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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 19:12:45 UTC

Update Date

2021-09-23 19:12:45 UTC

HMDB ID

HMDB0302623

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pentadecenoic acid

Description

Pentadecenoic acid, also known as pentadecenoate, 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. Pentadecenoic acid is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Pentadecenoic acid can be found in black elderberry, black walnut, and common buckwheat, which makes pentadecenoic acid a potential biomarker for the consumption of these food products.

Structure

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

HMDB0302623
     RDKit          3D
Pentadecenoic acid
 45 44  0  0  0  0  0  0  0  0999 V2000
   -5.8078    2.2216    0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4458    1.2217   -0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0857    0.6466   -0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6126   -0.3591   -1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2572   -0.8805   -1.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408   -1.5364    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0111   -2.1128    0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0567   -1.0656    0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758   -1.6864    1.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783   -0.6641    1.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7238   -0.0047    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8360    1.0335    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1025    0.4413    0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    0.3950   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5443    0.9461   -1.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7406    0.8069   -1.8562 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6699    1.6163   -2.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7364    3.2667   -0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0845    2.2097    1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8406    2.0942    0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2107    0.4111   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4770    1.6330   -1.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3835    1.4882   -0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2382    0.1964    0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3394   -1.1913   -1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5134    0.1029   -2.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402   -1.5821   -1.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5189   -0.0325   -1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0765   -2.3568    0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121   -0.7682    1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1510   -2.5439    1.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175   -2.9262   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183   -0.6370   -0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2636   -0.2488    1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6416   -2.4954    0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702   -2.1829    2.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856    0.1439    2.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758   -1.0963    1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -0.6935   -0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8227    0.5751   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5152    1.8756    0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9122    1.4582   -0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0862   -0.0447    1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162   -0.1130    0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8710    2.4381   -2.7485 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  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 17 45  1  0
M  END


  Mrv1533007131513392D          

 17 16  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
   15.4756    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    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
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302623

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h13-14H,2-12H2,1H3,(H,16,17)

> <INCHI_KEY>
HOGWBMWOBRRKCD-UHFFFAOYSA-N

> <FORMULA>
C15H28O2

> <MOLECULAR_WEIGHT>
240.387

> <EXACT_MASS>
240.208930142

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
31.59954052567244

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentadec-2-enoic acid

> <ALOGPS_LOGP>
6.74

> <JCHEM_LOGP>
5.809837602333333

> <ALOGPS_LOGS>
-5.73

> <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>
73.57589999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.51e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentadec-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302623
     RDKit          3D
Pentadecenoic acid
 45 44  0  0  0  0  0  0  0  0999 V2000
   -5.8078    2.2216    0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4458    1.2217   -0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0857    0.6466   -0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6126   -0.3591   -1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2572   -0.8805   -1.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408   -1.5364    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0111   -2.1128    0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0567   -1.0656    0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758   -1.6864    1.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783   -0.6641    1.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7238   -0.0047    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8360    1.0335    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1025    0.4413    0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    0.3950   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5443    0.9461   -1.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7406    0.8069   -1.8562 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6699    1.6163   -2.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7364    3.2667   -0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0845    2.2097    1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8406    2.0942    0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2107    0.4111   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4770    1.6330   -1.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3835    1.4882   -0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2382    0.1964    0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3394   -1.1913   -1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5134    0.1029   -2.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402   -1.5821   -1.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5189   -0.0325   -1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0765   -2.3568    0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121   -0.7682    1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1510   -2.5439    1.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175   -2.9262   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183   -0.6370   -0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2636   -0.2488    1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6416   -2.4954    0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702   -2.1829    2.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856    0.1439    2.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758   -1.0963    1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -0.6935   -0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8227    0.5751   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5152    1.8756    0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9122    1.4582   -0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0862   -0.0447    1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162   -0.1130    0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8710    2.4381   -2.7485 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  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 17 45  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  O   UNK     0      28.888   8.978   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      30.222   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   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0302623
HETATM    1  C1  UNL     1      -5.808   2.222   0.196  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.446   1.222  -0.883  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.086   0.647  -0.511  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.613  -0.359  -1.502  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.257  -0.880  -1.105  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.341  -1.536   0.241  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.011  -2.113   0.677  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.057  -1.066   0.780  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.376  -1.686   1.233  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.478  -0.664   1.358  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.724  -0.005   0.044  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.836   1.033   0.119  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.103   0.441   0.534  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.250   0.395  -0.087  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.544   0.946  -1.392  1.00  0.00           C  
HETATM   16  O1  UNL     1       7.741   0.807  -1.856  1.00  0.00           O  
HETATM   17  O2  UNL     1       5.670   1.616  -2.209  1.00  0.00           O  
HETATM   18  H1  UNL     1      -5.736   3.267  -0.222  1.00  0.00           H  
HETATM   19  H2  UNL     1      -5.085   2.210   1.043  1.00  0.00           H  
HETATM   20  H3  UNL     1      -6.841   2.094   0.570  1.00  0.00           H  
HETATM   21  H4  UNL     1      -6.211   0.411  -0.823  1.00  0.00           H  
HETATM   22  H5  UNL     1      -5.477   1.633  -1.893  1.00  0.00           H  
HETATM   23  H6  UNL     1      -3.383   1.488  -0.436  1.00  0.00           H  
HETATM   24  H7  UNL     1      -4.238   0.196   0.497  1.00  0.00           H  
HETATM   25  H8  UNL     1      -4.339  -1.191  -1.661  1.00  0.00           H  
HETATM   26  H9  UNL     1      -3.513   0.103  -2.526  1.00  0.00           H  
HETATM   27  H10 UNL     1      -1.840  -1.582  -1.859  1.00  0.00           H  
HETATM   28  H11 UNL     1      -1.519  -0.033  -1.037  1.00  0.00           H  
HETATM   29  H12 UNL     1      -3.077  -2.357   0.195  1.00  0.00           H  
HETATM   30  H13 UNL     1      -2.612  -0.768   1.020  1.00  0.00           H  
HETATM   31  H14 UNL     1      -1.151  -2.544   1.694  1.00  0.00           H  
HETATM   32  H15 UNL     1      -0.718  -2.926  -0.017  1.00  0.00           H  
HETATM   33  H16 UNL     1       0.218  -0.637  -0.249  1.00  0.00           H  
HETATM   34  H17 UNL     1      -0.264  -0.249   1.429  1.00  0.00           H  
HETATM   35  H18 UNL     1       1.642  -2.495   0.528  1.00  0.00           H  
HETATM   36  H19 UNL     1       1.170  -2.183   2.207  1.00  0.00           H  
HETATM   37  H20 UNL     1       2.086   0.144   2.047  1.00  0.00           H  
HETATM   38  H21 UNL     1       3.376  -1.096   1.820  1.00  0.00           H  
HETATM   39  H22 UNL     1       2.972  -0.694  -0.775  1.00  0.00           H  
HETATM   40  H23 UNL     1       1.823   0.575  -0.276  1.00  0.00           H  
HETATM   41  H24 UNL     1       3.515   1.876   0.797  1.00  0.00           H  
HETATM   42  H25 UNL     1       3.912   1.458  -0.886  1.00  0.00           H  
HETATM   43  H26 UNL     1       5.086  -0.045   1.538  1.00  0.00           H  
HETATM   44  H27 UNL     1       7.116  -0.113   0.406  1.00  0.00           H  
HETATM   45  H28 UNL     1       5.871   2.438  -2.749  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6   27   28
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9   33   34
CONECT    9   10   35   36
CONECT   10   11   37   38
CONECT   11   12   39   40
CONECT   12   13   41   42
CONECT   13   14   14   43
CONECT   14   15   44
CONECT   15   16   16   17
CONECT   17   45
END

HMDB0302623
     RDKit          3D
Pentadecenoic acid
 45 44  0  0  0  0  0  0  0  0999 V2000
   -5.8078    2.2216    0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4458    1.2217   -0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0857    0.6466   -0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6126   -0.3591   -1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2572   -0.8805   -1.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408   -1.5364    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0111   -2.1128    0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0567   -1.0656    0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758   -1.6864    1.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783   -0.6641    1.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7238   -0.0047    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8360    1.0335    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1025    0.4413    0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    0.3950   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5443    0.9461   -1.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7406    0.8069   -1.8562 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6699    1.6163   -2.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7364    3.2667   -0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0845    2.2097    1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8406    2.0942    0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2107    0.4111   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4770    1.6330   -1.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3835    1.4882   -0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2382    0.1964    0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3394   -1.1913   -1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5134    0.1029   -2.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402   -1.5821   -1.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5189   -0.0325   -1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0765   -2.3568    0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121   -0.7682    1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1510   -2.5439    1.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175   -2.9262   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183   -0.6370   -0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2636   -0.2488    1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6416   -2.4954    0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702   -2.1829    2.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856    0.1439    2.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758   -1.0963    1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -0.6935   -0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8227    0.5751   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5152    1.8756    0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9122    1.4582   -0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0862   -0.0447    1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162   -0.1130    0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8710    2.4381   -2.7485 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  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 17 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Pentadecaenoate	Generator
14-Pentadecenoic acid	MeSH
Pentadecenoic acid	MeSH
Pentadecenoate	Generator

Chemical Formula

C₁₅H₂₈O₂

Average Molecular Weight

240.387

Monoisotopic Molecular Weight

240.208930142

IUPAC Name

pentadec-2-enoic acid

Traditional Name

pentadec-2-enoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC=CC(O)=O

InChI Identifier

InChI=1S/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h13-14H,2-12H2,1H3,(H,16,17)

InChI Key

HOGWBMWOBRRKCD-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

Cereal and cereal product

Cereal

Common buckwheat (FooDB: FOOD00079)

Nut

Black walnut (FooDB: FOOD00093)

Fruit

Berry

Black elderberry (FooDB: FOOD00166)

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	6.74	ALOGPS
logP	5.81	ChemAxon
logS	-5.7	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	12	ChemAxon
Refractivity	73.58 m³·mol⁻¹	ChemAxon
Polarizability	31.6 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]+	165.083	32859911
AllCCS	[M+H-H2O]+	161.734	32859911
AllCCS	[M+Na]+	169.087	32859911
AllCCS	[M+NH4]+	168.193	32859911
AllCCS	[M-H]-	166.676	32859911
AllCCS	[M+Na-2H]-	167.891	32859911
AllCCS	[M+HCOO]-	169.359	32859911
DeepCCS	[M+H]+	160.597	30932474
DeepCCS	[M-H]-	156.574	30932474
DeepCCS	[M-2H]-	193.737	30932474
DeepCCS	[M+Na]+	169.578	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 - Pentadecenoic acid 10V, Positive-QTOF	splash10-006x-0390000000-dae57de9bc0e707312df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecenoic acid 20V, Positive-QTOF	splash10-007n-3920000000-35b3cd0a31c03a92df1f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecenoic acid 40V, Positive-QTOF	splash10-052f-9600000000-66bd546f7bddb741ddec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecenoic acid 10V, Negative-QTOF	splash10-000i-0190000000-159469d7966ffe4abcf1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecenoic acid 20V, Negative-QTOF	splash10-000j-1590000000-d09e1e3a9b030df19fa7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecenoic acid 40V, Negative-QTOF	splash10-0006-9610000000-7474e68cfe6368e81100	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecenoic acid 10V, Positive-QTOF	splash10-008d-9540000000-75ad41390e94cf81c3a0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecenoic acid 20V, Positive-QTOF	splash10-05u2-9200000000-9529a727c1ba0feb363a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecenoic acid 40V, Positive-QTOF	splash10-0a5c-9000000000-9f6aea96eb7117bf4528	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecenoic acid 10V, Negative-QTOF	splash10-000i-0190000000-d0093d8146fbcc17850c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecenoic acid 20V, Negative-QTOF	splash10-0079-0190000000-b576f7d5791f93f1bd20	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecenoic acid 40V, Negative-QTOF	splash10-006x-9610000000-3855d434eb4339a9f59f	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

FDB005443

KNApSAcK ID

Not Available

Chemspider ID

21237893

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53887649

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 Pentadecenoic acid (HMDB0302623)

MOL for HMDB0302623 (Pentadecenoic acid)

3D MOL for HMDB0302623 (Pentadecenoic acid)

3D SDF for HMDB0302623 (Pentadecenoic acid)

3D-SDF for HMDB0302623 (Pentadecenoic acid)

PDB for HMDB0302623 (Pentadecenoic acid)

3D PDB for HMDB0302623 (Pentadecenoic acid)

SMILES for HMDB0302623 (Pentadecenoic acid)

INCHI for HMDB0302623 (Pentadecenoic acid)

Structure for HMDB0302623 (Pentadecenoic acid)

3D Structure for HMDB0302623 (Pentadecenoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra