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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 21:24:55 UTC

Update Date

2021-09-23 21:24:56 UTC

HMDB ID

HMDB0302880

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-Isobutyloctadeca-trans-2-trans-4-dienamide

Description

N-isobutyloctadeca-trans-2-trans-4-dienamide is a member of the class of 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. Thus, N-isobutyloctadeca-trans-2-trans-4-dienamide is considered to be a fatty amide lipid molecule. N-isobutyloctadeca-trans-2-trans-4-dienamide is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). N-isobutyloctadeca-trans-2-trans-4-dienamide can be found in pepper (spice), which makes N-isobutyloctadeca-trans-2-trans-4-dienamide a potential biomarker for the consumption of this food product.

Structure

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


  Mrv1533007131513472D          

 28 27  0  0  0  0            999 V2000
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7624    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    4.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    2.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    4.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    2.7474    0.0000 H   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  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  4  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
M  END

HMDB0302880
     RDKit          3D
N-Isobutyloctadeca-trans-2-trans-4-dienamide
 65 64  0  0  0  0  0  0  0  0999 V2000
   -4.3938    3.0259    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1857    2.9719   -0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2005    1.8991   -0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7785    0.4812   -1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0611    0.0342    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7180   -1.4529    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429   -1.8441   -0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4237   -3.2529   -0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3790   -3.7120   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403   -3.5234    1.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8540   -2.2126    1.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4796   -1.7475    1.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028   -2.7014    1.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398   -2.2703    1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562   -1.1682    0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819   -0.7597    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6936    0.3414   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0406    0.7007   -1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1121   -0.1033   -0.8021 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1839    1.7996   -1.7098 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4989    2.1772   -2.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2534    2.6984   -0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6415    3.1191   -1.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4540    3.7698   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9101    2.5209    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3265    2.7554    0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3533    4.1325    0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7016    3.9662   -1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4964    2.8846   -1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0086    1.9962   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8198    2.0960   -1.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7298   -0.1312   -1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2341    0.2225   -1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6617    0.2113    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0892    0.6013    0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7823   -1.9226   -0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5294   -1.8105    1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583   -1.1278   -0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3234   -1.5556   -1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0423   -3.4574   -2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3542   -3.9386   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3829   -3.3881   -0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2487   -4.8724   -0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902   -3.8196    1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064   -4.2881    1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567   -1.4064    1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127   -2.4379    3.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332   -1.5764    0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3115   -0.7582    1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452   -3.7141    1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   -2.8095    2.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7858   -2.9109    1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384   -0.5184    0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3192   -1.4179    0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8414    0.9732   -0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4977   -0.7941   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3788    2.9845   -2.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0428    1.3325   -2.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3359    1.8205   -0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0090    2.5889   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3176    2.9582   -0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6527    4.1997   -1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6016    4.0348   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0753    4.6903   -0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0683    3.4162    0.7122 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  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  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
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 19 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
M  END


  Mrv1533007131513472D          

 28 27  0  0  0  0            999 V2000
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7624    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    4.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    2.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    4.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    2.7474    0.0000 H   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  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  4  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302880

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CCCCCCCCCCCCC)=C(\[H])/C(/[H])=C(\[H])C(O)=NCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)/b17-16+,19-18+

> <INCHI_KEY>
QQCGKIZHTJLRNN-NBRVCOCJSA-N

> <FORMULA>
C22H41NO

> <MOLECULAR_WEIGHT>
335.576

> <EXACT_MASS>
335.318814944

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
45.73822382821726

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E)-N-(2-methylpropyl)octadeca-2,4-dienimidic acid

> <ALOGPS_LOGP>
8.61

> <JCHEM_LOGP>
7.621676673737281

> <ALOGPS_LOGS>
-6.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.435379456693259

> <JCHEM_PKA_STRONGEST_BASIC>
7.3889876815261015

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
109.4803

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.20e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E)-N-(2-methylpropyl)octadeca-2,4-dienimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302880
     RDKit          3D
N-Isobutyloctadeca-trans-2-trans-4-dienamide
 65 64  0  0  0  0  0  0  0  0999 V2000
   -4.3938    3.0259    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1857    2.9719   -0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2005    1.8991   -0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7785    0.4812   -1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0611    0.0342    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7180   -1.4529    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429   -1.8441   -0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4237   -3.2529   -0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3790   -3.7120   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403   -3.5234    1.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8540   -2.2126    1.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4796   -1.7475    1.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028   -2.7014    1.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398   -2.2703    1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562   -1.1682    0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819   -0.7597    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6936    0.3414   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0406    0.7007   -1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1121   -0.1033   -0.8021 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1839    1.7996   -1.7098 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4989    2.1772   -2.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2534    2.6984   -0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6415    3.1191   -1.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4540    3.7698   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9101    2.5209    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3265    2.7554    0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3533    4.1325    0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7016    3.9662   -1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4964    2.8846   -1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0086    1.9962   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8198    2.0960   -1.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7298   -0.1312   -1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2341    0.2225   -1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6617    0.2113    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0892    0.6013    0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7823   -1.9226   -0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5294   -1.8105    1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583   -1.1278   -0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3234   -1.5556   -1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0423   -3.4574   -2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3542   -3.9386   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3829   -3.3881   -0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2487   -4.8724   -0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902   -3.8196    1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064   -4.2881    1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567   -1.4064    1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127   -2.4379    3.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332   -1.5764    0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3115   -0.7582    1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452   -3.7141    1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   -2.8095    2.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7858   -2.9109    1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384   -0.5184    0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3192   -1.4179    0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8414    0.9732   -0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4977   -0.7941   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3788    2.9845   -2.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0428    1.3325   -2.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3359    1.8205   -0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0090    2.5889   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3176    2.9582   -0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6527    4.1997   -1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6016    4.0348   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0753    4.6903   -0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0683    3.4162    0.7122 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  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  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
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 19 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       8.883   6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      36.890   7.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      35.556   5.128   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.220   7.438   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      27.554   6.668   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.888   7.438   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.222   6.668   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      34.223   7.438   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      35.556   6.668   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      31.555   7.438   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      32.889   6.668   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0      31.555   8.978   0.000  0.00  0.00           O+0
HETATM   25  H   UNK     0      26.220   8.978   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0      27.554   5.128   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0      28.888   8.978   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0      30.222   5.128   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   21                                                            
CONECT    3   21                                                            
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   25                                                  
CONECT   17   16   18   26                                                  
CONECT   18   17   19   27                                                  
CONECT   19   18   22   28                                                  
CONECT   20   21   23                                                       
CONECT   21    2    3   20                                                  
CONECT   22   19   23   24                                                  
CONECT   23   20   22                                                       
CONECT   24   22                                                            
CONECT   25   16                                                            
CONECT   26   17                                                            
CONECT   27   18                                                            
CONECT   28   19                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

COMPND    HMDB0302880
HETATM    1  C1  UNL     1      -4.394   3.026   0.405  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.186   2.972  -0.850  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.200   1.899  -0.983  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.778   0.481  -1.017  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.061   0.034   0.193  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.718  -1.453   0.156  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.843  -1.844  -0.980  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.424  -3.253  -0.989  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.379  -3.712  -0.102  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.240  -3.523   1.332  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.854  -2.213   1.898  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.480  -1.747   1.360  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.603  -2.701   1.700  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.940  -2.270   1.206  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.156  -1.168   0.540  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.482  -0.760   0.061  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.694   0.341  -0.604  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.041   0.701  -1.059  1.00  0.00           C  
HETATM   19  O1  UNL     1       6.112  -0.103  -0.802  1.00  0.00           O  
HETATM   20  N1  UNL     1       5.184   1.800  -1.710  1.00  0.00           N  
HETATM   21  C19 UNL     1       6.499   2.177  -2.169  1.00  0.00           C  
HETATM   22  C20 UNL     1       7.253   2.698  -0.947  1.00  0.00           C  
HETATM   23  C21 UNL     1       8.641   3.119  -1.325  1.00  0.00           C  
HETATM   24  C22 UNL     1       6.454   3.770  -0.280  1.00  0.00           C  
HETATM   25  H1  UNL     1      -4.910   2.521   1.253  1.00  0.00           H  
HETATM   26  H2  UNL     1      -3.327   2.755   0.301  1.00  0.00           H  
HETATM   27  H3  UNL     1      -4.353   4.133   0.692  1.00  0.00           H  
HETATM   28  H4  UNL     1      -5.702   3.966  -1.065  1.00  0.00           H  
HETATM   29  H5  UNL     1      -4.496   2.885  -1.755  1.00  0.00           H  
HETATM   30  H6  UNL     1      -7.009   1.996  -0.180  1.00  0.00           H  
HETATM   31  H7  UNL     1      -6.820   2.096  -1.925  1.00  0.00           H  
HETATM   32  H8  UNL     1      -6.730  -0.131  -1.119  1.00  0.00           H  
HETATM   33  H9  UNL     1      -5.234   0.222  -1.969  1.00  0.00           H  
HETATM   34  H10 UNL     1      -5.662   0.211   1.095  1.00  0.00           H  
HETATM   35  H11 UNL     1      -4.089   0.601   0.309  1.00  0.00           H  
HETATM   36  H12 UNL     1      -5.782  -1.923  -0.059  1.00  0.00           H  
HETATM   37  H13 UNL     1      -4.529  -1.811   1.142  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.958  -1.128  -0.946  1.00  0.00           H  
HETATM   39  H15 UNL     1      -4.323  -1.556  -1.965  1.00  0.00           H  
HETATM   40  H16 UNL     1      -3.042  -3.457  -2.070  1.00  0.00           H  
HETATM   41  H17 UNL     1      -4.354  -3.939  -0.910  1.00  0.00           H  
HETATM   42  H18 UNL     1      -1.383  -3.388  -0.631  1.00  0.00           H  
HETATM   43  H19 UNL     1      -2.249  -4.872  -0.280  1.00  0.00           H  
HETATM   44  H20 UNL     1      -3.190  -3.820   1.889  1.00  0.00           H  
HETATM   45  H21 UNL     1      -1.506  -4.288   1.758  1.00  0.00           H  
HETATM   46  H22 UNL     1      -2.557  -1.406   1.877  1.00  0.00           H  
HETATM   47  H23 UNL     1      -1.613  -2.438   3.007  1.00  0.00           H  
HETATM   48  H24 UNL     1      -0.633  -1.576   0.288  1.00  0.00           H  
HETATM   49  H25 UNL     1      -0.311  -0.758   1.837  1.00  0.00           H  
HETATM   50  H26 UNL     1       0.345  -3.714   1.301  1.00  0.00           H  
HETATM   51  H27 UNL     1       0.652  -2.810   2.802  1.00  0.00           H  
HETATM   52  H28 UNL     1       2.786  -2.911   1.412  1.00  0.00           H  
HETATM   53  H29 UNL     1       1.338  -0.518   0.323  1.00  0.00           H  
HETATM   54  H30 UNL     1       4.319  -1.418   0.279  1.00  0.00           H  
HETATM   55  H31 UNL     1       2.841   0.973  -0.804  1.00  0.00           H  
HETATM   56  H32 UNL     1       6.498  -0.794  -1.432  1.00  0.00           H  
HETATM   57  H33 UNL     1       6.379   2.984  -2.922  1.00  0.00           H  
HETATM   58  H34 UNL     1       7.043   1.332  -2.635  1.00  0.00           H  
HETATM   59  H35 UNL     1       7.336   1.821  -0.253  1.00  0.00           H  
HETATM   60  H36 UNL     1       9.009   2.589  -2.233  1.00  0.00           H  
HETATM   61  H37 UNL     1       9.318   2.958  -0.447  1.00  0.00           H  
HETATM   62  H38 UNL     1       8.653   4.200  -1.574  1.00  0.00           H  
HETATM   63  H39 UNL     1       5.602   4.035  -0.904  1.00  0.00           H  
HETATM   64  H40 UNL     1       7.075   4.690  -0.159  1.00  0.00           H  
HETATM   65  H41 UNL     1       6.068   3.416   0.712  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   36   37
CONECT    7    8   38   39
CONECT    8    9   40   41
CONECT    9   10   42   43
CONECT   10   11   44   45
CONECT   11   12   46   47
CONECT   12   13   48   49
CONECT   13   14   50   51
CONECT   14   15   15   52
CONECT   15   16   53
CONECT   16   17   17   54
CONECT   17   18   55
CONECT   18   19   20   20
CONECT   19   56
CONECT   20   21
CONECT   21   22   57   58
CONECT   22   23   24   59
CONECT   23   60   61   62
CONECT   24   63   64   65
END

HMDB0302880
     RDKit          3D
N-Isobutyloctadeca-trans-2-trans-4-dienamide
 65 64  0  0  0  0  0  0  0  0999 V2000
   -4.3938    3.0259    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1857    2.9719   -0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2005    1.8991   -0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7785    0.4812   -1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0611    0.0342    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7180   -1.4529    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429   -1.8441   -0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4237   -3.2529   -0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3790   -3.7120   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403   -3.5234    1.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8540   -2.2126    1.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4796   -1.7475    1.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028   -2.7014    1.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398   -2.2703    1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562   -1.1682    0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819   -0.7597    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6936    0.3414   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0406    0.7007   -1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1121   -0.1033   -0.8021 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1839    1.7996   -1.7098 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4989    2.1772   -2.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2534    2.6984   -0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6415    3.1191   -1.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4540    3.7698   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9101    2.5209    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3265    2.7554    0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3533    4.1325    0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7016    3.9662   -1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4964    2.8846   -1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0086    1.9962   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8198    2.0960   -1.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7298   -0.1312   -1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2341    0.2225   -1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6617    0.2113    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0892    0.6013    0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7823   -1.9226   -0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5294   -1.8105    1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583   -1.1278   -0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3234   -1.5556   -1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0423   -3.4574   -2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3542   -3.9386   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3829   -3.3881   -0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2487   -4.8724   -0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902   -3.8196    1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064   -4.2881    1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567   -1.4064    1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127   -2.4379    3.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332   -1.5764    0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3115   -0.7582    1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452   -3.7141    1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   -2.8095    2.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7858   -2.9109    1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384   -0.5184    0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3192   -1.4179    0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8414    0.9732   -0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4977   -0.7941   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3788    2.9845   -2.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0428    1.3325   -2.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3359    1.8205   -0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0090    2.5889   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3176    2.9582   -0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6527    4.1997   -1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6016    4.0348   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0753    4.6903   -0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0683    3.4162    0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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  8  9  1  0
  9 10  1  0
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  1 26  1  0
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 24 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2E,4E)-N-(2-Methylpropyl)octadeca-2,4-dienimidate	Generator

Chemical Formula

C₂₂H₄₁NO

Average Molecular Weight

335.576

Monoisotopic Molecular Weight

335.318814944

IUPAC Name

(2E,4E)-N-(2-methylpropyl)octadeca-2,4-dienimidic acid

Traditional Name

(2E,4E)-N-(2-methylpropyl)octadeca-2,4-dienimidic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCCCCCCCC)=C(\[H])/C(/[H])=C(\[H])C(O)=NCC(C)C

InChI Identifier

InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)/b17-16+,19-18+

InChI Key

QQCGKIZHTJLRNN-NBRVCOCJSA-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

Not Available

Exogenous (HMDB: HMDB0302880)

Food

Herb and spice

Spice

Pepper (Spice) (FooDB: FOOD00139)

Not Available

Cyclooxygenase 1 inhibitor (HMDB: HMDB0302880)
EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor (HMDB: HMDB0302880)

Enzyme inhibitor

Cyclooxygenase inhibitor (HMDB: HMDB0302880)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	8.61	ALOGPS
logP	7.62	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	5.44	ChemAxon
pKa (Strongest Basic)	7.39	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	16	ChemAxon
Refractivity	109.48 m³·mol⁻¹	ChemAxon
Polarizability	45.74 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
AllCCS	[M+H]+	196.165	32859911
AllCCS	[M+H-H2O]+	193.604	32859911
AllCCS	[M+Na]+	199.21	32859911
AllCCS	[M+NH4]+	198.531	32859911
AllCCS	[M-H]-	190.813	32859911
AllCCS	[M+Na-2H]-	193.071	32859911
AllCCS	[M+HCOO]-	195.709	32859911
DeepCCS	[M+H]+	209.746	30932474
DeepCCS	[M-H]-	206.15	30932474
DeepCCS	[M-2H]-	242.27	30932474
DeepCCS	[M+Na]+	218.561	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	27.6758 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.58 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3592.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	735.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	288.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	372.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	645.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1148.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1020.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	91.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2358.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	731.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2070.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	848.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	577.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	636.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	657.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.6 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Isobutyloctadeca-trans-2-trans-4-dienamide 10V, Positive-QTOF	splash10-00di-9003000000-8755c92234a148c2a5c8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Isobutyloctadeca-trans-2-trans-4-dienamide 20V, Positive-QTOF	splash10-00di-9010000000-967de2a83b732a435caa	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Isobutyloctadeca-trans-2-trans-4-dienamide 40V, Positive-QTOF	splash10-0a4i-9000000000-25d6c24a2e67489f15d7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Isobutyloctadeca-trans-2-trans-4-dienamide 10V, Negative-QTOF	splash10-001i-1029000000-dfdc38c6db0c27fda3e9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Isobutyloctadeca-trans-2-trans-4-dienamide 20V, Negative-QTOF	splash10-008i-4095000000-e0ef2ff530ec9f9eb3f9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Isobutyloctadeca-trans-2-trans-4-dienamide 40V, Negative-QTOF	splash10-006x-9080000000-92135be03b72075276b0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Isobutyloctadeca-trans-2-trans-4-dienamide 10V, Positive-QTOF	splash10-000i-3039000000-e6624c94dfbaf289c30a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Isobutyloctadeca-trans-2-trans-4-dienamide 20V, Positive-QTOF	splash10-00di-9041000000-fd3643a756ea279813a5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Isobutyloctadeca-trans-2-trans-4-dienamide 40V, Positive-QTOF	splash10-05fr-9100000000-9da0c1baf1d8b91ab0fc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Isobutyloctadeca-trans-2-trans-4-dienamide 10V, Negative-QTOF	splash10-001i-0009000000-258ab6d23fa6c5c4ac7e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Isobutyloctadeca-trans-2-trans-4-dienamide 20V, Negative-QTOF	splash10-00lr-4079000000-39aeadd4bc016a1559c3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Isobutyloctadeca-trans-2-trans-4-dienamide 40V, Negative-QTOF	splash10-03di-2090000000-cea21f26131bf485634b	2021-10-21	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

FDB006647

KNApSAcK ID

C00051696

Chemspider ID

8149826

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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-Isobutyloctadeca-trans-2-trans-4-dienamide (HMDB0302880)

MOL for HMDB0302880 (N-Isobutyloctadeca-trans-2-trans-4-dienamide)

3D MOL for HMDB0302880 (N-Isobutyloctadeca-trans-2-trans-4-dienamide)

3D SDF for HMDB0302880 (N-Isobutyloctadeca-trans-2-trans-4-dienamide)

3D-SDF for HMDB0302880 (N-Isobutyloctadeca-trans-2-trans-4-dienamide)

PDB for HMDB0302880 (N-Isobutyloctadeca-trans-2-trans-4-dienamide)

3D PDB for HMDB0302880 (N-Isobutyloctadeca-trans-2-trans-4-dienamide)

SMILES for HMDB0302880 (N-Isobutyloctadeca-trans-2-trans-4-dienamide)

INCHI for HMDB0302880 (N-Isobutyloctadeca-trans-2-trans-4-dienamide)

Structure for HMDB0302880 (N-Isobutyloctadeca-trans-2-trans-4-dienamide)

3D Structure for HMDB0302880 (N-Isobutyloctadeca-trans-2-trans-4-dienamide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra