Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 12:38:02 UTC

Update Date

2021-09-24 12:38:02 UTC

HMDB ID

HMDB0304816

Secondary Accession Numbers

None

Metabolite Identification

Common Name

10Z-Pentadecenoic acid

Description

10Z-Pentadecenoic acid, also known as 15:1 N-5 cis or 10Z-pentadecenoate, 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. Based on a literature review a significant number of articles have been published on 10Z-Pentadecenoic acid.

Structure

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

HMDB0304816
     RDKit          3D
10Z-Pentadecenoic acid
 45 44  0  0  0  0  0  0  0  0999 V2000
    6.3251   -0.9037    1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593   -1.6788    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0227   -0.8098   -0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0752    0.2602   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9477   -0.3512    0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017   -0.1902    0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109    0.6410   -0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119    1.7371   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274    1.2624    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6960    0.4573   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9790   -0.0496    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7965    1.1026    0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0808    0.7962    1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1309    0.0810    0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8469   -1.2446   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8974   -1.4789   -1.3741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5064   -2.3462    0.6658 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5713    0.1389    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7462   -0.8895    2.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2753   -1.4082    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2299   -2.4302   -0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7209   -2.2597    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4062   -1.4677   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8395   -0.3866   -1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9189    1.0053   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6923    0.7801    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669   -1.0001    1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8794   -0.6940    0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166   -0.0015   -1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167    1.1476   -1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1070    2.4226   -1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9850    2.3553    0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849    2.1497    0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252    0.7069    1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873    0.9812   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982   -0.4357   -1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7088   -0.6438    0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4475   -0.6926   -0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167    1.8872   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1642    1.6238    1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5276    1.8036    1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8711    0.3417    2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0047   -0.0437    1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5656    0.7106   -0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7633   -2.9862    0.4173 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  2  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  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
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 17 45  1  0
M  END


  Mrv1652304032019092D          

 17 16  0  0  0  0            999 V2000
    4.9499   -2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6644   -3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0933   -3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8078   -2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223   -3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2367   -2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9512   -3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6656   -2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3801   -3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0946   -2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0946   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8090   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8090   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5235   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -3.2703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9499   -2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  1 16  2  0  0  0  0
  1 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304816

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC\C=C/CCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h5-6H,2-4,7-14H2,1H3,(H,16,17)/b6-5-

> <INCHI_KEY>
APXSAEQXOXTDAM-WAYWQWQTSA-N

> <FORMULA>
C15H28O2

> <MOLECULAR_WEIGHT>
240.387

> <EXACT_MASS>
240.208930142

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
30.83594140845011

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10Z)-pentadec-10-enoic acid

> <ALOGPS_LOGP>
6.21

> <JCHEM_LOGP>
5.450092456

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.021116877046745

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
73.5992

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10Z)-pentadec-10-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304816
     RDKit          3D
10Z-Pentadecenoic acid
 45 44  0  0  0  0  0  0  0  0999 V2000
    6.3251   -0.9037    1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593   -1.6788    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0227   -0.8098   -0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0752    0.2602   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9477   -0.3512    0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017   -0.1902    0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109    0.6410   -0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119    1.7371   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274    1.2624    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6960    0.4573   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9790   -0.0496    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7965    1.1026    0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0808    0.7962    1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1309    0.0810    0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8469   -1.2446   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8974   -1.4789   -1.3741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5064   -2.3462    0.6658 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5713    0.1389    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7462   -0.8895    2.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2753   -1.4082    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2299   -2.4302   -0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7209   -2.2597    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4062   -1.4677   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8395   -0.3866   -1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9189    1.0053   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6923    0.7801    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669   -1.0001    1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8794   -0.6940    0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166   -0.0015   -1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167    1.1476   -1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1070    2.4226   -1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9850    2.3553    0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849    2.1497    0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252    0.7069    1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873    0.9812   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982   -0.4357   -1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7088   -0.6438    0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4475   -0.6926   -0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167    1.8872   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1642    1.6238    1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5276    1.8036    1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8711    0.3417    2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0047   -0.0437    1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5656    0.7106   -0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7633   -2.9862    0.4173 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  2  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  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
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 17 45  1  0
M  END

HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0       9.240  -5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.574  -6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.907  -5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.241  -6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.575  -5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.908  -6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.242  -5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.576  -6.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.909  -5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.243  -6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.577  -5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.577  -3.795   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.910  -3.025   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.910  -1.485   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.244  -0.715   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.906  -6.105   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       9.240  -3.795   0.000  0.00  0.00           O+0
CONECT    1    2   16   17                                                  
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                                                            
CONECT   16    1                                                            
CONECT   17    1                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0304816
HETATM    1  C1  UNL     1       6.325  -0.904   1.473  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.559  -1.679   0.444  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.023  -0.810  -0.674  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.075   0.260  -0.134  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.948  -0.351   0.540  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.702  -0.190   0.181  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.311   0.641  -0.964  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.412   1.737  -0.438  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.827   1.262   0.243  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.696   0.457  -0.653  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.979  -0.050   0.019  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.796   1.103   0.483  1.00  0.00           C  
HETATM   13  C13 UNL     1      -5.081   0.796   1.152  1.00  0.00           C  
HETATM   14  C14 UNL     1      -6.131   0.081   0.406  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.847  -1.245  -0.115  1.00  0.00           C  
HETATM   16  O1  UNL     1      -5.897  -1.479  -1.374  1.00  0.00           O  
HETATM   17  O2  UNL     1      -5.506  -2.346   0.666  1.00  0.00           O  
HETATM   18  H1  UNL     1       6.571   0.139   1.141  1.00  0.00           H  
HETATM   19  H2  UNL     1       5.746  -0.889   2.440  1.00  0.00           H  
HETATM   20  H3  UNL     1       7.275  -1.408   1.695  1.00  0.00           H  
HETATM   21  H4  UNL     1       6.230  -2.430  -0.017  1.00  0.00           H  
HETATM   22  H5  UNL     1       4.721  -2.260   0.905  1.00  0.00           H  
HETATM   23  H6  UNL     1       4.406  -1.468  -1.320  1.00  0.00           H  
HETATM   24  H7  UNL     1       5.839  -0.387  -1.259  1.00  0.00           H  
HETATM   25  H8  UNL     1       3.919   1.005  -0.890  1.00  0.00           H  
HETATM   26  H9  UNL     1       4.692   0.780   0.676  1.00  0.00           H  
HETATM   27  H10 UNL     1       3.167  -1.000   1.424  1.00  0.00           H  
HETATM   28  H11 UNL     1       0.879  -0.694   0.747  1.00  0.00           H  
HETATM   29  H12 UNL     1       0.717  -0.001  -1.667  1.00  0.00           H  
HETATM   30  H13 UNL     1       2.117   1.148  -1.501  1.00  0.00           H  
HETATM   31  H14 UNL     1       0.107   2.423  -1.272  1.00  0.00           H  
HETATM   32  H15 UNL     1       0.985   2.355   0.307  1.00  0.00           H  
HETATM   33  H16 UNL     1      -1.385   2.150   0.627  1.00  0.00           H  
HETATM   34  H17 UNL     1      -0.525   0.707   1.165  1.00  0.00           H  
HETATM   35  H18 UNL     1      -1.987   0.981  -1.577  1.00  0.00           H  
HETATM   36  H19 UNL     1      -1.098  -0.436  -1.007  1.00  0.00           H  
HETATM   37  H20 UNL     1      -2.709  -0.644   0.932  1.00  0.00           H  
HETATM   38  H21 UNL     1      -3.447  -0.693  -0.750  1.00  0.00           H  
HETATM   39  H22 UNL     1      -3.917   1.887  -0.298  1.00  0.00           H  
HETATM   40  H23 UNL     1      -3.164   1.624   1.271  1.00  0.00           H  
HETATM   41  H24 UNL     1      -5.528   1.804   1.438  1.00  0.00           H  
HETATM   42  H25 UNL     1      -4.871   0.342   2.158  1.00  0.00           H  
HETATM   43  H26 UNL     1      -7.005  -0.044   1.123  1.00  0.00           H  
HETATM   44  H27 UNL     1      -6.566   0.711  -0.408  1.00  0.00           H  
HETATM   45  H28 UNL     1      -4.763  -2.986   0.417  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    6   27
CONECT    6    7   28
CONECT    7    8   29   30
CONECT    8    9   31   32
CONECT    9   10   33   34
CONECT   10   11   35   36
CONECT   11   12   37   38
CONECT   12   13   39   40
CONECT   13   14   41   42
CONECT   14   15   43   44
CONECT   15   16   16   17
CONECT   17   45
END

HMDB0304816
     RDKit          3D
10Z-Pentadecenoic acid
 45 44  0  0  0  0  0  0  0  0999 V2000
    6.3251   -0.9037    1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593   -1.6788    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0227   -0.8098   -0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0752    0.2602   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9477   -0.3512    0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017   -0.1902    0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109    0.6410   -0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119    1.7371   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274    1.2624    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6960    0.4573   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9790   -0.0496    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7965    1.1026    0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0808    0.7962    1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1309    0.0810    0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8469   -1.2446   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8974   -1.4789   -1.3741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5064   -2.3462    0.6658 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5713    0.1389    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7462   -0.8895    2.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2753   -1.4082    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2299   -2.4302   -0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7209   -2.2597    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4062   -1.4677   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8395   -0.3866   -1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9189    1.0053   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6923    0.7801    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669   -1.0001    1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8794   -0.6940    0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166   -0.0015   -1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167    1.1476   -1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1070    2.4226   -1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9850    2.3553    0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849    2.1497    0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252    0.7069    1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873    0.9812   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982   -0.4357   -1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7088   -0.6438    0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4475   -0.6926   -0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167    1.8872   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1642    1.6238    1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5276    1.8036    1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8711    0.3417    2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0047   -0.0437    1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5656    0.7106   -0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7633   -2.9862    0.4173 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  2  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  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
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 17 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
15:1 N-5 cis	ChEBI
C15:1 N-5 cis	ChEBI
10Z-Pentadecenoate	Generator
cis-10-Pentadecenoate	HMDB
10Z-Pentadecenoic acid	ChEBI

Chemical Formula

C₁₅H₂₈O₂

Average Molecular Weight

240.387

Monoisotopic Molecular Weight

240.208930142

IUPAC Name

(10Z)-pentadec-10-enoic acid

Traditional Name

(10Z)-pentadec-10-enoic acid

CAS Registry Number

Not Available

SMILES

CCCC\C=C/CCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h5-6H,2-4,7-14H2,1H3,(H,16,17)/b6-5-

InChI Key

APXSAEQXOXTDAM-WAYWQWQTSA-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

10-pentadecenoic acid (CHEBI:75089 )
Unsaturated fatty acids (LMFA01030259 )

Ontology

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	6.21	ALOGPS
logP	5.45	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	5.02	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	73.6 m³·mol⁻¹	ChemAxon
Polarizability	30.84 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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]+	165.375	32859911
AllCCS	[M+H-H2O]+	162.042	32859911
AllCCS	[M+Na]+	169.359	32859911
AllCCS	[M+NH4]+	168.469	32859911
AllCCS	[M-H]-	167.361	32859911
AllCCS	[M+Na-2H]-	168.674	32859911
AllCCS	[M+HCOO]-	170.248	32859911
DeepCCS	[M+H]+	164.129	30932474
DeepCCS	[M-H]-	160.11	30932474
DeepCCS	[M-2H]-	197.359	30932474
DeepCCS	[M+Na]+	173.207	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	21.1981 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.98 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2800.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	584.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	229.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	356.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	541.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	923.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	731.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	93.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1967.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	587.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1692.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	715.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	464.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	609.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	560.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	7.9 seconds	40023050

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 - 10Z-Pentadecenoic acid 10V, Positive-QTOF	splash10-00di-0190000000-e1ebfadb2cf28278fcfe	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10Z-Pentadecenoic acid 20V, Positive-QTOF	splash10-007k-6940000000-0ceba617efbf532642ed	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10Z-Pentadecenoic acid 40V, Positive-QTOF	splash10-052o-9500000000-fc8f21789f080880d9e7	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10Z-Pentadecenoic acid 10V, Negative-QTOF	splash10-000i-0190000000-45516b960aa5acdd1428	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10Z-Pentadecenoic acid 20V, Negative-QTOF	splash10-007a-1390000000-ad3086404da231d56504	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10Z-Pentadecenoic acid 40V, Negative-QTOF	splash10-052f-9400000000-bff8cdef66918ab352e1	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10Z-Pentadecenoic acid 10V, Positive-QTOF	splash10-006y-9450000000-851fb008e3593f53f220	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10Z-Pentadecenoic acid 20V, Positive-QTOF	splash10-0aor-9100000000-b368eff3f432077f74c5	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10Z-Pentadecenoic acid 40V, Positive-QTOF	splash10-0aor-9000000000-d536dd609c4752d04939	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10Z-Pentadecenoic acid 10V, Negative-QTOF	splash10-000i-0090000000-f22e3f63f2c7b0f63a48	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10Z-Pentadecenoic acid 20V, Negative-QTOF	splash10-0079-1090000000-7ff996571679c27d45ba	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10Z-Pentadecenoic acid 40V, Negative-QTOF	splash10-0006-9300000000-4e9bb947cfbfb40073ee	2021-10-22	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

FDB098407

KNApSAcK ID

C00007424

Chemspider ID

4471836

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5312411

PDB ID

Not Available

ChEBI ID

75089

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 10Z-Pentadecenoic acid (HMDB0304816)

MOL for HMDB0304816 (10Z-Pentadecenoic acid)

3D MOL for HMDB0304816 (10Z-Pentadecenoic acid)

3D SDF for HMDB0304816 (10Z-Pentadecenoic acid)

3D-SDF for HMDB0304816 (10Z-Pentadecenoic acid)

PDB for HMDB0304816 (10Z-Pentadecenoic acid)

3D PDB for HMDB0304816 (10Z-Pentadecenoic acid)

SMILES for HMDB0304816 (10Z-Pentadecenoic acid)

INCHI for HMDB0304816 (10Z-Pentadecenoic acid)

Structure for HMDB0304816 (10Z-Pentadecenoic acid)

3D Structure for HMDB0304816 (10Z-Pentadecenoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra