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Showing metabocard for Pentadecenoic acid (HMDB0302623)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 19:12:45 UTC
Update Date2021-09-23 19:12:45 UTC
HMDB IDHMDB0302623
Secondary Accession NumbersNone
Metabolite Identification
Common NamePentadecenoic acid
DescriptionPentadecenoic 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302623 (Pentadecenoic acid)


  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
Download

3D MOL for HMDB0302623 (Pentadecenoic acid)

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
Download

3D SDF for HMDB0302623 (Pentadecenoic acid)


  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

$$$$
Download

3D-SDF for HMDB0302623 (Pentadecenoic acid)

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
Download

PDB for HMDB0302623 (Pentadecenoic 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      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
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3D PDB for HMDB0302623 (Pentadecenoic acid)

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
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SMILES for HMDB0302623 (Pentadecenoic acid)

CCCCCCCCCCCCC=CC(O)=O
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INCHI for HMDB0302623 (Pentadecenoic acid)

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)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
PentadecaenoateGenerator
14-Pentadecenoic acidMeSH
Pentadecenoic acidMeSH
PentadecenoateGenerator
Chemical FormulaC15H28O2
Average Molecular Weight240.387
Monoisotopic Molecular Weight240.208930142
IUPAC Namepentadec-2-enoic acid
Traditional Namepentadec-2-enoic acid
CAS Registry NumberNot 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 KeyHOGWBMWOBRRKCD-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
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot 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
logP6.74ALOGPS
logP5.81ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)5.03ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity73.58 m³·mol⁻¹ChemAxon
Polarizability31.6 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]+165.08332859911
AllCCS[M+H-H2O]+161.73432859911
AllCCS[M+Na]+169.08732859911
AllCCS[M+NH4]+168.19332859911
AllCCS[M-H]-166.67632859911
AllCCS[M+Na-2H]-167.89132859911
AllCCS[M+HCOO]-169.35932859911
DeepCCS[M+H]+160.59730932474
DeepCCS[M-H]-156.57430932474
DeepCCS[M-2H]-193.73730932474
DeepCCS[M+Na]+169.57830932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202222.8452 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.78 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2906.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid680.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid256.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid415.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid549.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid962.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid926.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)137.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid2112.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid610.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1842.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid764.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid528.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate749.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA619.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water7.9 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecenoic acid 10V, Positive-QTOFsplash10-006x-0390000000-dae57de9bc0e707312df2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecenoic acid 20V, Positive-QTOFsplash10-007n-3920000000-35b3cd0a31c03a92df1f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecenoic acid 40V, Positive-QTOFsplash10-052f-9600000000-66bd546f7bddb741ddec2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecenoic acid 10V, Negative-QTOFsplash10-000i-0190000000-159469d7966ffe4abcf12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecenoic acid 20V, Negative-QTOFsplash10-000j-1590000000-d09e1e3a9b030df19fa72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecenoic acid 40V, Negative-QTOFsplash10-0006-9610000000-7474e68cfe6368e811002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecenoic acid 10V, Positive-QTOFsplash10-008d-9540000000-75ad41390e94cf81c3a02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecenoic acid 20V, Positive-QTOFsplash10-05u2-9200000000-9529a727c1ba0feb363a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecenoic acid 40V, Positive-QTOFsplash10-0a5c-9000000000-9f6aea96eb7117bf45282021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecenoic acid 10V, Negative-QTOFsplash10-000i-0190000000-d0093d8146fbcc17850c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecenoic acid 20V, Negative-QTOFsplash10-0079-0190000000-b576f7d5791f93f1bd202021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecenoic acid 40V, Negative-QTOFsplash10-006x-9610000000-3855d434eb4339a9f59f2021-10-21Wishart 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 IDFDB005443
KNApSAcK IDNot Available
Chemspider ID21237893
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53887649
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