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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:29 UTC

Update Date

2022-03-07 02:52:31 UTC

HMDB ID

HMDB0030385

Secondary Accession Numbers

HMDB30385

Metabolite Identification

Common Name

2,4,8-Eicosatrienoic acid isobutylamide

Description

2,4,8-Eicosatrienoic acid isobutylamide belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group). Based on a literature review very few articles have been published on 2,4,8-Eicosatrienoic acid isobutylamide.

Structure

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


  Mrv0541 05061305122D          

 26 25  0  0  0  0            999 V2000
   -0.1496    4.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7399    7.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7491    8.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301    4.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246    5.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4172    5.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117    5.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8044    5.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3988    6.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1915    5.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3896    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7951    4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7859    3.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3804    3.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1731    3.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7675    4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5602    4.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1546    4.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3528    6.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9473    7.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9565    5.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5510    6.0310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1638    5.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 23  2  1  0  0  0  0
 23  3  1  0  0  0  0
 23 22  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  1  0  0  0  0
M  END

HMDB0030385
     RDKit          3D
2,4,8-Eicosatrienoic acid isobutylamide
 69 68  0  0  0  0  0  0  0  0999 V2000
   -8.7053   -0.7851   -1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2241   -1.8415   -0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5028   -1.1983    0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3177   -0.4067    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3452   -1.2966   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1216   -0.5496   -0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682    0.1050    0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184   -0.9077    1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717   -0.4605    2.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0586    0.3667    2.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273    1.7501    1.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1413    2.3978    1.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5928    2.8089    0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463    2.7376   -0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480    1.9075   -1.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    2.5512   -1.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3239    1.9179   -1.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903    2.5968   -1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7309    2.0768   -1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8513    0.7427   -0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474   -0.1555   -0.4292 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0559    0.2893   -0.3834 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2843   -1.0109    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3281   -1.8042   -0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8367   -1.9584   -2.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4547   -3.1452    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7950   -0.9298   -1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5705    0.2370   -1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1010   -0.8531   -2.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5991   -2.6146   -0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0944   -2.3803   -0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2124   -0.5405    1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2226   -2.0269    1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6076    0.4721   -0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8176    0.0131    1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0924   -2.1658    0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8876   -1.6800   -1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3756    0.2731   -1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4226   -1.2250   -1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4365    0.4740   -0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9272    0.9471    0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2604   -1.6535    0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7931   -1.5660    1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9824   -1.3497    3.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0579    0.1235    3.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868    0.4086    3.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -0.2252    1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8412    1.9711    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7294    2.3617    2.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7299    2.5166    2.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6049    3.2823    0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0807    2.4445   -0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    3.7768   -1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948    0.9068   -1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640    1.9412   -2.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110    3.5506   -2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1380    0.9335   -1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6330    3.6309   -1.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6607    2.6888   -1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4870   -0.3532    0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793   -1.6090    0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7506   -0.8598    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3151   -1.3123   -0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4341   -1.0209   -2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6422   -2.2977   -2.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9888   -2.6959   -1.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4609   -3.4025    0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8376   -3.9303   -0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1348   -2.9894    0.9337 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  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  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
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 21 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
M  END


  Mrv0541 05061305122D          

 26 25  0  0  0  0            999 V2000
   -0.1496    4.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7399    7.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7491    8.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301    4.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246    5.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4172    5.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117    5.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8044    5.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3988    6.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1915    5.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3896    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7951    4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7859    3.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3804    3.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1731    3.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7675    4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5602    4.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1546    4.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3528    6.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9473    7.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9565    5.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5510    6.0310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1638    5.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 23  2  1  0  0  0  0
 23  3  1  0  0  0  0
 23 22  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030385

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCC\C=C/CC\C=C\C=C/C(/O)=N/CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H43NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)25-22-23(2)3/h14-15,18-21,23H,4-13,16-17,22H2,1-3H3,(H,25,26)/b15-14-,19-18+,21-20-

> <INCHI_KEY>
WBBCNGSATYECFE-LSJCJZQESA-N

> <FORMULA>
C24H43NO

> <MOLECULAR_WEIGHT>
361.6043

> <EXACT_MASS>
361.334465003

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
47.86528259501552

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(Z,2Z,4E,8Z)-N-(2-methylpropyl)icosa-2,4,8-trienimidic acid

> <ALOGPS_LOGP>
8.79

> <JCHEM_LOGP>
8.789478369000001

> <ALOGPS_LOGS>
-6.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.501219571493495

> <JCHEM_PKA_STRONGEST_BASIC>
5.891960668216087

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
119.79889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.96e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z,2Z,4E,8Z)-N-(2-methylpropyl)icosa-2,4,8-trienimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030385
     RDKit          3D
2,4,8-Eicosatrienoic acid isobutylamide
 69 68  0  0  0  0  0  0  0  0999 V2000
   -8.7053   -0.7851   -1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2241   -1.8415   -0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5028   -1.1983    0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3177   -0.4067    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3452   -1.2966   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1216   -0.5496   -0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682    0.1050    0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184   -0.9077    1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717   -0.4605    2.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0586    0.3667    2.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273    1.7501    1.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1413    2.3978    1.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5928    2.8089    0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463    2.7376   -0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480    1.9075   -1.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    2.5512   -1.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3239    1.9179   -1.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903    2.5968   -1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7309    2.0768   -1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8513    0.7427   -0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474   -0.1555   -0.4292 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0559    0.2893   -0.3834 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2843   -1.0109    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3281   -1.8042   -0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8367   -1.9584   -2.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4547   -3.1452    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7950   -0.9298   -1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5705    0.2370   -1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1010   -0.8531   -2.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5991   -2.6146   -0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0944   -2.3803   -0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2124   -0.5405    1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2226   -2.0269    1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6076    0.4721   -0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8176    0.0131    1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0924   -2.1658    0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8876   -1.6800   -1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3756    0.2731   -1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4226   -1.2250   -1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4365    0.4740   -0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9272    0.9471    0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2604   -1.6535    0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7931   -1.5660    1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9824   -1.3497    3.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0579    0.1235    3.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868    0.4086    3.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -0.2252    1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8412    1.9711    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7294    2.3617    2.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7299    2.5166    2.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6049    3.2823    0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0807    2.4445   -0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    3.7768   -1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948    0.9068   -1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640    1.9412   -2.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110    3.5506   -2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1380    0.9335   -1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6330    3.6309   -1.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6607    2.6888   -1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4870   -0.3532    0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793   -1.6090    0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7506   -0.8598    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3151   -1.3123   -0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4341   -1.0209   -2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6422   -2.2977   -2.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9888   -2.6959   -1.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4609   -3.4025    0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8376   -3.9303   -0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1348   -2.9894    0.9337 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  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  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
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 21 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -0.279   8.695   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.914  13.393   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.065  15.315   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.200   8.268   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310   9.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.790   8.909   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.899   9.976   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.379   9.549   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.489  10.617   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.968  10.190   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.078  11.258   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.557  10.831   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.927   9.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.818   8.268   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.187   6.773   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.667   6.346   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.777   7.414   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.256   6.987   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.366   8.054   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.846   7.627   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.955   8.695   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.325  12.753   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.435  13.820   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.585  10.190   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      19.695  11.258   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0      17.106  10.617   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   23                                                            
CONECT    3   23                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   24                                                       
CONECT   22   23   25                                                       
CONECT   23    2    3   22                                                  
CONECT   24   21   25   26                                                  
CONECT   25   22   24                                                       
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

COMPND    HMDB0030385
HETATM    1  C1  UNL     1      -8.705  -0.785  -1.482  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.224  -1.841  -0.510  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.503  -1.198   0.648  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.318  -0.407   0.193  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.345  -1.297  -0.516  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.122  -0.550  -0.988  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.368   0.105   0.191  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.918  -0.908   1.163  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.272  -0.460   2.407  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.059   0.367   2.299  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.227   1.750   1.786  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.141   2.398   1.739  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.593   2.809   0.585  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.046   2.738  -0.729  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.848   1.907  -1.659  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.181   2.551  -1.781  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.324   1.918  -1.412  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.590   2.597  -1.555  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.731   2.077  -1.232  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.851   0.743  -0.687  1.00  0.00           C  
HETATM   21  O1  UNL     1       4.847  -0.156  -0.429  1.00  0.00           O  
HETATM   22  N1  UNL     1       7.056   0.289  -0.383  1.00  0.00           N  
HETATM   23  C21 UNL     1       7.284  -1.011   0.159  1.00  0.00           C  
HETATM   24  C22 UNL     1       8.328  -1.804  -0.624  1.00  0.00           C  
HETATM   25  C23 UNL     1       7.837  -1.958  -2.045  1.00  0.00           C  
HETATM   26  C24 UNL     1       8.455  -3.145   0.062  1.00  0.00           C  
HETATM   27  H1  UNL     1      -9.795  -0.930  -1.672  1.00  0.00           H  
HETATM   28  H2  UNL     1      -8.570   0.237  -1.022  1.00  0.00           H  
HETATM   29  H3  UNL     1      -8.101  -0.853  -2.411  1.00  0.00           H  
HETATM   30  H4  UNL     1      -7.599  -2.615  -0.970  1.00  0.00           H  
HETATM   31  H5  UNL     1      -9.094  -2.380  -0.061  1.00  0.00           H  
HETATM   32  H6  UNL     1      -8.212  -0.540   1.228  1.00  0.00           H  
HETATM   33  H7  UNL     1      -7.223  -2.027   1.338  1.00  0.00           H  
HETATM   34  H8  UNL     1      -6.608   0.472  -0.418  1.00  0.00           H  
HETATM   35  H9  UNL     1      -5.818   0.013   1.111  1.00  0.00           H  
HETATM   36  H10 UNL     1      -5.092  -2.166   0.079  1.00  0.00           H  
HETATM   37  H11 UNL     1      -5.888  -1.680  -1.430  1.00  0.00           H  
HETATM   38  H12 UNL     1      -4.376   0.273  -1.674  1.00  0.00           H  
HETATM   39  H13 UNL     1      -3.423  -1.225  -1.500  1.00  0.00           H  
HETATM   40  H14 UNL     1      -2.436   0.474  -0.361  1.00  0.00           H  
HETATM   41  H15 UNL     1      -3.927   0.947   0.546  1.00  0.00           H  
HETATM   42  H16 UNL     1      -2.260  -1.654   0.607  1.00  0.00           H  
HETATM   43  H17 UNL     1      -3.793  -1.566   1.487  1.00  0.00           H  
HETATM   44  H18 UNL     1      -1.982  -1.350   3.062  1.00  0.00           H  
HETATM   45  H19 UNL     1      -3.058   0.124   3.025  1.00  0.00           H  
HETATM   46  H20 UNL     1      -0.487   0.409   3.287  1.00  0.00           H  
HETATM   47  H21 UNL     1      -0.332  -0.225   1.650  1.00  0.00           H  
HETATM   48  H22 UNL     1      -1.841   1.971   0.956  1.00  0.00           H  
HETATM   49  H23 UNL     1      -1.729   2.362   2.649  1.00  0.00           H  
HETATM   50  H24 UNL     1       0.730   2.517   2.641  1.00  0.00           H  
HETATM   51  H25 UNL     1       1.605   3.282   0.586  1.00  0.00           H  
HETATM   52  H26 UNL     1      -1.081   2.444  -0.784  1.00  0.00           H  
HETATM   53  H27 UNL     1      -0.000   3.777  -1.179  1.00  0.00           H  
HETATM   54  H28 UNL     1       0.895   0.907  -1.234  1.00  0.00           H  
HETATM   55  H29 UNL     1       0.364   1.941  -2.646  1.00  0.00           H  
HETATM   56  H30 UNL     1       2.311   3.551  -2.167  1.00  0.00           H  
HETATM   57  H31 UNL     1       3.138   0.933  -1.038  1.00  0.00           H  
HETATM   58  H32 UNL     1       4.633   3.631  -1.964  1.00  0.00           H  
HETATM   59  H33 UNL     1       6.661   2.689  -1.382  1.00  0.00           H  
HETATM   60  H34 UNL     1       4.487  -0.353   0.498  1.00  0.00           H  
HETATM   61  H35 UNL     1       6.379  -1.609   0.343  1.00  0.00           H  
HETATM   62  H36 UNL     1       7.751  -0.860   1.177  1.00  0.00           H  
HETATM   63  H37 UNL     1       9.315  -1.312  -0.586  1.00  0.00           H  
HETATM   64  H38 UNL     1       7.434  -1.021  -2.446  1.00  0.00           H  
HETATM   65  H39 UNL     1       8.642  -2.298  -2.727  1.00  0.00           H  
HETATM   66  H40 UNL     1       6.989  -2.696  -1.999  1.00  0.00           H  
HETATM   67  H41 UNL     1       7.461  -3.403   0.483  1.00  0.00           H  
HETATM   68  H42 UNL     1       8.838  -3.930  -0.621  1.00  0.00           H  
HETATM   69  H43 UNL     1       9.135  -2.989   0.934  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   13   50
CONECT   13   14   51
CONECT   14   15   52   53
CONECT   15   16   54   55
CONECT   16   17   17   56
CONECT   17   18   57
CONECT   18   19   19   58
CONECT   19   20   59
CONECT   20   21   22   22
CONECT   21   60
CONECT   22   23
CONECT   23   24   61   62
CONECT   24   25   26   63
CONECT   25   64   65   66
CONECT   26   67   68   69
END

HMDB0030385
     RDKit          3D
2,4,8-Eicosatrienoic acid isobutylamide
 69 68  0  0  0  0  0  0  0  0999 V2000
   -8.7053   -0.7851   -1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2241   -1.8415   -0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5028   -1.1983    0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3177   -0.4067    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3452   -1.2966   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1216   -0.5496   -0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682    0.1050    0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184   -0.9077    1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7931   -1.5660    1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9824   -1.3497    3.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0579    0.1235    3.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868    0.4086    3.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -0.2252    1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7299    2.5166    2.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6049    3.2823    0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0807    2.4445   -0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    3.7768   -1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948    0.9068   -1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,4,8-Eicosatrienoate isobutylamide	Generator
N-Isobutyl-2,4,8-eicosatrienamide	HMDB
(2Z,4E,8Z)-N-(2-Methylpropyl)icosa-2,4,8-trienimidate	Generator

Chemical Formula

C₂₄H₄₃NO

Average Molecular Weight

361.6043

Monoisotopic Molecular Weight

361.334465003

IUPAC Name

(Z,2Z,4E,8Z)-N-(2-methylpropyl)icosa-2,4,8-trienimidic acid

Traditional Name

(Z,2Z,4E,8Z)-N-(2-methylpropyl)icosa-2,4,8-trienimidic acid

CAS Registry Number

64543-30-2

SMILES

CCCCCCCCCCC\C=C/CC\C=C\C=C/C(/O)=N/CC(C)C

InChI Identifier

InChI=1S/C24H43NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)25-22-23(2)3/h14-15,18-21,23H,4-13,16-17,22H2,1-3H3,(H,25,26)/b15-14-,19-18+,21-20-

InChI Key

WBBCNGSATYECFE-LSJCJZQESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboximidic acids and derivatives

Sub Class

Carboximidic acids

Direct Parent

Carboximidic acids

Alternative Parents

Substituents

Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030385)

Cellular substructure

Extracellular (HMDB: HMDB0030385)
Membrane (HMDB: HMDB0030385)

Source

Endogenous

Endogenous (HMDB: HMDB0030385)

Exogenous

Food

Food (HMDB: HMDB0030385)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0030385)

Role

Biological role

Energy source (HMDB: HMDB0030385)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030385)

Emulsifier (HMDB: HMDB0030385)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	67 - 67.5 °C	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	5.0e-05 g/L	ALOGPS
logP	8.79	ALOGPS
logP	8.79	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	8.5	ChemAxon
pKa (Strongest Basic)	5.89	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	32.59 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	119.8 m³·mol⁻¹	ChemAxon
Polarizability	47.87 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]+	204.336	30932474
DeepCCS	[M-H]-	201.785	30932474
DeepCCS	[M-2H]-	235.455	30932474
DeepCCS	[M+Na]+	211.408	30932474
AllCCS	[M+H]+	202.5	32859911
AllCCS	[M+H-H2O]+	200.1	32859911
AllCCS	[M+NH4]+	204.8	32859911
AllCCS	[M+Na]+	205.4	32859911
AllCCS	[M-H]-	196.5	32859911
AllCCS	[M+Na-2H]-	199.2	32859911
AllCCS	[M+HCOO]-	202.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,4,8-Eicosatrienoic acid isobutylamide	CCCCCCCCCCC\C=C/CC\C=C\C=C/C(/O)=N/CC(C)C	3480.9	Standard polar	33892256
2,4,8-Eicosatrienoic acid isobutylamide	CCCCCCCCCCC\C=C/CC\C=C\C=C/C(/O)=N/CC(C)C	2642.8	Standard non polar	33892256
2,4,8-Eicosatrienoic acid isobutylamide	CCCCCCCCCCC\C=C/CC\C=C\C=C/C(/O)=N/CC(C)C	2768.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,4,8-Eicosatrienoic acid isobutylamide,1TMS,isomer #1	CCCCCCCCCCC/C=C\CC/C=C/C=C\C(=N\CC(C)C)O[Si](C)(C)C	2813.4	Semi standard non polar	33892256
2,4,8-Eicosatrienoic acid isobutylamide,1TBDMS,isomer #1	CCCCCCCCCCC/C=C\CC/C=C/C=C\C(=N\CC(C)C)O[Si](C)(C)C(C)(C)C	3016.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4,8-Eicosatrienoic acid isobutylamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0673-7985000000-9984da24fb538327b1cb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4,8-Eicosatrienoic acid isobutylamide GC-MS (1 TMS) - 70eV, Positive	splash10-0006-6529200000-c6d29800854a31743a52	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4,8-Eicosatrienoic 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 - 2,4,8-Eicosatrienoic acid isobutylamide 10V, Positive-QTOF	splash10-00di-9003000000-74af3722035e38b95559	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,8-Eicosatrienoic acid isobutylamide 20V, Positive-QTOF	splash10-00di-9000000000-5ba61a75c60baaaeddaf	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,8-Eicosatrienoic acid isobutylamide 40V, Positive-QTOF	splash10-0a4i-9010000000-daffde9af92c62cc1731	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,8-Eicosatrienoic acid isobutylamide 10V, Negative-QTOF	splash10-03di-0019000000-f2cf0e249791d76e2dcd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,8-Eicosatrienoic acid isobutylamide 20V, Negative-QTOF	splash10-03di-5189000000-bbf718796e416d3ee785	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,8-Eicosatrienoic acid isobutylamide 40V, Negative-QTOF	splash10-006x-9071000000-367f334d68dc1aad8f46	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,8-Eicosatrienoic acid isobutylamide 10V, Positive-QTOF	splash10-03di-1129000000-86908cceef81cba565f0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,8-Eicosatrienoic acid isobutylamide 20V, Positive-QTOF	splash10-00di-9012000000-f07ca1b75f4904745289	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,8-Eicosatrienoic acid isobutylamide 40V, Positive-QTOF	splash10-05fr-9100000000-323049f29ae751684909	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,8-Eicosatrienoic acid isobutylamide 10V, Negative-QTOF	splash10-03di-0009000000-78ba659d217c73a1c607	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,8-Eicosatrienoic acid isobutylamide 20V, Negative-QTOF	splash10-03di-5169000000-7db65449f26d5e197386	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,8-Eicosatrienoic acid isobutylamide 40V, Negative-QTOF	splash10-0076-7092000000-3397bcbd738e5ca272ea	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

FDB002236

KNApSAcK ID

Not Available

Chemspider ID

30776831

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751008

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2,4,8-Eicosatrienoic acid isobutylamide (HMDB0030385)

MOL for HMDB0030385 (2,4,8-Eicosatrienoic acid isobutylamide)

3D MOL for HMDB0030385 (2,4,8-Eicosatrienoic acid isobutylamide)

3D SDF for HMDB0030385 (2,4,8-Eicosatrienoic acid isobutylamide)

3D-SDF for HMDB0030385 (2,4,8-Eicosatrienoic acid isobutylamide)

PDB for HMDB0030385 (2,4,8-Eicosatrienoic acid isobutylamide)

3D PDB for HMDB0030385 (2,4,8-Eicosatrienoic acid isobutylamide)

SMILES for HMDB0030385 (2,4,8-Eicosatrienoic acid isobutylamide)

INCHI for HMDB0030385 (2,4,8-Eicosatrienoic acid isobutylamide)

Structure for HMDB0030385 (2,4,8-Eicosatrienoic acid isobutylamide)

3D Structure for HMDB0030385 (2,4,8-Eicosatrienoic acid isobutylamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra