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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 16:36:24 UTC

Update Date

2021-09-23 16:36:24 UTC

HMDB ID

HMDB0302287

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Nonadecenoic acid

Description

Nonadecenoic acid, also known as nonadecenoate, is a member of the class of compounds known as long-chain fatty acids. Long-chain fatty acids are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Nonadecenoic acid is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Nonadecenoic acid can be found in peanut, which makes nonadecenoic acid a potential biomarker for the consumption of this food product.

Structure

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

HMDB0302287
     RDKit          3D
Nonadecenoic acid
 57 56  0  0  0  0  0  0  0  0999 V2000
   -5.2012    2.2537   -2.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3611    1.8581   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4234    0.3485   -0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5898   -0.0967    0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4384    0.3830    1.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485   -0.1653    1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908   -1.6593    1.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043   -2.2710    0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6138   -1.8837   -0.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3321   -2.5331   -1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608   -2.1358   -0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377   -0.6556   -0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2151   -0.1493    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5153   -0.7580   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6931   -0.2598    0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8893    1.2183    0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0973    1.5420    1.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1614    2.1106    0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3077    2.4098    1.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2893    2.1252    2.8398 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4157    3.0093    1.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697    1.4369   -2.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5824    3.1792   -2.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1834    2.5000   -2.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2457    2.2910   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3926    2.1829   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5507   -0.1101   -1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3125    0.0025   -1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5578    0.3329    1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7336   -1.1827    0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5350   -0.0226    2.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4279    1.5047    1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818    0.2469    0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2726    0.1758    1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9944   -2.0885    0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3324   -2.0286    2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9898   -3.3685    0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0884   -1.8405    1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4099   -2.2902   -1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656   -0.7927   -0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4447   -3.6342   -1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1399   -2.1652   -2.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416   -2.7047   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -2.4663    0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708   -0.3048   -1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1372   -0.1862   -0.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106   -0.2938    1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2829    0.9423    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7153   -0.5233   -1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173   -1.8654   -0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5657   -0.5091    1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6401   -0.7541    0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0497    1.7828    0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0722    1.5494   -0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0750    1.2926    2.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1612    2.3548   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3516    2.6660    1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 18 56  1  0
 21 57  1  0
M  END

  Mrv1533007131513342D          

 21 20  0  0  0  0            999 V2000
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  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  1  0  0  0  0
 18 17  2  0  0  0  0
 18 19  1  4  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302287

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCC=CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h17-18H,2-16H2,1H3,(H,20,21)

> <INCHI_KEY>
INKQLYSQWHBEGS-UHFFFAOYSA-N

> <FORMULA>
C19H36O2

> <MOLECULAR_WEIGHT>
296.495

> <EXACT_MASS>
296.271530399

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.155301800965404

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nonadec-2-enoic acid

> <ALOGPS_LOGP>
8.39

> <JCHEM_LOGP>
7.588112262333334

> <ALOGPS_LOGS>
-6.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.0255044264493

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
91.97989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.42e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nonadec-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302287
     RDKit          3D
Nonadecenoic acid
 57 56  0  0  0  0  0  0  0  0999 V2000
   -5.2012    2.2537   -2.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3611    1.8581   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4234    0.3485   -0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5898   -0.0967    0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4384    0.3830    1.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485   -0.1653    1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908   -1.6593    1.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043   -2.2710    0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6138   -1.8837   -0.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3321   -2.5331   -1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608   -2.1358   -0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377   -0.6556   -0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2151   -0.1493    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5153   -0.7580   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6931   -0.2598    0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8893    1.2183    0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0973    1.5420    1.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1614    2.1106    0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3077    2.4098    1.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2893    2.1252    2.8398 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4157    3.0093    1.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697    1.4369   -2.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5824    3.1792   -2.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1834    2.5000   -2.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2457    2.2910   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3926    2.1829   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5507   -0.1101   -1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3125    0.0025   -1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5578    0.3329    1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7336   -1.1827    0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5350   -0.0226    2.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4279    1.5047    1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818    0.2469    0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2726    0.1758    1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9944   -2.0885    0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3324   -2.0286    2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9898   -3.3685    0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0884   -1.8405    1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4099   -2.2902   -1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656   -0.7927   -0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4447   -3.6342   -1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1399   -2.1652   -2.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416   -2.7047   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -2.4663    0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708   -0.3048   -1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1372   -0.1862   -0.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106   -0.2938    1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2829    0.9423    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7153   -0.5233   -1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173   -1.8654   -0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5657   -0.5091    1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6401   -0.7541    0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0497    1.7828    0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0722    1.5494   -0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0750    1.2926    2.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1612    2.3548   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3516    2.6660    1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 18 56  1  0
 21 57  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      14.836  10.106   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.840  10.106   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.175  10.106   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.509   9.336   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.843  10.106   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      38.843  11.646   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      40.176   9.336   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0302287
HETATM    1  C1  UNL     1      -5.201   2.254  -2.218  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.361   1.858  -0.751  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.423   0.349  -0.689  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.590  -0.097   0.747  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.438   0.383   1.579  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.149  -0.165   1.033  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.191  -1.659   1.063  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.904  -2.271   0.537  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.614  -1.884  -0.884  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.332  -2.533  -1.329  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.861  -2.136  -0.493  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.038  -0.656  -0.584  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.215  -0.149   0.216  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.515  -0.758  -0.245  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.693  -0.260   0.544  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.889   1.218   0.463  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.097   1.542   1.301  1.00  0.00           C  
HETATM   18  C18 UNL     1       7.161   2.111   0.797  1.00  0.00           C  
HETATM   19  C19 UNL     1       8.308   2.410   1.627  1.00  0.00           C  
HETATM   20  O1  UNL     1       8.289   2.125   2.840  1.00  0.00           O  
HETATM   21  O2  UNL     1       9.416   3.009   1.069  1.00  0.00           O  
HETATM   22  H1  UNL     1      -4.670   1.437  -2.716  1.00  0.00           H  
HETATM   23  H2  UNL     1      -4.582   3.179  -2.304  1.00  0.00           H  
HETATM   24  H3  UNL     1      -6.183   2.500  -2.682  1.00  0.00           H  
HETATM   25  H4  UNL     1      -6.246   2.291  -0.283  1.00  0.00           H  
HETATM   26  H5  UNL     1      -4.393   2.183  -0.271  1.00  0.00           H  
HETATM   27  H6  UNL     1      -4.551  -0.110  -1.183  1.00  0.00           H  
HETATM   28  H7  UNL     1      -6.312   0.003  -1.305  1.00  0.00           H  
HETATM   29  H8  UNL     1      -6.558   0.333   1.140  1.00  0.00           H  
HETATM   30  H9  UNL     1      -5.734  -1.183   0.763  1.00  0.00           H  
HETATM   31  H10 UNL     1      -4.535  -0.023   2.617  1.00  0.00           H  
HETATM   32  H11 UNL     1      -4.428   1.505   1.631  1.00  0.00           H  
HETATM   33  H12 UNL     1      -2.982   0.247   0.021  1.00  0.00           H  
HETATM   34  H13 UNL     1      -2.273   0.176   1.657  1.00  0.00           H  
HETATM   35  H14 UNL     1      -3.994  -2.088   0.428  1.00  0.00           H  
HETATM   36  H15 UNL     1      -3.332  -2.029   2.094  1.00  0.00           H  
HETATM   37  H16 UNL     1      -1.990  -3.368   0.635  1.00  0.00           H  
HETATM   38  H17 UNL     1      -1.088  -1.841   1.175  1.00  0.00           H  
HETATM   39  H18 UNL     1      -2.410  -2.290  -1.570  1.00  0.00           H  
HETATM   40  H19 UNL     1      -1.566  -0.793  -0.998  1.00  0.00           H  
HETATM   41  H20 UNL     1      -0.445  -3.634  -1.400  1.00  0.00           H  
HETATM   42  H21 UNL     1      -0.140  -2.165  -2.373  1.00  0.00           H  
HETATM   43  H22 UNL     1       1.742  -2.705  -0.861  1.00  0.00           H  
HETATM   44  H23 UNL     1       0.740  -2.466   0.566  1.00  0.00           H  
HETATM   45  H24 UNL     1       1.071  -0.305  -1.612  1.00  0.00           H  
HETATM   46  H25 UNL     1       0.137  -0.186  -0.098  1.00  0.00           H  
HETATM   47  H26 UNL     1       2.011  -0.294   1.271  1.00  0.00           H  
HETATM   48  H27 UNL     1       2.283   0.942   0.024  1.00  0.00           H  
HETATM   49  H28 UNL     1       3.715  -0.523  -1.311  1.00  0.00           H  
HETATM   50  H29 UNL     1       3.517  -1.865  -0.171  1.00  0.00           H  
HETATM   51  H30 UNL     1       4.566  -0.509   1.638  1.00  0.00           H  
HETATM   52  H31 UNL     1       5.640  -0.754   0.251  1.00  0.00           H  
HETATM   53  H32 UNL     1       4.050   1.783   0.955  1.00  0.00           H  
HETATM   54  H33 UNL     1       5.072   1.549  -0.561  1.00  0.00           H  
HETATM   55  H34 UNL     1       6.075   1.293   2.352  1.00  0.00           H  
HETATM   56  H35 UNL     1       7.161   2.355  -0.274  1.00  0.00           H  
HETATM   57  H36 UNL     1      10.352   2.666   1.100  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7   33   34
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   39   40
CONECT   10   11   41   42
CONECT   11   12   43   44
CONECT   12   13   45   46
CONECT   13   14   47   48
CONECT   14   15   49   50
CONECT   15   16   51   52
CONECT   16   17   53   54
CONECT   17   18   18   55
CONECT   18   19   56
CONECT   19   20   20   21
CONECT   21   57
END

HMDB0302287
     RDKit          3D
Nonadecenoic acid
 57 56  0  0  0  0  0  0  0  0999 V2000
   -5.2012    2.2537   -2.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3611    1.8581   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4234    0.3485   -0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5898   -0.0967    0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4384    0.3830    1.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485   -0.1653    1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908   -1.6593    1.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043   -2.2710    0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6138   -1.8837   -0.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3321   -2.5331   -1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608   -2.1358   -0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377   -0.6556   -0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2151   -0.1493    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5153   -0.7580   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6931   -0.2598    0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8893    1.2183    0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0973    1.5420    1.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1614    2.1106    0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3077    2.4098    1.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2893    2.1252    2.8398 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4157    3.0093    1.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697    1.4369   -2.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5824    3.1792   -2.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1834    2.5000   -2.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2457    2.2910   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3926    2.1829   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5507   -0.1101   -1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3125    0.0025   -1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5578    0.3329    1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7336   -1.1827    0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5350   -0.0226    2.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4279    1.5047    1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818    0.2469    0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2726    0.1758    1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9944   -2.0885    0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3324   -2.0286    2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9898   -3.3685    0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0884   -1.8405    1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4099   -2.2902   -1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656   -0.7927   -0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4447   -3.6342   -1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1399   -2.1652   -2.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416   -2.7047   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -2.4663    0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708   -0.3048   -1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1372   -0.1862   -0.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106   -0.2938    1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2829    0.9423    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7153   -0.5233   -1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173   -1.8654   -0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5657   -0.5091    1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6401   -0.7541    0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0497    1.7828    0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0722    1.5494   -0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0750    1.2926    2.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1612    2.3548   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3516    2.6660    1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 18 56  1  0
 21 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Nonadec-2-enoate	Generator
Nonadecenoate	Generator

Chemical Formula

C₁₉H₃₆O₂

Average Molecular Weight

296.495

Monoisotopic Molecular Weight

296.271530399

IUPAC Name

nonadec-2-enoic acid

Traditional Name

nonadec-2-enoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCC=CC(O)=O

InChI Identifier

InChI=1S/C19H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h17-18H,2-16H2,1H3,(H,20,21)

InChI Key

INKQLYSQWHBEGS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Unsaturated fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302287)

Food

Nut

Peanut (FooDB: FOOD00016)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	8.39	ALOGPS
logP	7.59	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	5.03	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	91.98 m³·mol⁻¹	ChemAxon
Polarizability	40.16 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]+	184.51	32859911
AllCCS	[M+H-H2O]+	181.613	32859911
AllCCS	[M+Na]+	187.962	32859911
AllCCS	[M+NH4]+	187.191	32859911
AllCCS	[M-H]-	182.334	32859911
AllCCS	[M+Na-2H]-	183.888	32859911
AllCCS	[M+HCOO]-	185.751	32859911
DeepCCS	[M+H]+	178.103	30932474
DeepCCS	[M-H]-	174.084	30932474
DeepCCS	[M-2H]-	211.292	30932474
DeepCCS	[M+Na]+	187.204	30932474

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 - Nonadecenoic acid 10V, Positive-QTOF	splash10-002b-0090000000-16fbeb248a0d518fb7ab	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonadecenoic acid 20V, Positive-QTOF	splash10-0f9i-2490000000-5ad92e56b04c3e2154bd	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonadecenoic acid 40V, Positive-QTOF	splash10-000f-6920000000-9e81831859ec6f69bd6e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonadecenoic acid 10V, Negative-QTOF	splash10-0002-0090000000-51e1a5e8bb94bce28059	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonadecenoic acid 20V, Negative-QTOF	splash10-0f6t-0090000000-a724a6ec98b3a7b76a7f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonadecenoic acid 40V, Negative-QTOF	splash10-052g-9250000000-34961bfa26d5113be4d0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonadecenoic acid 10V, Positive-QTOF	splash10-002b-1190000000-5799f609d7e047de81db	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonadecenoic acid 20V, Positive-QTOF	splash10-0adj-9650000000-eff299228aadfaa40190	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonadecenoic acid 40V, Positive-QTOF	splash10-0a4l-9100000000-9f1d6eb5bbfc6e8da8e7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonadecenoic acid 10V, Negative-QTOF	splash10-0002-0090000000-8f2d43e40225ebcec923	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonadecenoic acid 20V, Negative-QTOF	splash10-002b-0090000000-368c1b186b3b09531a35	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonadecenoic acid 40V, Negative-QTOF	splash10-0007-9250000000-135718ed70ba6d381d93	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

FDB004044

KNApSAcK ID

Not Available

Chemspider ID

21237871

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53925385

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 Nonadecenoic acid (HMDB0302287)

MOL for HMDB0302287 (Nonadecenoic acid)

3D MOL for HMDB0302287 (Nonadecenoic acid)

3D SDF for HMDB0302287 (Nonadecenoic acid)

3D-SDF for HMDB0302287 (Nonadecenoic acid)

PDB for HMDB0302287 (Nonadecenoic acid)

3D PDB for HMDB0302287 (Nonadecenoic acid)

SMILES for HMDB0302287 (Nonadecenoic acid)

INCHI for HMDB0302287 (Nonadecenoic acid)

Structure for HMDB0302287 (Nonadecenoic acid)

3D Structure for HMDB0302287 (Nonadecenoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra