MiMeDB: Showing metabocard for 10-Pentadecenoic acid (MMDBc0005010)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 22:46:17 UTC

Update Date

2022-08-31 06:23:19 UTC

Metabolite ID

MMDBc0005010

Metabolite Identification

Common Name

10-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>
MMDBc0005010

> <DATABASE_NAME>
MIME

> <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

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

Molecular Formula

C₁₅H₂₈O₂

Average Mass

240.387

Monoisotopic Mass

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 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.001 g/L	ALOGPS
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

Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank
Acylcarnitine (10Z)-Pentadec-10-enoylcarnitine

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Archaea	Euryarchaeota	1		Metabolic reconstruction
nah	1		Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Animal	Milk	Bos taurus	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0304816

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

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for 10-Pentadecenoic acid (MMDBc0005010)

MOL for #<Metabolite:0x00007f46e8d23e40>

3D MOL for #<Metabolite:0x00007f46e8d23e40>

3D SDF for #<Metabolite:0x00007f46e8d23e40>

3D-SDF for #<Metabolite:0x00007f46e8d23e40>

PDB for #<Metabolite:0x00007f46e8d23e40>

3D PDB for #<Metabolite:0x00007f46e8d23e40>

SMILES for #<Metabolite:0x00007f46e8d23e40>

INCHI for #<Metabolite:0x00007f46e8d23e40>

Structure for #<Metabolite:0x00007f46e8d23e40>

3D Structure for #<Metabolite:0x00007f46e8d23e40>