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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:47:22 UTC

Update Date

2022-03-07 02:53:13 UTC

HMDB ID

HMDB0032033

Secondary Accession Numbers

HMDB32033

Metabolite Identification

Common Name

2,4,12-Octadecatrienoic acid isobutylamide

Description

2,4,12-Octadecatrienoic acid isobutylamide belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. Based on a literature review a small amount of articles have been published on 2,4,12-Octadecatrienoic acid isobutylamide.

Structure

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

HMDB0032033
     RDKit          3D
2,4,12-Octadecatrienoic acid isobutylamide
 63 62  0  0  0  0  0  0  0  0999 V2000
   -8.6013    1.8432   -0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3197    2.2685    0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3531    1.1256    0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9144    0.0589    1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8346   -1.0190    1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6179   -0.4704    1.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4163   -0.4260    1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602   -0.9695    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1304   -2.0805    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280   -2.6099   -1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405   -1.6069   -2.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1161   -1.0376   -1.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103   -2.1098   -1.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023   -1.5073   -1.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3321   -0.2129   -1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282    0.3205   -0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108    1.6008   -0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0337    2.2263    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0520    3.4621    0.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2179    1.4922    0.3437 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4535    2.1382    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5391    1.0924    0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0505    0.0867    1.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8033    0.3567   -0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0890    0.9779   -0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3186    2.6983   -0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5117    1.6552   -1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4790    2.8623    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8083    2.9602   -0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4450    1.5837    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0086    0.6853   -0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7880   -0.3943    0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1125    0.4259    2.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7850   -1.5287    0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2333   -1.7708    2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7437   -0.0403    2.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5828    0.0263    1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066   -0.1723   -0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0577   -1.4014   -0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913   -1.7339    0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4914   -2.9055    0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8919   -3.0263   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772   -3.5077   -1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190   -2.1233   -3.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1735   -0.7938   -2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048   -0.4798   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193   -0.3195   -2.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692   -2.5496   -2.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646   -2.9238   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874   -2.1154   -1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4921    0.4525   -1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4644   -0.3451   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9108    2.2207   -0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1985    0.4624    0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2202    2.5872    1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7486    2.8882    0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4566    1.5711    1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9511    0.1659    2.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4962    0.3798    2.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3493   -0.9553    1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2533   -0.5956   -0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6431    0.9740   -1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8931    0.0836   -0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  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  2  0
 15 16  1  0
 16 17  2  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
 22 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
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 23 60  1  0
 24 61  1  0
 24 62  1  0
 24 63  1  0
M  END


  Mrv0541 04041301032D          

 24 23  0  0  0  0            999 V2000
   -6.2130    3.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4985    3.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7840    3.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0696    3.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3551    3.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6406    3.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9262    3.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2117    3.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4972    3.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2173    3.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9317    3.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462    3.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3607    3.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751    3.8844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3607    2.6469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7896    3.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5041    3.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2186    3.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5041    4.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2130    2.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4986    2.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7841    2.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0696    2.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3551    2.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032033

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/CCCCCC\C=C\C=C\C(=O)NCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h8-9,16-19,21H,4-7,10-15,20H2,1-3H3,(H,23,24)/b9-8-,17-16+,19-18+

> <INCHI_KEY>
PCWWIOUZYOPZHT-VBUSEHTESA-N

> <FORMULA>
C22H39NO

> <MOLECULAR_WEIGHT>
333.5512

> <EXACT_MASS>
333.303164875

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
44.87723513789945

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,12Z)-N-(2-methylpropyl)octadeca-2,4,12-trienamide

> <ALOGPS_LOGP>
7.37

> <JCHEM_LOGP>
7.0807369120000025

> <ALOGPS_LOGS>
-6.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.349871708903887

> <JCHEM_PKA_STRONGEST_BASIC>
2.2456185447555

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
110.0752

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.39e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,12Z)-N-(2-methylpropyl)octadeca-2,4,12-trienamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032033
     RDKit          3D
2,4,12-Octadecatrienoic acid isobutylamide
 63 62  0  0  0  0  0  0  0  0999 V2000
   -8.6013    1.8432   -0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3197    2.2685    0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3531    1.1256    0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9144    0.0589    1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8346   -1.0190    1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6179   -0.4704    1.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4163   -0.4260    1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602   -0.9695    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1304   -2.0805    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280   -2.6099   -1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405   -1.6069   -2.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1161   -1.0376   -1.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103   -2.1098   -1.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023   -1.5073   -1.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3321   -0.2129   -1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282    0.3205   -0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108    1.6008   -0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0337    2.2263    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0520    3.4621    0.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2179    1.4922    0.3437 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4535    2.1382    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5391    1.0924    0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0505    0.0867    1.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8033    0.3567   -0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0890    0.9779   -0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3186    2.6983   -0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5117    1.6552   -1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4790    2.8623    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8083    2.9602   -0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4450    1.5837    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0086    0.6853   -0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7880   -0.3943    0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1125    0.4259    2.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7850   -1.5287    0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2333   -1.7708    2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7437   -0.0403    2.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5828    0.0263    1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066   -0.1723   -0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0577   -1.4014   -0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913   -1.7339    0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4914   -2.9055    0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8919   -3.0263   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772   -3.5077   -1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190   -2.1233   -3.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1735   -0.7938   -2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048   -0.4798   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193   -0.3195   -2.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692   -2.5496   -2.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646   -2.9238   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874   -2.1154   -1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4921    0.4525   -1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4644   -0.3451   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9108    2.2207   -0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1985    0.4624    0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2202    2.5872    1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7486    2.8882    0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4566    1.5711    1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9511    0.1659    2.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4962    0.3798    2.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3493   -0.9553    1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2533   -0.5956   -0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6431    0.9740   -1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8931    0.0836   -0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  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  2  0
 15 16  1  0
 16 17  2  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
 22 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 24 62  1  0
 24 63  1  0
M  END

HEADER    PROTEIN                                 04-APR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-APR-13         0                                  
HETATM    1  C   UNK     0     -11.598   6.481   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.264   7.251   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.930   6.481   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.597   7.251   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.263   6.481   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.929   7.251   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.596   6.481   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.262   7.251   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.928   6.481   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.406   7.251   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.739   6.481   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.073   7.251   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.407   6.481   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       5.740   7.251   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       4.407   4.941   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.074   6.481   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.408   7.251   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.741   6.481   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.408   8.791   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -11.598   4.941   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.264   4.171   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.930   4.941   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.597   4.171   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.263   4.941   0.000  0.00  0.00           C+0
CONECT    1    2   20                                                       
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   15                                                  
CONECT   14   13   16                                                       
CONECT   15   13                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    1   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0032033
HETATM    1  C1  UNL     1      -8.601   1.843  -0.550  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.320   2.268   0.092  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.353   1.126   0.315  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.914   0.059   1.200  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.835  -1.019   1.332  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.618  -0.470   1.920  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.416  -0.426   1.392  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.160  -0.970   0.047  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.130  -2.080   0.089  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.928  -2.610  -1.303  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.440  -1.607  -2.282  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.116  -1.038  -1.822  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.910  -2.110  -1.696  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.202  -1.507  -1.241  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.332  -0.213  -1.008  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.628   0.320  -0.563  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.811   1.601  -0.317  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.034   2.226   0.122  1.00  0.00           C  
HETATM   19  O1  UNL     1       5.052   3.462   0.314  1.00  0.00           O  
HETATM   20  N1  UNL     1       6.218   1.492   0.344  1.00  0.00           N  
HETATM   21  C19 UNL     1       7.454   2.138   0.789  1.00  0.00           C  
HETATM   22  C20 UNL     1       8.539   1.092   0.936  1.00  0.00           C  
HETATM   23  C21 UNL     1       8.050   0.087   1.971  1.00  0.00           C  
HETATM   24  C22 UNL     1       8.803   0.357  -0.336  1.00  0.00           C  
HETATM   25  H1  UNL     1      -9.089   0.978  -0.061  1.00  0.00           H  
HETATM   26  H2  UNL     1      -9.319   2.698  -0.442  1.00  0.00           H  
HETATM   27  H3  UNL     1      -8.512   1.655  -1.631  1.00  0.00           H  
HETATM   28  H4  UNL     1      -7.479   2.862   1.004  1.00  0.00           H  
HETATM   29  H5  UNL     1      -6.808   2.960  -0.633  1.00  0.00           H  
HETATM   30  H6  UNL     1      -5.445   1.584   0.792  1.00  0.00           H  
HETATM   31  H7  UNL     1      -6.009   0.685  -0.632  1.00  0.00           H  
HETATM   32  H8  UNL     1      -7.788  -0.394   0.703  1.00  0.00           H  
HETATM   33  H9  UNL     1      -7.113   0.426   2.216  1.00  0.00           H  
HETATM   34  H10 UNL     1      -5.785  -1.529   0.387  1.00  0.00           H  
HETATM   35  H11 UNL     1      -6.233  -1.771   2.087  1.00  0.00           H  
HETATM   36  H12 UNL     1      -4.744  -0.040   2.944  1.00  0.00           H  
HETATM   37  H13 UNL     1      -2.583   0.026   1.965  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.707  -0.172  -0.620  1.00  0.00           H  
HETATM   39  H15 UNL     1      -4.058  -1.401  -0.405  1.00  0.00           H  
HETATM   40  H16 UNL     1      -1.191  -1.734   0.551  1.00  0.00           H  
HETATM   41  H17 UNL     1      -2.491  -2.905   0.770  1.00  0.00           H  
HETATM   42  H18 UNL     1      -2.892  -3.026  -1.724  1.00  0.00           H  
HETATM   43  H19 UNL     1      -1.277  -3.508  -1.223  1.00  0.00           H  
HETATM   44  H20 UNL     1      -1.319  -2.123  -3.268  1.00  0.00           H  
HETATM   45  H21 UNL     1      -2.174  -0.794  -2.409  1.00  0.00           H  
HETATM   46  H22 UNL     1      -0.305  -0.480  -0.893  1.00  0.00           H  
HETATM   47  H23 UNL     1       0.219  -0.320  -2.587  1.00  0.00           H  
HETATM   48  H24 UNL     1       1.069  -2.550  -2.706  1.00  0.00           H  
HETATM   49  H25 UNL     1       0.665  -2.924  -1.013  1.00  0.00           H  
HETATM   50  H26 UNL     1       3.087  -2.115  -1.084  1.00  0.00           H  
HETATM   51  H27 UNL     1       1.492   0.453  -1.144  1.00  0.00           H  
HETATM   52  H28 UNL     1       4.464  -0.345  -0.428  1.00  0.00           H  
HETATM   53  H29 UNL     1       2.911   2.221  -0.476  1.00  0.00           H  
HETATM   54  H30 UNL     1       6.199   0.462   0.182  1.00  0.00           H  
HETATM   55  H31 UNL     1       7.220   2.587   1.770  1.00  0.00           H  
HETATM   56  H32 UNL     1       7.749   2.888   0.032  1.00  0.00           H  
HETATM   57  H33 UNL     1       9.457   1.571   1.295  1.00  0.00           H  
HETATM   58  H34 UNL     1       6.951   0.166   2.097  1.00  0.00           H  
HETATM   59  H35 UNL     1       8.496   0.380   2.964  1.00  0.00           H  
HETATM   60  H36 UNL     1       8.349  -0.955   1.692  1.00  0.00           H  
HETATM   61  H37 UNL     1       8.253  -0.596  -0.395  1.00  0.00           H  
HETATM   62  H38 UNL     1       8.643   0.974  -1.248  1.00  0.00           H  
HETATM   63  H39 UNL     1       9.893   0.084  -0.345  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7    7   36
CONECT    7    8   37
CONECT    8    9   38   39
CONECT    9   10   40   41
CONECT   10   11   42   43
CONECT   11   12   44   45
CONECT   12   13   46   47
CONECT   13   14   48   49
CONECT   14   15   15   50
CONECT   15   16   51
CONECT   16   17   17   52
CONECT   17   18   53
CONECT   18   19   19   20
CONECT   20   21   54
CONECT   21   22   55   56
CONECT   22   23   24   57
CONECT   23   58   59   60
CONECT   24   61   62   63
END

HMDB0032033
     RDKit          3D
2,4,12-Octadecatrienoic acid isobutylamide
 63 62  0  0  0  0  0  0  0  0999 V2000
   -8.6013    1.8432   -0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3197    2.2685    0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3531    1.1256    0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9144    0.0589    1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8346   -1.0190    1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6179   -0.4704    1.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4163   -0.4260    1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602   -0.9695    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1304   -2.0805    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280   -2.6099   -1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405   -1.6069   -2.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1161   -1.0376   -1.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103   -2.1098   -1.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023   -1.5073   -1.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3321   -0.2129   -1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282    0.3205   -0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108    1.6008   -0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0337    2.2263    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0520    3.4621    0.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2179    1.4922    0.3437 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4535    2.1382    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5391    1.0924    0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0505    0.0867    1.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8033    0.3567   -0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0890    0.9779   -0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3186    2.6983   -0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5117    1.6552   -1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4790    2.8623    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8083    2.9602   -0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4450    1.5837    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0086    0.6853   -0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7880   -0.3943    0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1125    0.4259    2.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7850   -1.5287    0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2333   -1.7708    2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7437   -0.0403    2.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5828    0.0263    1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066   -0.1723   -0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0577   -1.4014   -0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913   -1.7339    0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4914   -2.9055    0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8919   -3.0263   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772   -3.5077   -1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190   -2.1233   -3.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1735   -0.7938   -2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048   -0.4798   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193   -0.3195   -2.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692   -2.5496   -2.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646   -2.9238   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874   -2.1154   -1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4921    0.4525   -1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4644   -0.3451   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9108    2.2207   -0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1985    0.4624    0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2202    2.5872    1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7486    2.8882    0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4566    1.5711    1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9511    0.1659    2.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4962    0.3798    2.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3493   -0.9553    1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2533   -0.5956   -0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6431    0.9740   -1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8931    0.0836   -0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  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  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,4,12-Octadecatrienoate isobutylamide	Generator
N-Isobutyl-2,4,12-octadecatrienamide	HMDB
(2E,4E,12Z)-N-(2-Methylpropyl)octadeca-2,4,12-trienimidate	Generator

Chemical Formula

C₂₂H₃₉NO

Average Molecular Weight

333.5512

Monoisotopic Molecular Weight

333.303164875

IUPAC Name

(2E,4E,12Z)-N-(2-methylpropyl)octadeca-2,4,12-trienamide

Traditional Name

(2E,4E,12Z)-N-(2-methylpropyl)octadeca-2,4,12-trienamide

CAS Registry Number

151391-69-4

SMILES

CCCCC\C=C/CCCCCC\C=C\C=C\C(=O)NCC(C)C

InChI Identifier

InChI=1S/C22H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h8-9,16-19,21H,4-7,10-15,20H2,1-3H3,(H,23,24)/b9-8-,17-16+,19-18+

InChI Key

PCWWIOUZYOPZHT-VBUSEHTESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

N-acyl-amine
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032033)
Membrane (HMDB: HMDB0032033)

Biofluid or Excreta

Urine (HMDB: HMDB0032033)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032033)

Source

Endogenous

Endogenous (HMDB: HMDB0032033)

Animal

Animal (HMDB: HMDB0032033)

Exogenous

Food

Food (HMDB: HMDB0032033)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0032033)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0032033)

Cellular process

Cell signaling (HMDB: HMDB0032033)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0032033)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0032033)

Nutrient

Nutrient (HMDB: HMDB0032033)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032033)

Emulsifier (HMDB: HMDB0032033)

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
Water Solubility	4.4e-05 g/L	ALOGPS
logP	7.37	ALOGPS
logP	7.08	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	16.35	ChemAxon
pKa (Strongest Basic)	2.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.1 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	110.08 m³·mol⁻¹	ChemAxon
Polarizability	44.88 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]+	196.832	30932474
DeepCCS	[M-H]-	194.282	30932474
DeepCCS	[M-2H]-	227.484	30932474
DeepCCS	[M+Na]+	203.175	30932474
AllCCS	[M+H]+	194.4	32859911
AllCCS	[M+H-H2O]+	191.8	32859911
AllCCS	[M+NH4]+	196.8	32859911
AllCCS	[M+Na]+	197.5	32859911
AllCCS	[M-H]-	189.8	32859911
AllCCS	[M+Na-2H]-	192.0	32859911
AllCCS	[M+HCOO]-	194.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,4,12-Octadecatrienoic acid isobutylamide	CCCCC\C=C/CCCCCC\C=C\C=C\C(=O)NCC(C)C	3509.5	Standard polar	33892256
2,4,12-Octadecatrienoic acid isobutylamide	CCCCC\C=C/CCCCCC\C=C\C=C\C(=O)NCC(C)C	2435.8	Standard non polar	33892256
2,4,12-Octadecatrienoic acid isobutylamide	CCCCC\C=C/CCCCCC\C=C\C=C\C(=O)NCC(C)C	2776.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,4,12-Octadecatrienoic acid isobutylamide,1TMS,isomer #1	CCCCC/C=C\CCCCCC/C=C/C=C/C(=O)N(CC(C)C)[Si](C)(C)C	2685.8	Semi standard non polar	33892256
2,4,12-Octadecatrienoic acid isobutylamide,1TMS,isomer #1	CCCCC/C=C\CCCCCC/C=C/C=C/C(=O)N(CC(C)C)[Si](C)(C)C	2749.0	Standard non polar	33892256
2,4,12-Octadecatrienoic acid isobutylamide,1TBDMS,isomer #1	CCCCC/C=C\CCCCCC/C=C/C=C/C(=O)N(CC(C)C)[Si](C)(C)C(C)(C)C	2911.2	Semi standard non polar	33892256
2,4,12-Octadecatrienoic acid isobutylamide,1TBDMS,isomer #1	CCCCC/C=C\CCCCCC/C=C/C=C/C(=O)N(CC(C)C)[Si](C)(C)C(C)(C)C	2926.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4,12-Octadecatrienoic acid isobutylamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0btc-7890000000-23158f5ad8585b00ec92	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4,12-Octadecatrienoic acid isobutylamide 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 - 2,4,12-Octadecatrienoic acid isobutylamide 10V, Negative-QTOF	splash10-001i-1039000000-19b55fc144dae90218b2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,12-Octadecatrienoic acid isobutylamide 20V, Negative-QTOF	splash10-001i-4095000000-40b79d12b94f44e48178	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,12-Octadecatrienoic acid isobutylamide 40V, Negative-QTOF	splash10-007o-9080000000-e10176e0d643a767858a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,12-Octadecatrienoic acid isobutylamide 10V, Negative-QTOF	splash10-001i-0019000000-8b9afaaf2d8d4f212657	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,12-Octadecatrienoic acid isobutylamide 20V, Negative-QTOF	splash10-001i-4339000000-b0a3b1db57c051f31a83	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,12-Octadecatrienoic acid isobutylamide 40V, Negative-QTOF	splash10-0006-9160000000-eedd11556e944db3fe15	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,12-Octadecatrienoic acid isobutylamide 10V, Positive-QTOF	splash10-00di-9003000000-0224edb81ae25272e75f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,12-Octadecatrienoic acid isobutylamide 20V, Positive-QTOF	splash10-00di-9010000000-5a38203326db4e37e977	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,12-Octadecatrienoic acid isobutylamide 40V, Positive-QTOF	splash10-0ab9-9000000000-84af91182d7a56408e89	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,12-Octadecatrienoic acid isobutylamide 10V, Positive-QTOF	splash10-001i-3139000000-f4caca0b723f0368cced	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,12-Octadecatrienoic acid isobutylamide 20V, Positive-QTOF	splash10-05fr-9011000000-c36bc7006ea55aaf7e22	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,12-Octadecatrienoic acid isobutylamide 40V, Positive-QTOF	splash10-0ab9-9000000000-871dfde3027665087253	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB008733

KNApSAcK ID

C00057096

Chemspider ID

22943358

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25221579

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 2,4,12-Octadecatrienoic acid isobutylamide (HMDB0032033)

MOL for HMDB0032033 (2,4,12-Octadecatrienoic acid isobutylamide)

3D MOL for HMDB0032033 (2,4,12-Octadecatrienoic acid isobutylamide)

3D SDF for HMDB0032033 (2,4,12-Octadecatrienoic acid isobutylamide)

3D-SDF for HMDB0032033 (2,4,12-Octadecatrienoic acid isobutylamide)

PDB for HMDB0032033 (2,4,12-Octadecatrienoic acid isobutylamide)

3D PDB for HMDB0032033 (2,4,12-Octadecatrienoic acid isobutylamide)

SMILES for HMDB0032033 (2,4,12-Octadecatrienoic acid isobutylamide)

INCHI for HMDB0032033 (2,4,12-Octadecatrienoic acid isobutylamide)

Structure for HMDB0032033 (2,4,12-Octadecatrienoic acid isobutylamide)

3D Structure for HMDB0032033 (2,4,12-Octadecatrienoic acid isobutylamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra