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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:43:46 UTC

Update Date

2021-09-26 23:00:56 UTC

HMDB ID

HMDB0249837

Secondary Accession Numbers

None

Metabolite Identification

Common Name

gamma-Aminobutyric acid cetyl ester

Description

gamma-Aminobutyric acid cetyl ester, also known as γ-aminobutyrate cetyl ester or gaba cetyl ester, 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. Based on a literature review very few articles have been published on gamma-Aminobutyric acid cetyl ester. This compound has been identified in human blood as reported by (PMID: 31557052 ). Gamma-aminobutyric acid cetyl ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically gamma-Aminobutyric acid cetyl ester 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

HMDB0249837
     RDKit          3D
gamma-Aminobutyric acid cetyl ester
 64 63  0  0  0  0  0  0  0  0999 V2000
   -7.9802   -1.7650    2.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6993   -1.2670    2.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8741    0.1326    1.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5221    0.5786    0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6638    1.9343    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5756    2.6478   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9011    2.1937   -1.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1809    0.8756   -1.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259    0.9456   -0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3105   -0.2831   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423   -0.6890   -1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274    0.3552   -1.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4644    0.7292   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522   -0.3687   -0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161   -0.9557   -1.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260   -2.0829   -1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705   -1.6762   -0.2080 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9354   -0.7497   -0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0187   -0.1975   -1.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.3232    0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3453   -0.5322    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3042   -0.0645    1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0328   -0.8549    2.3441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8154   -1.1047    2.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1993   -2.7744    2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8567   -1.7356    3.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3570   -1.9124    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8677   -1.2264    2.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2068    0.8476    2.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6367    0.0721    0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8288    0.5551    1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2549   -0.2394    0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5463    1.8954   -0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1112    2.5799    1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8891    3.7290   -0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7503    2.8278    0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5169    2.3101   -2.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700    2.9518   -1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7901   -0.0181   -1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730    0.8576   -2.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675    1.8053   -0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1313    1.4925   -1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8380   -1.1398    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7588   -0.1598   -2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463   -1.2985   -2.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612   -2.8840   -0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5132   -2.4664   -2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7567   -0.8542    1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7315    0.7645    0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4601    0.0254   -0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4472   -1.6331   -0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3421   -0.2162    0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1646    1.0009    1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6797   -0.6635    3.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9408   -1.8495    2.0578 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
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 13 14  1  0
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  1 24  1  0
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 23 64  1  0
M  END

  Mrv1652309112108442D          

 23 22  0  0  0  0            999 V2000
    9.7086    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 N   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
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  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249837

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCOC(=O)CCCN

> <INCHI_IDENTIFIER>
InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-23-20(22)17-16-18-21/h2-19,21H2,1H3

> <INCHI_KEY>
FQZPXSRKCOWUEI-UHFFFAOYSA-N

> <FORMULA>
C20H41NO2

> <MOLECULAR_WEIGHT>
327.553

> <EXACT_MASS>
327.313729564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
44.237218728715064

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexadecyl 4-aminobutanoate

> <ALOGPS_LOGP>
7.24

> <JCHEM_LOGP>
6.182815435

> <ALOGPS_LOGS>
-6.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.189780532416773

> <JCHEM_POLAR_SURFACE_AREA>
52.32

> <JCHEM_REFRACTIVITY>
99.31249999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.85e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexadecyl 4-aminobutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249837
     RDKit          3D
gamma-Aminobutyric acid cetyl ester
 64 63  0  0  0  0  0  0  0  0999 V2000
   -7.9802   -1.7650    2.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6993   -1.2670    2.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8741    0.1326    1.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5221    0.5786    0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6638    1.9343    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5756    2.6478   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9011    2.1937   -1.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1809    0.8756   -1.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259    0.9456   -0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3105   -0.2831   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423   -0.6890   -1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274    0.3552   -1.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4644    0.7292   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522   -0.3687   -0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161   -0.9557   -1.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260   -2.0829   -1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705   -1.6762   -0.2080 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9354   -0.7497   -0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0187   -0.1975   -1.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.3232    0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3453   -0.5322    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3042   -0.0645    1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0328   -0.8549    2.3441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8154   -1.1047    2.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1993   -2.7744    2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8567   -1.7356    3.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3570   -1.9124    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8677   -1.2264    2.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2068    0.8476    2.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6367    0.0721    0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8288    0.5551    1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2549   -0.2394    0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5463    1.8954   -0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1112    2.5799    1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8891    3.7290   -0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7503    2.8278    0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5169    2.3101   -2.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7901   -0.0181   -1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730    0.8576   -2.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675    1.8053   -0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6877    1.0926    0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5588   -0.1166    0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9165   -1.1545    0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903   -1.5689   -1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1534   -1.0387   -2.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9226   -0.0028   -2.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0878    1.3081   -2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894    1.2789   -0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1313    1.4925   -1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101    0.0798    0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380   -1.1398    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7588   -0.1598   -2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463   -1.2985   -2.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612   -2.8840   -0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5132   -2.4664   -2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7567   -0.8542    1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7315    0.7645    0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4601    0.0254   -0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4472   -1.6331   -0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3421   -0.2162    0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1646    1.0009    1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6797   -0.6635    3.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9408   -1.8495    2.0578 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  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  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      18.123  12.003   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.456  12.773   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.124  12.773   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.457  12.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.791  12.773   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.125  12.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.458  12.773   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.792  12.003   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.126  12.773   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      31.459  12.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.793  12.773   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.127  12.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      35.460  12.773   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      36.794  12.003   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      38.128  12.773   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      39.462  12.003   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      40.795  12.773   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      40.795  14.313   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      42.129  12.003   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      43.463  12.773   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      44.796  12.003   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      46.130  12.773   0.000  0.00  0.00           N+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   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

COMPND    HMDB0249837
HETATM    1  C1  UNL     1      -7.980  -1.765   2.671  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.699  -1.267   2.060  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.874   0.133   1.520  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.522   0.579   0.904  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.664   1.934   0.368  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.576   2.648  -0.265  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.901   2.194  -1.479  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.181   0.876  -1.460  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.126   0.946  -0.386  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.311  -0.283  -0.232  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.542  -0.689  -1.454  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.427   0.355  -1.915  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.464   0.729  -0.917  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.352  -0.369  -0.450  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.116  -0.956  -1.615  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.026  -2.083  -1.154  1.00  0.00           C  
HETATM   17  O1  UNL     1       4.971  -1.676  -0.208  1.00  0.00           O  
HETATM   18  C17 UNL     1       5.935  -0.750  -0.434  1.00  0.00           C  
HETATM   19  O2  UNL     1       6.019  -0.198  -1.569  1.00  0.00           O  
HETATM   20  C18 UNL     1       6.941  -0.323   0.605  1.00  0.00           C  
HETATM   21  C19 UNL     1       8.345  -0.532   0.073  1.00  0.00           C  
HETATM   22  C20 UNL     1       9.304  -0.065   1.171  1.00  0.00           C  
HETATM   23  N1  UNL     1       9.033  -0.855   2.344  1.00  0.00           N  
HETATM   24  H1  UNL     1      -8.815  -1.105   2.367  1.00  0.00           H  
HETATM   25  H2  UNL     1      -8.199  -2.774   2.297  1.00  0.00           H  
HETATM   26  H3  UNL     1      -7.857  -1.736   3.776  1.00  0.00           H  
HETATM   27  H4  UNL     1      -6.357  -1.912   1.225  1.00  0.00           H  
HETATM   28  H5  UNL     1      -5.868  -1.226   2.821  1.00  0.00           H  
HETATM   29  H6  UNL     1      -7.207   0.848   2.268  1.00  0.00           H  
HETATM   30  H7  UNL     1      -7.637   0.072   0.717  1.00  0.00           H  
HETATM   31  H8  UNL     1      -4.829   0.555   1.795  1.00  0.00           H  
HETATM   32  H9  UNL     1      -5.255  -0.239   0.253  1.00  0.00           H  
HETATM   33  H10 UNL     1      -6.546   1.895  -0.359  1.00  0.00           H  
HETATM   34  H11 UNL     1      -6.111   2.580   1.196  1.00  0.00           H  
HETATM   35  H12 UNL     1      -4.889   3.729  -0.470  1.00  0.00           H  
HETATM   36  H13 UNL     1      -3.750   2.828   0.508  1.00  0.00           H  
HETATM   37  H14 UNL     1      -4.517   2.310  -2.417  1.00  0.00           H  
HETATM   38  H15 UNL     1      -3.070   2.952  -1.678  1.00  0.00           H  
HETATM   39  H16 UNL     1      -3.790  -0.018  -1.470  1.00  0.00           H  
HETATM   40  H17 UNL     1      -2.673   0.858  -2.492  1.00  0.00           H  
HETATM   41  H18 UNL     1      -1.467   1.805  -0.626  1.00  0.00           H  
HETATM   42  H19 UNL     1      -2.688   1.093   0.576  1.00  0.00           H  
HETATM   43  H20 UNL     1      -0.559  -0.117   0.565  1.00  0.00           H  
HETATM   44  H21 UNL     1      -1.917  -1.155   0.095  1.00  0.00           H  
HETATM   45  H22 UNL     1       0.090  -1.569  -1.129  1.00  0.00           H  
HETATM   46  H23 UNL     1      -1.153  -1.039  -2.278  1.00  0.00           H  
HETATM   47  H24 UNL     1       0.923  -0.003  -2.839  1.00  0.00           H  
HETATM   48  H25 UNL     1      -0.088   1.308  -2.220  1.00  0.00           H  
HETATM   49  H26 UNL     1       0.989   1.279  -0.070  1.00  0.00           H  
HETATM   50  H27 UNL     1       2.131   1.493  -1.409  1.00  0.00           H  
HETATM   51  H28 UNL     1       3.110   0.080   0.240  1.00  0.00           H  
HETATM   52  H29 UNL     1       1.838  -1.140   0.161  1.00  0.00           H  
HETATM   53  H30 UNL     1       3.759  -0.160  -2.032  1.00  0.00           H  
HETATM   54  H31 UNL     1       2.446  -1.298  -2.428  1.00  0.00           H  
HETATM   55  H32 UNL     1       3.361  -2.884  -0.783  1.00  0.00           H  
HETATM   56  H33 UNL     1       4.513  -2.466  -2.095  1.00  0.00           H  
HETATM   57  H34 UNL     1       6.757  -0.854   1.553  1.00  0.00           H  
HETATM   58  H35 UNL     1       6.731   0.764   0.784  1.00  0.00           H  
HETATM   59  H36 UNL     1       8.460   0.025  -0.858  1.00  0.00           H  
HETATM   60  H37 UNL     1       8.447  -1.633  -0.078  1.00  0.00           H  
HETATM   61  H38 UNL     1      10.342  -0.216   0.802  1.00  0.00           H  
HETATM   62  H39 UNL     1       9.165   1.001   1.387  1.00  0.00           H  
HETATM   63  H40 UNL     1       9.680  -0.664   3.113  1.00  0.00           H  
HETATM   64  H41 UNL     1       8.941  -1.850   2.058  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8   37   38
CONECT    8    9   39   40
CONECT    9   10   41   42
CONECT   10   11   43   44
CONECT   11   12   45   46
CONECT   12   13   47   48
CONECT   13   14   49   50
CONECT   14   15   51   52
CONECT   15   16   53   54
CONECT   16   17   55   56
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   21   57   58
CONECT   21   22   59   60
CONECT   22   23   61   62
CONECT   23   63   64
END

HMDB0249837
     RDKit          3D
gamma-Aminobutyric acid cetyl ester
 64 63  0  0  0  0  0  0  0  0999 V2000
   -7.9802   -1.7650    2.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6993   -1.2670    2.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8741    0.1326    1.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5221    0.5786    0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6638    1.9343    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5756    2.6478   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9011    2.1937   -1.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1809    0.8756   -1.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259    0.9456   -0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3105   -0.2831   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423   -0.6890   -1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274    0.3552   -1.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4644    0.7292   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522   -0.3687   -0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161   -0.9557   -1.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260   -2.0829   -1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705   -1.6762   -0.2080 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9354   -0.7497   -0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0187   -0.1975   -1.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.3232    0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3453   -0.5322    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3042   -0.0645    1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0328   -0.8549    2.3441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8154   -1.1047    2.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1993   -2.7744    2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8567   -1.7356    3.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3570   -1.9124    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8677   -1.2264    2.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2068    0.8476    2.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6367    0.0721    0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8288    0.5551    1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2549   -0.2394    0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5463    1.8954   -0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1112    2.5799    1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8891    3.7290   -0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7503    2.8278    0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5169    2.3101   -2.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700    2.9518   -1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7901   -0.0181   -1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730    0.8576   -2.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675    1.8053   -0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6877    1.0926    0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5588   -0.1166    0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9165   -1.1545    0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903   -1.5689   -1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1534   -1.0387   -2.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9226   -0.0028   -2.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0878    1.3081   -2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894    1.2789   -0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1313    1.4925   -1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101    0.0798    0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380   -1.1398    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7588   -0.1598   -2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463   -1.2985   -2.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612   -2.8840   -0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5132   -2.4664   -2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7567   -0.8542    1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7315    0.7645    0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4601    0.0254   -0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4472   -1.6331   -0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3421   -0.2162    0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1646    1.0009    1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6797   -0.6635    3.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9408   -1.8495    2.0578 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  2  0
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 23 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
g-Aminobutyrate cetyl ester	Generator
g-Aminobutyric acid cetyl ester	Generator
gamma-Aminobutyrate cetyl ester	Generator
Γ-aminobutyrate cetyl ester	Generator
Γ-aminobutyric acid cetyl ester	Generator
GABA cetyl ester	HMDB
gamma-Aminobutyric acid cetyl ester hydrochloride	HMDB
gamma-Aminobutyric acid cetyl ester	MeSH

Chemical Formula

C₂₀H₄₁NO₂

Average Molecular Weight

327.553

Monoisotopic Molecular Weight

327.313729564

IUPAC Name

hexadecyl 4-aminobutanoate

Traditional Name

hexadecyl 4-aminobutanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCOC(=O)CCCN

InChI Identifier

InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-23-20(22)17-16-18-21/h2-19,21H2,1H3

InChI Key

FQZPXSRKCOWUEI-UHFFFAOYSA-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 acid ester
Fatty acyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Amine
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Organic oxide
Primary aliphatic amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	7.24	ALOGPS
logP	6.18	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Basic)	10.19	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	52.32 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	99.31 m³·mol⁻¹	ChemAxon
Polarizability	44.24 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]+	184.675	30932474
DeepCCS	[M-H]-	182.125	30932474
DeepCCS	[M-2H]-	216.178	30932474
DeepCCS	[M+Na]+	192.468	30932474
AllCCS	[M+H]+	192.5	32859911
AllCCS	[M+H-H2O]+	190.0	32859911
AllCCS	[M+NH4]+	194.8	32859911
AllCCS	[M+Na]+	195.4	32859911
AllCCS	[M-H]-	190.6	32859911
AllCCS	[M+Na-2H]-	192.0	32859911
AllCCS	[M+HCOO]-	193.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
gamma-Aminobutyric acid cetyl ester	CCCCCCCCCCCCCCCCOC(=O)CCCN	2927.6	Standard polar	33892256
gamma-Aminobutyric acid cetyl ester	CCCCCCCCCCCCCCCCOC(=O)CCCN	2586.1	Standard non polar	33892256
gamma-Aminobutyric acid cetyl ester	CCCCCCCCCCCCCCCCOC(=O)CCCN	2449.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
gamma-Aminobutyric acid cetyl ester,1TMS,isomer #1	CCCCCCCCCCCCCCCCOC(=O)CCCN[Si](C)(C)C	2620.2	Semi standard non polar	33892256
gamma-Aminobutyric acid cetyl ester,1TMS,isomer #1	CCCCCCCCCCCCCCCCOC(=O)CCCN[Si](C)(C)C	2651.9	Standard non polar	33892256
gamma-Aminobutyric acid cetyl ester,1TMS,isomer #1	CCCCCCCCCCCCCCCCOC(=O)CCCN[Si](C)(C)C	2831.7	Standard polar	33892256
gamma-Aminobutyric acid cetyl ester,2TMS,isomer #1	CCCCCCCCCCCCCCCCOC(=O)CCCN([Si](C)(C)C)[Si](C)(C)C	2870.4	Semi standard non polar	33892256
gamma-Aminobutyric acid cetyl ester,2TMS,isomer #1	CCCCCCCCCCCCCCCCOC(=O)CCCN([Si](C)(C)C)[Si](C)(C)C	2799.7	Standard non polar	33892256
gamma-Aminobutyric acid cetyl ester,2TMS,isomer #1	CCCCCCCCCCCCCCCCOC(=O)CCCN([Si](C)(C)C)[Si](C)(C)C	2760.7	Standard polar	33892256
gamma-Aminobutyric acid cetyl ester,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCOC(=O)CCCN[Si](C)(C)C(C)(C)C	2863.8	Semi standard non polar	33892256
gamma-Aminobutyric acid cetyl ester,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCOC(=O)CCCN[Si](C)(C)C(C)(C)C	2844.2	Standard non polar	33892256
gamma-Aminobutyric acid cetyl ester,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCOC(=O)CCCN[Si](C)(C)C(C)(C)C	2915.8	Standard polar	33892256
gamma-Aminobutyric acid cetyl ester,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCOC(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3306.6	Semi standard non polar	33892256
gamma-Aminobutyric acid cetyl ester,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCOC(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3071.9	Standard non polar	33892256
gamma-Aminobutyric acid cetyl ester,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCOC(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2961.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Aminobutyric acid cetyl ester GC-MS (Non-derivatized) - 70eV, Positive	splash10-0540-9230000000-bfdc62a71532a51269bc	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Aminobutyric acid cetyl ester 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 - gamma-Aminobutyric acid cetyl ester 10V, Positive-QTOF	splash10-004i-7219000000-49ae7e8b64127d2b57bd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Aminobutyric acid cetyl ester 20V, Positive-QTOF	splash10-002u-9202000000-a203d1318ab316016cb6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Aminobutyric acid cetyl ester 40V, Positive-QTOF	splash10-0a4u-9000000000-b1f4271d0cfc65cc468d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Aminobutyric acid cetyl ester 10V, Negative-QTOF	splash10-0fb9-3629000000-7b4f34abd84c9c73b454	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Aminobutyric acid cetyl ester 20V, Negative-QTOF	splash10-0ugi-9825000000-e0288a7268f72d2c1968	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Aminobutyric acid cetyl ester 40V, Negative-QTOF	splash10-001i-9100000000-b5a4e8bd7668d28bc5c9	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

33819

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

36853

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 gamma-Aminobutyric acid cetyl ester (HMDB0249837)

MOL for HMDB0249837 (gamma-Aminobutyric acid cetyl ester)

3D MOL for HMDB0249837 (gamma-Aminobutyric acid cetyl ester)

3D SDF for HMDB0249837 (gamma-Aminobutyric acid cetyl ester)

3D-SDF for HMDB0249837 (gamma-Aminobutyric acid cetyl ester)

PDB for HMDB0249837 (gamma-Aminobutyric acid cetyl ester)

3D PDB for HMDB0249837 (gamma-Aminobutyric acid cetyl ester)

SMILES for HMDB0249837 (gamma-Aminobutyric acid cetyl ester)

INCHI for HMDB0249837 (gamma-Aminobutyric acid cetyl ester)

Structure for HMDB0249837 (gamma-Aminobutyric acid cetyl ester)

3D Structure for HMDB0249837 (gamma-Aminobutyric acid cetyl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra