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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 19:49:00 UTC

Update Date

2021-09-23 19:49:01 UTC

HMDB ID

HMDB0302693

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Heptadecadienoic acid

Description

Heptadecadienoic acid is also known as heptadecadienoate. Heptadecadienoic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Heptadecadienoic acid can be found in black walnut and dandelion, which makes heptadecadienoic acid a potential biomarker for the consumption of these food products.

Structure

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

HMDB0302693
     RDKit          3D
Heptadecadienoic acid
 49 48  0  0  0  0  0  0  0  0999 V2000
   -3.8993    0.7662   -3.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0056    0.1612   -2.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9246    0.9925   -1.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0538    0.3995    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7096    0.3229    0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1022    1.6892    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7702    1.5736    1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7894    0.6954    0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4810    0.6968    1.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646   -0.1390    1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120   -1.5751    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483   -2.2536    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668   -2.0660    1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676   -1.4494    0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9577   -0.8591   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0749   -0.2398   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -0.0324    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2765   -0.4023    1.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3006    0.6751   -0.3482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8594    0.4980   -4.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7947    1.8622   -3.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0704    0.2604   -4.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669    0.1399   -1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4013   -0.8623   -2.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9351    1.0687   -1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5584    2.0382   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4614   -0.6492   -0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7493    1.0218    0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8232   -0.1487    1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0936   -0.3544    0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7275    2.3915    1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9361    2.1302   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3377    2.5921    1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651    1.1695    2.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1933   -0.3220    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5542    1.1775   -0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412    0.3439    2.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476    1.7394    1.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701   -0.0355    1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7969    0.2780    0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124   -1.6908    0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992   -2.1112    1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2222   -3.3364    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164   -1.7677   -0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4840   -2.4743    2.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4106   -1.3942    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1816   -0.9368   -1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1434    0.1609   -1.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1322    1.6841   -0.4475 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  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 19 49  1  0
M  END


  Mrv1533007131513422D          

 19 18  0  0  0  0            999 V2000
    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
   16.9046    3.9849    0.0000 C   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
   17.6190    3.5724    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  2  0  0  0  0
 14 15  1  4  0  0  0
 16 15  2  0  0  0  0
 16 17  1  4  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302693

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h13-16H,2-12H2,1H3,(H,18,19)

> <INCHI_KEY>
UINYXDFNICMOQJ-UHFFFAOYSA-N

> <FORMULA>
C17H30O2

> <MOLECULAR_WEIGHT>
266.425

> <EXACT_MASS>
266.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
35.29803211101081

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptadeca-2,4-dienoic acid

> <ALOGPS_LOGP>
7.34

> <JCHEM_LOGP>
6.337053275666667

> <ALOGPS_LOGS>
-6.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.944465468321384

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
83.89449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptadeca-2,4-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302693
     RDKit          3D
Heptadecadienoic acid
 49 48  0  0  0  0  0  0  0  0999 V2000
   -3.8993    0.7662   -3.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0056    0.1612   -2.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9246    0.9925   -1.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0538    0.3995    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7096    0.3229    0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1022    1.6892    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7702    1.5736    1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7894    0.6954    0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4810    0.6968    1.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646   -0.1390    1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120   -1.5751    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483   -2.2536    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668   -2.0660    1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676   -1.4494    0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9577   -0.8591   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0749   -0.2398   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -0.0324    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2765   -0.4023    1.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3006    0.6751   -0.3482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8594    0.4980   -4.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7947    1.8622   -3.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0704    0.2604   -4.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669    0.1399   -1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4013   -0.8623   -2.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9351    1.0687   -1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5584    2.0382   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4614   -0.6492   -0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7493    1.0218    0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8232   -0.1487    1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0936   -0.3544    0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7275    2.3915    1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9361    2.1302   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3377    2.5921    1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651    1.1695    2.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1933   -0.3220    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5542    1.1775   -0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412    0.3439    2.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476    1.7394    1.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701   -0.0355    1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7969    0.2780    0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124   -1.6908    0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992   -2.1112    1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2222   -3.3364    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164   -1.7677   -0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4840   -2.4743    2.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4106   -1.3942    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1816   -0.9368   -1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1434    0.1609   -1.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1322    1.6841   -0.4475 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  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 19 49  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      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.220   7.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.554   6.668   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.888   7.438   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.222   6.668   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      31.555   7.438   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      31.555   8.978   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      32.889   6.668   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   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

COMPND    HMDB0302693
HETATM    1  C1  UNL     1      -3.899   0.766  -3.589  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.006   0.161  -2.188  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.925   0.992  -1.326  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.054   0.400   0.045  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.710   0.323   0.717  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.102   1.689   0.838  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.770   1.574   1.546  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.789   0.695   0.806  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.481   0.697   1.633  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.565  -0.139   1.026  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.212  -1.575   0.857  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.448  -2.254   0.223  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.567  -2.066   1.152  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.668  -1.449   0.859  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.958  -0.859  -0.415  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.075  -0.240  -0.691  1.00  0.00           C  
HETATM   17  C17 UNL     1       7.174  -0.032   0.163  1.00  0.00           C  
HETATM   18  O1  UNL     1       7.277  -0.402   1.333  1.00  0.00           O  
HETATM   19  O2  UNL     1       8.301   0.675  -0.348  1.00  0.00           O  
HETATM   20  H1  UNL     1      -4.859   0.498  -4.103  1.00  0.00           H  
HETATM   21  H2  UNL     1      -3.795   1.862  -3.525  1.00  0.00           H  
HETATM   22  H3  UNL     1      -3.070   0.260  -4.095  1.00  0.00           H  
HETATM   23  H4  UNL     1      -2.967   0.140  -1.810  1.00  0.00           H  
HETATM   24  H5  UNL     1      -4.401  -0.862  -2.220  1.00  0.00           H  
HETATM   25  H6  UNL     1      -5.935   1.069  -1.813  1.00  0.00           H  
HETATM   26  H7  UNL     1      -4.558   2.038  -1.307  1.00  0.00           H  
HETATM   27  H8  UNL     1      -5.461  -0.649  -0.048  1.00  0.00           H  
HETATM   28  H9  UNL     1      -5.749   1.022   0.664  1.00  0.00           H  
HETATM   29  H10 UNL     1      -3.823  -0.149   1.733  1.00  0.00           H  
HETATM   30  H11 UNL     1      -3.094  -0.354   0.095  1.00  0.00           H  
HETATM   31  H12 UNL     1      -3.727   2.392   1.389  1.00  0.00           H  
HETATM   32  H13 UNL     1      -2.936   2.130  -0.182  1.00  0.00           H  
HETATM   33  H14 UNL     1      -1.338   2.592   1.741  1.00  0.00           H  
HETATM   34  H15 UNL     1      -1.965   1.169   2.582  1.00  0.00           H  
HETATM   35  H16 UNL     1      -1.193  -0.322   0.702  1.00  0.00           H  
HETATM   36  H17 UNL     1      -0.554   1.177  -0.163  1.00  0.00           H  
HETATM   37  H18 UNL     1       0.241   0.344   2.654  1.00  0.00           H  
HETATM   38  H19 UNL     1       0.848   1.739   1.727  1.00  0.00           H  
HETATM   39  H20 UNL     1       2.470  -0.035   1.643  1.00  0.00           H  
HETATM   40  H21 UNL     1       1.797   0.278   0.022  1.00  0.00           H  
HETATM   41  H22 UNL     1       0.412  -1.691   0.091  1.00  0.00           H  
HETATM   42  H23 UNL     1       0.999  -2.111   1.781  1.00  0.00           H  
HETATM   43  H24 UNL     1       2.222  -3.336   0.057  1.00  0.00           H  
HETATM   44  H25 UNL     1       2.616  -1.768  -0.723  1.00  0.00           H  
HETATM   45  H26 UNL     1       3.484  -2.474   2.185  1.00  0.00           H  
HETATM   46  H27 UNL     1       5.411  -1.394   1.671  1.00  0.00           H  
HETATM   47  H28 UNL     1       4.182  -0.937  -1.215  1.00  0.00           H  
HETATM   48  H29 UNL     1       6.143   0.161  -1.723  1.00  0.00           H  
HETATM   49  H30 UNL     1       8.132   1.684  -0.448  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   23   24
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8   33   34
CONECT    8    9   35   36
CONECT    9   10   37   38
CONECT   10   11   39   40
CONECT   11   12   41   42
CONECT   12   13   43   44
CONECT   13   14   14   45
CONECT   14   15   46
CONECT   15   16   16   47
CONECT   16   17   48
CONECT   17   18   18   19
CONECT   19   49
END

HMDB0302693
     RDKit          3D
Heptadecadienoic acid
 49 48  0  0  0  0  0  0  0  0999 V2000
   -3.8993    0.7662   -3.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0056    0.1612   -2.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9246    0.9925   -1.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0538    0.3995    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7096    0.3229    0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1022    1.6892    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7702    1.5736    1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7894    0.6954    0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4810    0.6968    1.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646   -0.1390    1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120   -1.5751    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483   -2.2536    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668   -2.0660    1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676   -1.4494    0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9577   -0.8591   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0749   -0.2398   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -0.0324    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2765   -0.4023    1.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3006    0.6751   -0.3482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8594    0.4980   -4.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7947    1.8622   -3.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0704    0.2604   -4.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669    0.1399   -1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4013   -0.8623   -2.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9351    1.0687   -1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5584    2.0382   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4614   -0.6492   -0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7493    1.0218    0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8232   -0.1487    1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0936   -0.3544    0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7275    2.3915    1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9361    2.1302   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3377    2.5921    1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651    1.1695    2.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1933   -0.3220    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5542    1.1775   -0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412    0.3439    2.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476    1.7394    1.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701   -0.0355    1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7969    0.2780    0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124   -1.6908    0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992   -2.1112    1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2222   -3.3364    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164   -1.7677   -0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4840   -2.4743    2.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4106   -1.3942    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1816   -0.9368   -1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1434    0.1609   -1.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1322    1.6841   -0.4475 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  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 19 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Heptadeca-2,4-dienoate	Generator
Heptadecadienoate	Generator

Chemical Formula

C₁₇H₃₀O₂

Average Molecular Weight

266.425

Monoisotopic Molecular Weight

266.224580206

IUPAC Name

heptadeca-2,4-dienoic acid

Traditional Name

heptadeca-2,4-dienoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC=CC=CC(O)=O

InChI Identifier

InChI=1S/C17H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h13-16H,2-12H2,1H3,(H,18,19)

InChI Key

UINYXDFNICMOQJ-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

Dandelion (FooDB: FOOD00181)

Nut

Black walnut (FooDB: FOOD00093)

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	7.34	ALOGPS
logP	6.34	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	4.94	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	13	ChemAxon
Refractivity	83.89 m³·mol⁻¹	ChemAxon
Polarizability	35.3 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]+	172.561	32859911
AllCCS	[M+H-H2O]+	169.369	32859911
AllCCS	[M+Na]+	176.373	32859911
AllCCS	[M+NH4]+	175.522	32859911
AllCCS	[M-H]-	173.925	32859911
AllCCS	[M+Na-2H]-	175.284	32859911
AllCCS	[M+HCOO]-	176.921	32859911
DeepCCS	[M+H]+	168.204	30932474
DeepCCS	[M-H]-	164.184	30932474
DeepCCS	[M-2H]-	201.816	30932474
DeepCCS	[M+Na]+	177.483	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 - Heptadecadienoic acid 10V, Positive-QTOF	splash10-014j-0090000000-f9abf3d90def2ed00200	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptadecadienoic acid 20V, Positive-QTOF	splash10-0ab9-3590000000-3154a4d86576a477ae02	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptadecadienoic acid 40V, Positive-QTOF	splash10-052f-9810000000-78d74f9c3b46f7c81c37	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptadecadienoic acid 10V, Negative-QTOF	splash10-014i-0090000000-70149c1a38c36438df66	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptadecadienoic acid 20V, Negative-QTOF	splash10-01b9-0090000000-b18e61c4ce2d205967eb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptadecadienoic acid 40V, Negative-QTOF	splash10-05mo-9350000000-05840232d426b7bbbe49	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptadecadienoic acid 10V, Positive-QTOF	splash10-014j-3490000000-35c32e8a8c9f346457a1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptadecadienoic acid 20V, Positive-QTOF	splash10-0592-9520000000-1ec0c7f0d29dc6e95c2b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptadecadienoic acid 40V, Positive-QTOF	splash10-0a4l-9100000000-1e330d35eadae50e10da	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptadecadienoic acid 10V, Negative-QTOF	splash10-014i-0090000000-25073d3e1a781ee22800	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptadecadienoic acid 20V, Negative-QTOF	splash10-014j-0090000000-cd51d47883a27de597b4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptadecadienoic acid 40V, Negative-QTOF	splash10-0006-9820000000-34c2a1def7232c0488f5	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

FDB005836

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54355075

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 Heptadecadienoic acid (HMDB0302693)

MOL for HMDB0302693 (Heptadecadienoic acid)

3D MOL for HMDB0302693 (Heptadecadienoic acid)

3D SDF for HMDB0302693 (Heptadecadienoic acid)

3D-SDF for HMDB0302693 (Heptadecadienoic acid)

PDB for HMDB0302693 (Heptadecadienoic acid)

3D PDB for HMDB0302693 (Heptadecadienoic acid)

SMILES for HMDB0302693 (Heptadecadienoic acid)

INCHI for HMDB0302693 (Heptadecadienoic acid)

Structure for HMDB0302693 (Heptadecadienoic acid)

3D Structure for HMDB0302693 (Heptadecadienoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra