Hmdb loader

Showing metabocard for Nonadecenoic acid (HMDB0302287)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 16:36:24 UTC
Update Date2021-09-23 16:36:24 UTC
HMDB IDHMDB0302287
Secondary Accession NumbersNone
Metabolite Identification
Common NameNonadecenoic acid
DescriptionNonadecenoic 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302287 (Nonadecenoic acid)


  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
Download

3D MOL for HMDB0302287 (Nonadecenoic acid)

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
Download

3D SDF for HMDB0302287 (Nonadecenoic acid)


  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

$$$$
Download

3D-SDF for HMDB0302287 (Nonadecenoic acid)

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
Download

PDB for HMDB0302287 (Nonadecenoic acid)

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
Download

3D PDB for HMDB0302287 (Nonadecenoic acid)

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
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SMILES for HMDB0302287 (Nonadecenoic acid)

CCCCCCCCCCCCCCCCC=CC(O)=O
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INCHI for HMDB0302287 (Nonadecenoic acid)

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)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Nonadec-2-enoateGenerator
NonadecenoateGenerator
Chemical FormulaC19H36O2
Average Molecular Weight296.495
Monoisotopic Molecular Weight296.271530399
IUPAC Namenonadec-2-enoic acid
Traditional Namenonadec-2-enoic acid
CAS Registry NumberNot 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 KeyINKQLYSQWHBEGS-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentLong-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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP8.39ALOGPS
logP7.59ChemAxon
logS-6.8ALOGPS
pKa (Strongest Acidic)5.03ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity91.98 m³·mol⁻¹ChemAxon
Polarizability40.16 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+184.5132859911
AllCCS[M+H-H2O]+181.61332859911
AllCCS[M+Na]+187.96232859911
AllCCS[M+NH4]+187.19132859911
AllCCS[M-H]-182.33432859911
AllCCS[M+Na-2H]-183.88832859911
AllCCS[M+HCOO]-185.75132859911
DeepCCS[M+H]+178.10330932474
DeepCCS[M-H]-174.08430932474
DeepCCS[M-2H]-211.29230932474
DeepCCS[M+Na]+187.20430932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonadecenoic acid 10V, Positive-QTOFsplash10-002b-0090000000-16fbeb248a0d518fb7ab2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonadecenoic acid 20V, Positive-QTOFsplash10-0f9i-2490000000-5ad92e56b04c3e2154bd2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonadecenoic acid 40V, Positive-QTOFsplash10-000f-6920000000-9e81831859ec6f69bd6e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonadecenoic acid 10V, Negative-QTOFsplash10-0002-0090000000-51e1a5e8bb94bce280592016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonadecenoic acid 20V, Negative-QTOFsplash10-0f6t-0090000000-a724a6ec98b3a7b76a7f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonadecenoic acid 40V, Negative-QTOFsplash10-052g-9250000000-34961bfa26d5113be4d02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonadecenoic acid 10V, Positive-QTOFsplash10-002b-1190000000-5799f609d7e047de81db2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonadecenoic acid 20V, Positive-QTOFsplash10-0adj-9650000000-eff299228aadfaa401902021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonadecenoic acid 40V, Positive-QTOFsplash10-0a4l-9100000000-9f1d6eb5bbfc6e8da8e72021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonadecenoic acid 10V, Negative-QTOFsplash10-0002-0090000000-8f2d43e40225ebcec9232021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonadecenoic acid 20V, Negative-QTOFsplash10-002b-0090000000-368c1b186b3b09531a352021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonadecenoic acid 40V, Negative-QTOFsplash10-0007-9250000000-135718ed70ba6d381d932021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB004044
KNApSAcK IDNot Available
Chemspider ID21237871
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53925385
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available