7934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    7.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    7.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    8.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  4  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062335

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(O)=NCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)23-20-17-19-22(25)26/h9-10H,2-8,11-20H2,1H3,(H,23,24)(H,25,26)/b10-9-

> <INCHI_KEY>
NFYDTZXYPVTQHJ-KTKRTIGZSA-N

> <FORMULA>
C22H41NO3

> <MOLECULAR_WEIGHT>
367.574

> <EXACT_MASS>
367.308644184

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
46.750650364095215

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(9Z)-1-hydroxyoctadec-9-en-1-ylidene]amino}butanoic acid

> <ALOGPS_LOGP>
7.20

> <JCHEM_LOGP>
5.564324338147442

> <ALOGPS_LOGS>
-6.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.879763240000003

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.128624306872153

> <JCHEM_PKA_STRONGEST_BASIC>
6.852827885357378

> <JCHEM_POLAR_SURFACE_AREA>
69.89000000000001

> <JCHEM_REFRACTIVITY>
110.18179999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(9Z)-1-hydroxyoctadec-9-en-1-ylidene]amino}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062335
     RDKit          3D
N-Oleoyl GABA
 67 66  0  0  0  0  0  0  0  0999 V2000
    8.8688   -0.6930   -0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7192   -1.6554   -0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2345   -1.6508    0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7690   -0.3863    1.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6287    0.3639    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8072    0.9200   -0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5974    1.6923   -0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3543    0.8474   -0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2675    1.6938   -1.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1828    1.9146   -0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093    1.3800    0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3653    0.5207    0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5376    1.3295    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8202    0.5120   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7025   -0.6306   -0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8985   -1.5030   -1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3572   -2.2957    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7585   -1.6718    1.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8978   -1.7091    2.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8501   -1.0510    1.5004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8711   -0.8855    0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9544    0.5318    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0126    0.7361   -1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3600    0.4375   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3373    0.3860   -1.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6103    0.2138    0.8393 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1172   -0.6337   -1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6424    0.3405   -0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599   -1.0920   -0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2477   -2.7014   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9897   -1.7361   -1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4353   -2.4549    0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0876   -2.0745    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6808    0.3053    1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5566   -0.6227    2.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7184   -0.2917    1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3870    1.1927    1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6053    1.7272   -0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1858    0.2563   -1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406    2.0006   -1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4713    2.6141   -0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5388    0.0710   -1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0829    0.3146   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3363    2.1778   -2.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4035    2.5706   -1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    0.8089    1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6027    2.1966    1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5175    0.0102    1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1432   -0.2434   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072    2.1907    0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772    1.6619   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6152    1.2308   -0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0804    0.2552    1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8151   -1.2657   -0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710   -0.2062   -1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7240   -0.8417   -1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6809   -2.1678   -2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2233   -2.9323   -0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5672   -3.1076    0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7932   -0.8946    2.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6447   -1.5323   -0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8639   -1.2296    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1723    1.2067    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9609    0.8273   -0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9348    1.7978   -1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7698    0.0502   -1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2930    0.8737    1.5462 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  2  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
 18 20  2  3
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 19 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 26 67  1  0
M  END

HEADER    PROTEIN                                 16-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAR-17         0                                  
HETATM    1  H   UNK     0       4.263   7.081   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       5.596   6.311   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930   7.081   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.930   8.621   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.264   9.391   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.264  10.931   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.597  11.701   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.597  13.241   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.931  14.011   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.931  15.551   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       4.263   4.001   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      16.266   6.311   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      17.599   4.001   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      18.933   4.771   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.267   4.001   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.600   4.771   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.934   4.001   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      24.268   4.771   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      22.934   2.461   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
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                                                            
CONECT   11    2   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   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                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

COMPND    HMDB0062335
HETATM    1  C1  UNL     1       8.869  -0.693  -0.745  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.719  -1.655  -0.505  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.234  -1.651   0.900  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.769  -0.386   1.498  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.629   0.364   0.940  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.807   0.920  -0.405  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.597   1.692  -0.910  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.354   0.847  -0.987  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.267   1.694  -1.480  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.183   1.915  -0.773  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.909   1.380   0.544  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.365   0.521   0.478  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.538   1.330   0.039  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.820   0.512  -0.009  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.702  -0.631  -0.968  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.898  -1.503  -1.120  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.357  -2.296   0.028  1.00  0.00           C  
HETATM   18  C18 UNL     1      -4.759  -1.672   1.268  1.00  0.00           C  
HETATM   19  O1  UNL     1      -3.898  -1.709   2.420  1.00  0.00           O  
HETATM   20  N1  UNL     1      -5.850  -1.051   1.500  1.00  0.00           N  
HETATM   21  C19 UNL     1      -6.871  -0.885   0.512  1.00  0.00           C  
HETATM   22  C20 UNL     1      -6.954   0.532   0.025  1.00  0.00           C  
HETATM   23  C21 UNL     1      -8.013   0.736  -1.008  1.00  0.00           C  
HETATM   24  C22 UNL     1      -9.360   0.437  -0.484  1.00  0.00           C  
HETATM   25  O2  UNL     1     -10.337   0.386  -1.294  1.00  0.00           O  
HETATM   26  O3  UNL     1      -9.610   0.214   0.839  1.00  0.00           O  
HETATM   27  H1  UNL     1       9.117  -0.634  -1.820  1.00  0.00           H  
HETATM   28  H2  UNL     1       8.642   0.340  -0.410  1.00  0.00           H  
HETATM   29  H3  UNL     1       9.760  -1.092  -0.193  1.00  0.00           H  
HETATM   30  H4  UNL     1       8.248  -2.701  -0.593  1.00  0.00           H  
HETATM   31  H5  UNL     1       6.990  -1.736  -1.300  1.00  0.00           H  
HETATM   32  H6  UNL     1       6.435  -2.455   0.945  1.00  0.00           H  
HETATM   33  H7  UNL     1       8.088  -2.075   1.531  1.00  0.00           H  
HETATM   34  H8  UNL     1       7.681   0.305   1.597  1.00  0.00           H  
HETATM   35  H9  UNL     1       6.557  -0.623   2.596  1.00  0.00           H  
HETATM   36  H10 UNL     1       4.718  -0.292   1.042  1.00  0.00           H  
HETATM   37  H11 UNL     1       5.387   1.193   1.695  1.00  0.00           H  
HETATM   38  H12 UNL     1       6.605   1.727  -0.315  1.00  0.00           H  
HETATM   39  H13 UNL     1       6.186   0.256  -1.177  1.00  0.00           H  
HETATM   40  H14 UNL     1       4.841   2.001  -1.947  1.00  0.00           H  
HETATM   41  H15 UNL     1       4.471   2.614  -0.321  1.00  0.00           H  
HETATM   42  H16 UNL     1       3.539   0.071  -1.776  1.00  0.00           H  
HETATM   43  H17 UNL     1       3.083   0.315  -0.100  1.00  0.00           H  
HETATM   44  H18 UNL     1       2.336   2.178  -2.483  1.00  0.00           H  
HETATM   45  H19 UNL     1       0.403   2.571  -1.210  1.00  0.00           H  
HETATM   46  H20 UNL     1       1.660   0.809   1.064  1.00  0.00           H  
HETATM   47  H21 UNL     1       0.603   2.197   1.285  1.00  0.00           H  
HETATM   48  H22 UNL     1      -0.517   0.010   1.449  1.00  0.00           H  
HETATM   49  H23 UNL     1      -0.143  -0.243  -0.325  1.00  0.00           H  
HETATM   50  H24 UNL     1      -1.707   2.191   0.712  1.00  0.00           H  
HETATM   51  H25 UNL     1      -1.377   1.662  -1.009  1.00  0.00           H  
HETATM   52  H26 UNL     1      -3.615   1.231  -0.384  1.00  0.00           H  
HETATM   53  H27 UNL     1      -3.080   0.255   1.015  1.00  0.00           H  
HETATM   54  H28 UNL     1      -1.815  -1.266  -0.664  1.00  0.00           H  
HETATM   55  H29 UNL     1      -2.471  -0.206  -1.987  1.00  0.00           H  
HETATM   56  H30 UNL     1      -4.724  -0.842  -1.536  1.00  0.00           H  
HETATM   57  H31 UNL     1      -3.681  -2.168  -2.022  1.00  0.00           H  
HETATM   58  H32 UNL     1      -5.223  -2.932  -0.327  1.00  0.00           H  
HETATM   59  H33 UNL     1      -3.567  -3.108   0.251  1.00  0.00           H  
HETATM   60  H34 UNL     1      -3.793  -0.895   2.997  1.00  0.00           H  
HETATM   61  H35 UNL     1      -6.645  -1.532  -0.370  1.00  0.00           H  
HETATM   62  H36 UNL     1      -7.864  -1.230   0.895  1.00  0.00           H  
HETATM   63  H37 UNL     1      -7.172   1.207   0.895  1.00  0.00           H  
HETATM   64  H38 UNL     1      -5.961   0.827  -0.356  1.00  0.00           H  
HETATM   65  H39 UNL     1      -7.935   1.798  -1.370  1.00  0.00           H  
HETATM   66  H40 UNL     1      -7.770   0.050  -1.870  1.00  0.00           H  
HETATM   67  H41 UNL     1      -9.293   0.874   1.546  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6    7   38   39
CONECT    7    8   40   41
CONECT    8    9   42   43
CONECT    9   10   10   44
CONECT   10   11   45
CONECT   11   12   46   47
CONECT   12   13   48   49
CONECT   13   14   50   51
CONECT   14   15   52   53
CONECT   15   16   54   55
CONECT   16   17   56   57
CONECT   17   18   58   59
CONECT   18   19   20   20
CONECT   19   60
CONECT   20   21
CONECT   21   22   61   62
CONECT   22   23   63   64
CONECT   23   24   65   66
CONECT   24   25   25   26
CONECT   26   67
END

HMDB0062335
     RDKit          3D
N-Oleoyl GABA
 67 66  0  0  0  0  0  0  0  0999 V2000
    8.8688   -0.6930   -0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7192   -1.6554   -0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2345   -1.6508    0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7690   -0.3863    1.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6287    0.3639    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8072    0.9200   -0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5974    1.6923   -0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3543    0.8474   -0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2675    1.6938   -1.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1828    1.9146   -0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093    1.3800    0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3653    0.5207    0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5376    1.3295    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8202    0.5120   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7025   -0.6306   -0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8985   -1.5030   -1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3572   -2.2957    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7585   -1.6718    1.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8978   -1.7091    2.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8501   -1.0510    1.5004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8711   -0.8855    0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9544    0.5318    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0126    0.7361   -1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3600    0.4375   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3373    0.3860   -1.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6103    0.2138    0.8393 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1172   -0.6337   -1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6424    0.3405   -0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599   -1.0920   -0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2477   -2.7014   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9897   -1.7361   -1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4353   -2.4549    0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0876   -2.0745    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6808    0.3053    1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5566   -0.6227    2.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7184   -0.2917    1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3870    1.1927    1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6053    1.7272   -0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1858    0.2563   -1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406    2.0006   -1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4713    2.6141   -0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5388    0.0710   -1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0829    0.3146   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3363    2.1778   -2.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4035    2.5706   -1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    0.8089    1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6027    2.1966    1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5175    0.0102    1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1432   -0.2434   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072    2.1907    0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772    1.6619   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6152    1.2308   -0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0804    0.2552    1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8151   -1.2657   -0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710   -0.2062   -1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7240   -0.8417   -1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6809   -2.1678   -2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2233   -2.9323   -0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5672   -3.1076    0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7932   -0.8946    2.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6447   -1.5323   -0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8639   -1.2296    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1723    1.2067    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9609    0.8273   -0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9348    1.7978   -1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7698    0.0502   -1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2930    0.8737    1.5462 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
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 19 60  1  0
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 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 26 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₄₁NO₃

Average Molecular Weight

367.574

Monoisotopic Molecular Weight

367.308644184

IUPAC Name

4-{[(9Z)-1-hydroxyoctadec-9-en-1-ylidene]amino}butanoic acid

Traditional Name

4-{[(9Z)-1-hydroxyoctadec-9-en-1-ylidene]amino}butanoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(O)=NCCCC(O)=O

InChI Identifier

InChI=1S/C22H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)23-20-17-19-22(25)26/h9-10H,2-8,11-20H2,1H3,(H,23,24)(H,25,26)/b10-9-

InChI Key

NFYDTZXYPVTQHJ-KTKRTIGZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Gamma amino acids and derivatives

Alternative Parents

Substituents

Gamma amino acid or derivatives
Fatty amide
Fatty acyl
Straight chain fatty acid
N-acyl-amine
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

N-acyl amines (LMFA08020104 )

Ontology

Not Available

Not Available

Not Available

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	0.00015 g/l	ALOGPS
LogP	6.96	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	7.2	ALOGPS
logP	5.56	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	4.13	ChemAxon
pKa (Strongest Basic)	6.85	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	69.89 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	110.18 m³·mol⁻¹	ChemAxon
Polarizability	46.75 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	197.225	31661259
DarkChem	[M-H]-	195.445	31661259
DeepCCS	[M+H]+	207.082	30932474
DeepCCS	[M-H]-	204.724	30932474
DeepCCS	[M-2H]-	237.61	30932474
DeepCCS	[M+Na]+	213.175	30932474
AllCCS	[M+H]+	200.8	32859911
AllCCS	[M+H-H2O]+	198.5	32859911
AllCCS	[M+NH4]+	202.9	32859911
AllCCS	[M+Na]+	203.5	32859911
AllCCS	[M-H]-	196.1	32859911
AllCCS	[M+Na-2H]-	198.4	32859911
AllCCS	[M+HCOO]-	201.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Oleoyl GABA	[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(O)=NCCCC(O)=O	4157.3	Standard polar	33892256
N-Oleoyl GABA	[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(O)=NCCCC(O)=O	2737.2	Standard non polar	33892256
N-Oleoyl GABA	[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(O)=NCCCC(O)=O	2876.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Oleoyl GABA,1TMS,isomer #1	CCCCCCCC/C=C\CCCCCCCC(=NCCCC(=O)O)O[Si](C)(C)C	2944.6	Semi standard non polar	33892256
N-Oleoyl GABA,1TMS,isomer #2	CCCCCCCC/C=C\CCCCCCCC(O)=NCCCC(=O)O[Si](C)(C)C	2904.5	Semi standard non polar	33892256
N-Oleoyl GABA,2TMS,isomer #1	CCCCCCCC/C=C\CCCCCCCC(=NCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2911.5	Semi standard non polar	33892256
N-Oleoyl GABA,1TBDMS,isomer #1	CCCCCCCC/C=C\CCCCCCCC(=NCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3163.0	Semi standard non polar	33892256
N-Oleoyl GABA,1TBDMS,isomer #2	CCCCCCCC/C=C\CCCCCCCC(O)=NCCCC(=O)O[Si](C)(C)C(C)(C)C	3149.1	Semi standard non polar	33892256
N-Oleoyl GABA,2TBDMS,isomer #1	CCCCCCCC/C=C\CCCCCCCC(=NCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3355.7	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 - N-Oleoyl GABA GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fr6-8691000000-638906f2846e4630ac2c	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Oleoyl GABA GC-MS (2 TMS) - 70eV, Positive	splash10-006t-9723700000-b6bdefe85756798312a5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Oleoyl GABA GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Oleoyl GABA 10V, Positive-QTOF	splash10-0udi-4319000000-4a5a689ecd9fcc3094e4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Oleoyl GABA 20V, Positive-QTOF	splash10-0udr-9411000000-abce9859305efea86694	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Oleoyl GABA 40V, Positive-QTOF	splash10-0k9f-9310000000-73857d45cd659dffa028	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Oleoyl GABA 10V, Negative-QTOF	splash10-014i-0019000000-2bee9713172cbe117b92	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Oleoyl GABA 20V, Negative-QTOF	splash10-0gc1-2359000000-1f2a004f685be2096bf8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Oleoyl GABA 40V, Negative-QTOF	splash10-0006-9130000000-4f98aca91d71d4809d85	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Oleoyl GABA 10V, Negative-QTOF	splash10-014j-0009000000-cf1ee59f4ec60c6a03b2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Oleoyl GABA 20V, Negative-QTOF	splash10-014i-3249000000-a7e8e1e24c9cebba6336	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Oleoyl GABA 40V, Negative-QTOF	splash10-0fsi-9471000000-1cacc15590f53c25d76c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Oleoyl GABA 10V, Positive-QTOF	splash10-0gb9-4429000000-7fcf5a3632cdcaf0632c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Oleoyl GABA 20V, Positive-QTOF	splash10-0f8i-9432000000-52de59fe1b04b823053c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Oleoyl GABA 40V, Positive-QTOF	splash10-0fen-9500000000-90abe1bba3764f178e35	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16759340

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

Not Available

Showing metabocard for N-Oleoyl GABA (HMDB0062335)

MOL for HMDB0062335 (N-Oleoyl GABA)

3D MOL for HMDB0062335 (N-Oleoyl GABA)

3D SDF for HMDB0062335 (N-Oleoyl GABA)

3D-SDF for HMDB0062335 (N-Oleoyl GABA)

PDB for HMDB0062335 (N-Oleoyl GABA)

3D PDB for HMDB0062335 (N-Oleoyl GABA)

SMILES for HMDB0062335 (N-Oleoyl GABA)

INCHI for HMDB0062335 (N-Oleoyl GABA)

Structure for HMDB0062335 (N-Oleoyl GABA)

3D Structure for HMDB0062335 (N-Oleoyl GABA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra