Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-16 03:44:50 UTC

Update Date

2022-03-07 03:17:53 UTC

HMDB ID

HMDB0062341

Secondary Accession Numbers

HMDB62341

Metabolite Identification

Common Name

N-Stearoyl GABA

Description

N-stearoyl gaba, also known as gaba-steatamide, 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-stearoyl gaba is considered to be a fatty amide lipid molecule. N-stearoyl 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          

 26 25  0  0  0  0            999 V2000
    7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    4.1763    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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 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
 18 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END

HMDB0062341
     RDKit          3D
N-Stearoyl GABA
 69 68  0  0  0  0  0  0  0  0999 V2000
   -8.9597   -1.5599   -1.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6909   -0.5418   -0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9789    0.7130   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7660    0.6634    0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6721   -0.1522   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4838   -0.0418    0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3444   -0.8596    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1518   -0.8008    1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038    0.6192    1.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992    0.7638    2.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969   -0.0109    1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1043    0.4747    0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993   -0.3066   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4875   -0.1551    0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830   -0.9388    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333   -0.5122   -1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5524    0.9049   -1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7003    1.2804   -0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184    2.6017   -0.3828 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2943    0.4046    0.3142 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4243    0.7805    1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6403    0.8528    0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8253   -0.5141   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9951   -0.5521   -1.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7051    0.4546   -1.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -1.7724   -1.9181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6645   -2.4813   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1293   -1.1376   -2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6548   -1.9902   -2.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1175   -0.9610    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6134   -0.2457   -1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6796    1.1781   -1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6679    1.4826    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3810    1.7233    0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0289    0.3412    1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3939    0.2163   -1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8699   -1.2447   -0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2561    1.0301    0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7706   -0.4035    1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6114   -1.9138    0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0177   -0.4691   -0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3363   -1.4507    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4175   -1.1588    2.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4883    1.2722    1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    1.0368    0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201    1.8283    2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7384    0.4201    3.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976    0.1468    2.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5656   -1.0855    1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3450    1.5632    0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6949    0.4088   -0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5304   -0.0860   -1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9823   -1.3893   -0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728    0.9002    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2549   -0.5773    1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4268   -2.0245    0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4787   -0.8640    1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929   -0.7629   -1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0330   -1.1436   -1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923    1.0593   -2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974    1.5866   -1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    3.3171   -0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2478    1.7492    1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5922   -0.0387    1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5266    1.2420    0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3713    1.6116   -0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9206   -0.7584   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9621   -1.2238    0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7723   -2.4987   -1.4037 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
 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
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 19 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 26 69  1  0
M  END


  Mrv1652303161704442D          

 26 25  0  0  0  0            999 V2000
    7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    4.1763    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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 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
 18 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062341

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(O)=NCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H43NO3/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/h2-20H2,1H3,(H,23,24)(H,25,26)

> <INCHI_KEY>
CCGXSETVBNBVKJ-UHFFFAOYSA-N

> <FORMULA>
C22H43NO3

> <MOLECULAR_WEIGHT>
369.59

> <EXACT_MASS>
369.324294249

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
48.22372994337665

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1-hydroxyoctadecylidene)amino]butanoic acid

> <ALOGPS_LOGP>
7.57

> <JCHEM_LOGP>
5.943565969390186

> <ALOGPS_LOGS>
-6.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.86637048253061

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.122781248195901

> <JCHEM_PKA_STRONGEST_BASIC>
6.831934414060532

> <JCHEM_POLAR_SURFACE_AREA>
69.89000000000001

> <JCHEM_REFRACTIVITY>
109.06519999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1-hydroxyoctadecylidene)amino]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062341
     RDKit          3D
N-Stearoyl GABA
 69 68  0  0  0  0  0  0  0  0999 V2000
   -8.9597   -1.5599   -1.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6909   -0.5418   -0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9789    0.7130   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7660    0.6634    0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6721   -0.1522   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4838   -0.0418    0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3444   -0.8596    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1518   -0.8008    1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038    0.6192    1.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992    0.7638    2.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969   -0.0109    1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1043    0.4747    0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993   -0.3066   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4875   -0.1551    0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830   -0.9388    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333   -0.5122   -1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5524    0.9049   -1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7003    1.2804   -0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184    2.6017   -0.3828 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2943    0.4046    0.3142 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4243    0.7805    1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6403    0.8528    0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8253   -0.5141   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9951   -0.5521   -1.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7051    0.4546   -1.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -1.7724   -1.9181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6645   -2.4813   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1293   -1.1376   -2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6548   -1.9902   -2.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1175   -0.9610    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6134   -0.2457   -1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6796    1.1781   -1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6679    1.4826    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3810    1.7233    0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0289    0.3412    1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3939    0.2163   -1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8699   -1.2447   -0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2561    1.0301    0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7706   -0.4035    1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6114   -1.9138    0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0177   -0.4691   -0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3363   -1.4507    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4175   -1.1588    2.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4883    1.2722    1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    1.0368    0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201    1.8283    2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7384    0.4201    3.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976    0.1468    2.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5656   -1.0855    1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3450    1.5632    0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6949    0.4088   -0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5304   -0.0860   -1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9823   -1.3893   -0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728    0.9002    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2549   -0.5773    1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4268   -2.0245    0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4787   -0.8640    1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929   -0.7629   -1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0330   -1.1436   -1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923    1.0593   -2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974    1.5866   -1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    3.3171   -0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2478    1.7492    1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5922   -0.0387    1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5266    1.2420    0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3713    1.6116   -0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9206   -0.7584   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9621   -1.2238    0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7723   -2.4987   -1.4037 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
 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
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 19 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 26 69  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  C   UNK     0      13.503   9.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.836  10.106   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.840  10.106   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      36.175  10.106   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      36.175  11.646   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      37.509   9.336   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      38.843  10.106   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      40.176   9.336   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      41.510  10.106   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      42.844   9.336   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      44.177  10.106   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      42.844   7.796   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   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

COMPND    HMDB0062341
HETATM    1  C1  UNL     1      -8.960  -1.560  -1.566  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.691  -0.542  -0.772  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.979   0.713  -0.448  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.766   0.663   0.389  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.672  -0.152  -0.190  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.484  -0.042   0.793  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.344  -0.860   0.241  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.152  -0.801   1.159  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.704   0.619   1.296  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.499   0.764   2.203  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.297  -0.011   1.705  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.104   0.475   0.340  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.299  -0.307  -0.147  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.487  -0.155   0.766  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.683  -0.939   0.265  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.133  -0.512  -1.085  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.552   0.905  -1.231  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.700   1.280  -0.390  1.00  0.00           C  
HETATM   19  O1  UNL     1       6.118   2.602  -0.383  1.00  0.00           O  
HETATM   20  N1  UNL     1       6.294   0.405   0.314  1.00  0.00           N  
HETATM   21  C19 UNL     1       7.424   0.780   1.141  1.00  0.00           C  
HETATM   22  C20 UNL     1       8.640   0.853   0.227  1.00  0.00           C  
HETATM   23  C21 UNL     1       8.825  -0.514  -0.381  1.00  0.00           C  
HETATM   24  C22 UNL     1       9.995  -0.552  -1.297  1.00  0.00           C  
HETATM   25  O2  UNL     1      10.705   0.455  -1.501  1.00  0.00           O  
HETATM   26  O3  UNL     1      10.262  -1.772  -1.918  1.00  0.00           O  
HETATM   27  H1  UNL     1      -8.665  -2.481  -1.001  1.00  0.00           H  
HETATM   28  H2  UNL     1      -8.129  -1.138  -2.162  1.00  0.00           H  
HETATM   29  H3  UNL     1      -9.655  -1.990  -2.365  1.00  0.00           H  
HETATM   30  H4  UNL     1     -10.117  -0.961   0.177  1.00  0.00           H  
HETATM   31  H5  UNL     1     -10.613  -0.246  -1.364  1.00  0.00           H  
HETATM   32  H6  UNL     1      -8.680   1.178  -1.437  1.00  0.00           H  
HETATM   33  H7  UNL     1      -9.668   1.483   0.018  1.00  0.00           H  
HETATM   34  H8  UNL     1      -7.381   1.723   0.496  1.00  0.00           H  
HETATM   35  H9  UNL     1      -8.029   0.341   1.430  1.00  0.00           H  
HETATM   36  H10 UNL     1      -6.394   0.216  -1.180  1.00  0.00           H  
HETATM   37  H11 UNL     1      -6.870  -1.245  -0.215  1.00  0.00           H  
HETATM   38  H12 UNL     1      -5.256   1.030   0.818  1.00  0.00           H  
HETATM   39  H13 UNL     1      -5.771  -0.403   1.779  1.00  0.00           H  
HETATM   40  H14 UNL     1      -4.611  -1.914   0.100  1.00  0.00           H  
HETATM   41  H15 UNL     1      -4.018  -0.469  -0.765  1.00  0.00           H  
HETATM   42  H16 UNL     1      -2.336  -1.451   0.800  1.00  0.00           H  
HETATM   43  H17 UNL     1      -3.418  -1.159   2.177  1.00  0.00           H  
HETATM   44  H18 UNL     1      -3.488   1.272   1.754  1.00  0.00           H  
HETATM   45  H19 UNL     1      -2.501   1.037   0.303  1.00  0.00           H  
HETATM   46  H20 UNL     1      -1.220   1.828   2.209  1.00  0.00           H  
HETATM   47  H21 UNL     1      -1.738   0.420   3.216  1.00  0.00           H  
HETATM   48  H22 UNL     1       0.498   0.147   2.458  1.00  0.00           H  
HETATM   49  H23 UNL     1      -0.566  -1.085   1.733  1.00  0.00           H  
HETATM   50  H24 UNL     1       0.345   1.563   0.444  1.00  0.00           H  
HETATM   51  H25 UNL     1      -0.695   0.409  -0.399  1.00  0.00           H  
HETATM   52  H26 UNL     1       1.530  -0.086  -1.194  1.00  0.00           H  
HETATM   53  H27 UNL     1       0.982  -1.389  -0.128  1.00  0.00           H  
HETATM   54  H28 UNL     1       2.773   0.900   0.914  1.00  0.00           H  
HETATM   55  H29 UNL     1       2.255  -0.577   1.765  1.00  0.00           H  
HETATM   56  H30 UNL     1       3.427  -2.025   0.197  1.00  0.00           H  
HETATM   57  H31 UNL     1       4.479  -0.864   1.011  1.00  0.00           H  
HETATM   58  H32 UNL     1       3.393  -0.763  -1.883  1.00  0.00           H  
HETATM   59  H33 UNL     1       5.033  -1.144  -1.349  1.00  0.00           H  
HETATM   60  H34 UNL     1       4.892   1.059  -2.295  1.00  0.00           H  
HETATM   61  H35 UNL     1       3.697   1.587  -1.016  1.00  0.00           H  
HETATM   62  H36 UNL     1       5.444   3.317  -0.109  1.00  0.00           H  
HETATM   63  H37 UNL     1       7.248   1.749   1.652  1.00  0.00           H  
HETATM   64  H38 UNL     1       7.592  -0.039   1.868  1.00  0.00           H  
HETATM   65  H39 UNL     1       9.527   1.242   0.732  1.00  0.00           H  
HETATM   66  H40 UNL     1       8.371   1.612  -0.559  1.00  0.00           H  
HETATM   67  H41 UNL     1       7.921  -0.758  -0.957  1.00  0.00           H  
HETATM   68  H42 UNL     1       8.962  -1.224   0.466  1.00  0.00           H  
HETATM   69  H43 UNL     1      10.772  -2.499  -1.404  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   44   45
CONECT   10   11   46   47
CONECT   11   12   48   49
CONECT   12   13   50   51
CONECT   13   14   52   53
CONECT   14   15   54   55
CONECT   15   16   56   57
CONECT   16   17   58   59
CONECT   17   18   60   61
CONECT   18   19   20   20
CONECT   19   62
CONECT   20   21
CONECT   21   22   63   64
CONECT   22   23   65   66
CONECT   23   24   67   68
CONECT   24   25   25   26
CONECT   26   69
END

HMDB0062341
     RDKit          3D
N-Stearoyl GABA
 69 68  0  0  0  0  0  0  0  0999 V2000
   -8.9597   -1.5599   -1.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6909   -0.5418   -0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9789    0.7130   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7660    0.6634    0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6721   -0.1522   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4838   -0.0418    0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3444   -0.8596    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1518   -0.8008    1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038    0.6192    1.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992    0.7638    2.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969   -0.0109    1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1043    0.4747    0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993   -0.3066   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4875   -0.1551    0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830   -0.9388    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333   -0.5122   -1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5524    0.9049   -1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7003    1.2804   -0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184    2.6017   -0.3828 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2943    0.4046    0.3142 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4243    0.7805    1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6403    0.8528    0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8253   -0.5141   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9951   -0.5521   -1.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7051    0.4546   -1.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -1.7724   -1.9181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6645   -2.4813   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1293   -1.1376   -2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6548   -1.9902   -2.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1175   -0.9610    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6134   -0.2457   -1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6796    1.1781   -1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6679    1.4826    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3810    1.7233    0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0289    0.3412    1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3939    0.2163   -1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8699   -1.2447   -0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2561    1.0301    0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7706   -0.4035    1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6114   -1.9138    0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0177   -0.4691   -0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3363   -1.4507    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4175   -1.1588    2.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4883    1.2722    1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    1.0368    0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201    1.8283    2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7384    0.4201    3.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976    0.1468    2.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5656   -1.0855    1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3450    1.5632    0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6949    0.4088   -0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5304   -0.0860   -1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9823   -1.3893   -0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728    0.9002    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2549   -0.5773    1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4268   -2.0245    0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4787   -0.8640    1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929   -0.7629   -1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0330   -1.1436   -1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923    1.0593   -2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974    1.5866   -1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    3.3171   -0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2478    1.7492    1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5922   -0.0387    1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5266    1.2420    0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3713    1.6116   -0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9206   -0.7584   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9621   -1.2238    0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7723   -2.4987   -1.4037 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
 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
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 19 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 26 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
GABA-steatamide	MeSH

Chemical Formula

C₂₂H₄₃NO₃

Average Molecular Weight

369.59

Monoisotopic Molecular Weight

369.324294249

IUPAC Name

4-[(1-hydroxyoctadecylidene)amino]butanoic acid

Traditional Name

4-[(1-hydroxyoctadecylidene)amino]butanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(O)=NCCCC(O)=O

InChI Identifier

InChI=1S/C22H43NO3/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/h2-20H2,1H3,(H,23,24)(H,25,26)

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

N-acyl amines (LMFA08020106 )

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	0.00016 g/l	ALOGPS
LogP	7.30	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	7.57	ALOGPS
logP	5.94	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	4.12	ChemAxon
pKa (Strongest Basic)	6.83	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	20	ChemAxon
Refractivity	109.07 m³·mol⁻¹	ChemAxon
Polarizability	48.22 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
DarkChem	[M+H]+	196.022	31661259
DarkChem	[M-H]-	195.663	31661259
DeepCCS	[M+H]+	194.477	30932474
DeepCCS	[M-H]-	191.926	30932474
DeepCCS	[M-2H]-	225.129	30932474
DeepCCS	[M+Na]+	201.127	30932474
AllCCS	[M+H]+	204.1	32859911
AllCCS	[M+H-H2O]+	201.9	32859911
AllCCS	[M+NH4]+	206.2	32859911
AllCCS	[M+Na]+	206.8	32859911
AllCCS	[M-H]-	198.4	32859911
AllCCS	[M+Na-2H]-	200.3	32859911
AllCCS	[M+HCOO]-	202.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Stearoyl GABA	CCCCCCCCCCCCCCCCCC(O)=NCCCC(O)=O	4043.6	Standard polar	33892256
N-Stearoyl GABA	CCCCCCCCCCCCCCCCCC(O)=NCCCC(O)=O	2787.5	Standard non polar	33892256
N-Stearoyl GABA	CCCCCCCCCCCCCCCCCC(O)=NCCCC(O)=O	2875.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Stearoyl GABA,1TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=NCCCC(=O)O)O[Si](C)(C)C	2979.5	Semi standard non polar	33892256
N-Stearoyl GABA,1TMS,isomer #2	CCCCCCCCCCCCCCCCCC(O)=NCCCC(=O)O[Si](C)(C)C	2975.5	Semi standard non polar	33892256
N-Stearoyl GABA,2TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=NCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2984.0	Semi standard non polar	33892256
N-Stearoyl GABA,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=NCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3220.2	Semi standard non polar	33892256
N-Stearoyl GABA,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCC(O)=NCCCC(=O)O[Si](C)(C)C(C)(C)C	3215.0	Semi standard non polar	33892256
N-Stearoyl GABA,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=NCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3469.2	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 - N-Stearoyl GABA GC-MS (Non-derivatized) - 70eV, Positive	splash10-000e-7690000000-d562dcd10b42b1bb1550	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Stearoyl GABA GC-MS (2 TMS) - 70eV, Positive	splash10-006t-9824600000-8b039802c8217b72d1cd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Stearoyl 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-Stearoyl GABA 10V, Positive-QTOF	splash10-0udi-3319000000-5ca4506cda7714294bd2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Stearoyl GABA 20V, Positive-QTOF	splash10-0zgr-9411000000-8609b601d09f04b4b5ee	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Stearoyl GABA 40V, Positive-QTOF	splash10-0k96-9300000000-6746f29c1b1376b24923	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Stearoyl GABA 10V, Negative-QTOF	splash10-014i-0019000000-3e4676239f1870e820ee	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Stearoyl GABA 20V, Negative-QTOF	splash10-0uyi-2359000000-4556f82cbb70b0aaa5b1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Stearoyl GABA 40V, Negative-QTOF	splash10-0006-9130000000-1b9c9338bc72d4871d4f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Stearoyl GABA 10V, Positive-QTOF	splash10-0fk9-2319000000-714128e883ef6c80f6b6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Stearoyl GABA 20V, Positive-QTOF	splash10-0uei-9312000000-f56098a4232d1578c8be	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Stearoyl GABA 40V, Positive-QTOF	splash10-0a4l-9200000000-11cfe9ef49d087a94537	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Stearoyl GABA 10V, Negative-QTOF	splash10-0gb9-0009000000-e3467f8e4d42205a9f98	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Stearoyl GABA 20V, Negative-QTOF	splash10-0gb9-4429000000-a4dc9a735ec524d9ce1a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Stearoyl GABA 40V, Negative-QTOF	splash10-0fsi-9440000000-0877cd4909c0a28a5171	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

162685

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-Stearoyl GABA (HMDB0062341)

MOL for HMDB0062341 (N-Stearoyl GABA)

3D MOL for HMDB0062341 (N-Stearoyl GABA)

3D SDF for HMDB0062341 (N-Stearoyl GABA)

3D-SDF for HMDB0062341 (N-Stearoyl GABA)

PDB for HMDB0062341 (N-Stearoyl GABA)

3D PDB for HMDB0062341 (N-Stearoyl GABA)

SMILES for HMDB0062341 (N-Stearoyl GABA)

INCHI for HMDB0062341 (N-Stearoyl GABA)

Structure for HMDB0062341 (N-Stearoyl GABA)

3D Structure for HMDB0062341 (N-Stearoyl GABA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra