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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:06:26 UTC

Update Date

2022-03-07 02:57:00 UTC

HMDB ID

HMDB0041422

Secondary Accession Numbers

HMDB41422

Metabolite Identification

Common Name

(Z)-14-Methyl-6-pentadecenoic acid

Description

(Z)-14-Methyl-6-pentadecenoic acid, also known as (6E)-14-methylpentadec-6-enoate, 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 small amount of articles have been published on (Z)-14-Methyl-6-pentadecenoic acid.

Structure

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

HMDB0041422
     RDKit          3D
(Z)-14-Methyl-6-pentadecenoic acid
 48 47  0  0  0  0  0  0  0  0999 V2000
    5.0899    1.9410    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3360    0.6923   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4294   -0.1084    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754   -0.1494   -0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5267   -0.5808    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3109   -1.4232    0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883   -0.7059   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8695    0.5418    0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2718    1.2749   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5359    0.5313    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7205   -0.5839    0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0240   -1.2552    0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0904   -0.5111    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4241   -1.2290    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5087   -0.5268   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8076    0.8236   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2408    1.3575    0.7889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7777    1.5538   -0.8451 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0365    2.2975    0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4236    1.8327    1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7106    2.7617   -0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6543    0.9851   -1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3219    0.5762    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1795   -0.3935    1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -0.9894   -0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3905   -1.0618   -1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3380    0.3880   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2882   -1.2243    1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961    0.2810    1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073   -2.4040   -0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833   -1.6932    1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603   -1.3866   -0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771   -0.3981   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.1882    0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736    0.2003    1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1108    1.4030   -1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056    2.2977    0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388    0.9433   -0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8993   -1.0433    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -2.2823    0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3543   -1.4505    1.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7567   -0.4296   -1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1517    0.4876    0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2661   -2.2512   -0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7187   -1.2214    1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4405   -1.1557   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2926   -0.4790   -1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7995    2.5790   -0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 18 48  1  0
M  END


  Mrv0541 05061312392D          

 18 17  0  0  0  0            999 V2000
    8.7138   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   -5.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743   -4.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041422

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCCCC\C=C\CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H30O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h4,6,15H,3,5,7-14H2,1-2H3,(H,17,18)/b6-4+

> <INCHI_KEY>
PLEXOMFVUZNSTQ-GQCTYLIASA-N

> <FORMULA>
C16H30O2

> <MOLECULAR_WEIGHT>
254.4082

> <EXACT_MASS>
254.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.13348587940025

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E)-14-methylpentadec-6-enoic acid

> <ALOGPS_LOGP>
6.47

> <JCHEM_LOGP>
5.737111552333335

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.885821319747302

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
78.14779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.24e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E)-14-methylpentadec-6-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041422
     RDKit          3D
(Z)-14-Methyl-6-pentadecenoic acid
 48 47  0  0  0  0  0  0  0  0999 V2000
    5.0899    1.9410    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3360    0.6923   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4294   -0.1084    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754   -0.1494   -0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5267   -0.5808    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3109   -1.4232    0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883   -0.7059   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8695    0.5418    0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2718    1.2749   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5359    0.5313    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7205   -0.5839    0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0240   -1.2552    0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0904   -0.5111    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4241   -1.2290    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5087   -0.5268   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8076    0.8236   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2408    1.3575    0.7889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7777    1.5538   -0.8451 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0365    2.2975    0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4236    1.8327    1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7106    2.7617   -0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6543    0.9851   -1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3219    0.5762    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1795   -0.3935    1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -0.9894   -0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3905   -1.0618   -1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3380    0.3880   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2882   -1.2243    1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961    0.2810    1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073   -2.4040   -0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833   -1.6932    1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603   -1.3866   -0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771   -0.3981   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.1882    0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736    0.2003    1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1108    1.4030   -1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056    2.2977    0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388    0.9433   -0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8993   -1.0433    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -2.2823    0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3543   -1.4505    1.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7567   -0.4296   -1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1517    0.4876    0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2661   -2.2512   -0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7187   -1.2214    1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4405   -1.1557   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2926   -0.4790   -1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7995    2.5790   -0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 18 48  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      16.266  -4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.932  -2.461   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930  -4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.596  -4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.264  -4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.263  -4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.597  -4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.929  -4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.931  -4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.929  -6.311   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.265  -4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.595  -7.081   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.598  -4.771   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.595  -8.621   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.932  -4.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.262  -9.391   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.262 -10.931   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.072  -8.621   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   15                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15    1    2   13                                                  
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0041422
HETATM    1  C1  UNL     1       5.090   1.941   0.177  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.336   0.692  -0.616  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.429  -0.108   0.041  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.075  -0.149  -0.766  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.527  -0.581   0.545  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.311  -1.423   0.427  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.188  -0.706  -0.270  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.870   0.542   0.522  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.272   1.275  -0.080  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.536   0.531   0.052  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.720  -0.584   0.705  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.024  -1.255   0.773  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.090  -0.511   0.014  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.424  -1.229   0.101  1.00  0.00           C  
HETATM   15  C15 UNL     1      -6.509  -0.527  -0.645  1.00  0.00           C  
HETATM   16  C16 UNL     1      -6.808   0.824  -0.177  1.00  0.00           C  
HETATM   17  O1  UNL     1      -6.241   1.358   0.789  1.00  0.00           O  
HETATM   18  O2  UNL     1      -7.778   1.554  -0.845  1.00  0.00           O  
HETATM   19  H1  UNL     1       4.037   2.297   0.128  1.00  0.00           H  
HETATM   20  H2  UNL     1       5.424   1.833   1.245  1.00  0.00           H  
HETATM   21  H3  UNL     1       5.711   2.762  -0.240  1.00  0.00           H  
HETATM   22  H4  UNL     1       5.654   0.985  -1.629  1.00  0.00           H  
HETATM   23  H5  UNL     1       7.322   0.576   0.100  1.00  0.00           H  
HETATM   24  H6  UNL     1       6.179  -0.393   1.069  1.00  0.00           H  
HETATM   25  H7  UNL     1       6.635  -0.989  -0.603  1.00  0.00           H  
HETATM   26  H8  UNL     1       4.391  -1.062  -1.326  1.00  0.00           H  
HETATM   27  H9  UNL     1       3.338   0.388  -1.395  1.00  0.00           H  
HETATM   28  H10 UNL     1       4.288  -1.224   1.104  1.00  0.00           H  
HETATM   29  H11 UNL     1       3.396   0.281   1.247  1.00  0.00           H  
HETATM   30  H12 UNL     1       2.507  -2.404  -0.069  1.00  0.00           H  
HETATM   31  H13 UNL     1       1.883  -1.693   1.446  1.00  0.00           H  
HETATM   32  H14 UNL     1       0.360  -1.387  -0.438  1.00  0.00           H  
HETATM   33  H15 UNL     1       1.577  -0.398  -1.309  1.00  0.00           H  
HETATM   34  H16 UNL     1       1.778   1.188   0.504  1.00  0.00           H  
HETATM   35  H17 UNL     1       0.674   0.200   1.570  1.00  0.00           H  
HETATM   36  H18 UNL     1      -0.111   1.403  -1.188  1.00  0.00           H  
HETATM   37  H19 UNL     1      -0.406   2.298   0.351  1.00  0.00           H  
HETATM   38  H20 UNL     1      -2.439   0.943  -0.449  1.00  0.00           H  
HETATM   39  H21 UNL     1      -0.899  -1.043   1.274  1.00  0.00           H  
HETATM   40  H22 UNL     1      -2.944  -2.282   0.306  1.00  0.00           H  
HETATM   41  H23 UNL     1      -3.354  -1.451   1.820  1.00  0.00           H  
HETATM   42  H24 UNL     1      -3.757  -0.430  -1.051  1.00  0.00           H  
HETATM   43  H25 UNL     1      -4.152   0.488   0.458  1.00  0.00           H  
HETATM   44  H26 UNL     1      -5.266  -2.251  -0.270  1.00  0.00           H  
HETATM   45  H27 UNL     1      -5.719  -1.221   1.188  1.00  0.00           H  
HETATM   46  H28 UNL     1      -7.441  -1.156  -0.515  1.00  0.00           H  
HETATM   47  H29 UNL     1      -6.293  -0.479  -1.743  1.00  0.00           H  
HETATM   48  H30 UNL     1      -7.800   2.579  -0.797  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    4   22
CONECT    3   23   24   25
CONECT    4    5   26   27
CONECT    5    6   28   29
CONECT    6    7   30   31
CONECT    7    8   32   33
CONECT    8    9   34   35
CONECT    9   10   36   37
CONECT   10   11   11   38
CONECT   11   12   39
CONECT   12   13   40   41
CONECT   13   14   42   43
CONECT   14   15   44   45
CONECT   15   16   46   47
CONECT   16   17   17   18
CONECT   18   48
END

HMDB0041422
     RDKit          3D
(Z)-14-Methyl-6-pentadecenoic acid
 48 47  0  0  0  0  0  0  0  0999 V2000
    5.0899    1.9410    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3360    0.6923   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4294   -0.1084    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754   -0.1494   -0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5267   -0.5808    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3109   -1.4232    0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883   -0.7059   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8695    0.5418    0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2718    1.2749   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5359    0.5313    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7205   -0.5839    0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0240   -1.2552    0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0904   -0.5111    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4241   -1.2290    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5087   -0.5268   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8076    0.8236   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2408    1.3575    0.7889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7777    1.5538   -0.8451 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0365    2.2975    0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4236    1.8327    1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7106    2.7617   -0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6543    0.9851   -1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3219    0.5762    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1795   -0.3935    1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -0.9894   -0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3905   -1.0618   -1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3380    0.3880   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2882   -1.2243    1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961    0.2810    1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073   -2.4040   -0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833   -1.6932    1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603   -1.3866   -0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771   -0.3981   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.1882    0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736    0.2003    1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1108    1.4030   -1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056    2.2977    0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388    0.9433   -0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8993   -1.0433    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -2.2823    0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3543   -1.4505    1.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7567   -0.4296   -1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1517    0.4876    0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2661   -2.2512   -0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7187   -1.2214    1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4405   -1.1557   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2926   -0.4790   -1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7995    2.5790   -0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 18 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(Z)-14-Methyl-6-pentadecenoate	Generator
(6E)-14-Methylpentadec-6-enoate	HMDB

Chemical Formula

C₁₆H₃₀O₂

Average Molecular Weight

254.4082

Monoisotopic Molecular Weight

254.224580204

IUPAC Name

(6E)-14-methylpentadec-6-enoic acid

Traditional Name

(6E)-14-methylpentadec-6-enoic acid

CAS Registry Number

123739-73-1

SMILES

CC(C)CCCCCC\C=C\CCCCC(O)=O

InChI Identifier

InChI=1S/C16H30O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h4,6,15H,3,5,7-14H2,1-2H3,(H,17,18)/b6-4+

InChI Key

PLEXOMFVUZNSTQ-GQCTYLIASA-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
Methyl-branched fatty acid
Branched fatty acid
Unsaturated 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

Urine (HMDB: HMDB0041422)

Cellular substructure

Extracellular (HMDB: HMDB0041422)
Membrane (HMDB: HMDB0041422)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041422)

Source

Endogenous

Endogenous (HMDB: HMDB0041422)

Animal

Animal (HMDB: HMDB0041422)

Exogenous

Food

Food (HMDB: HMDB0041422)

Aquatic origin

Mollusk

Mollusks (FooDB: FOOD00868)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0041422)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0041422)

Cellular process

Cell signaling (HMDB: HMDB0041422)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0041422)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041422)

Nutrient

Nutrient (HMDB: HMDB0041422)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041422)

Emulsifier (HMDB: HMDB0041422)

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
Water Solubility	0.00052 g/L	ALOGPS
logP	6.47	ALOGPS
logP	5.74	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	4.89	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	78.15 m³·mol⁻¹	ChemAxon
Polarizability	33.13 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
DarkChem	[M+H]+	168.565	31661259
DarkChem	[M-H]-	168.945	31661259
DeepCCS	[M+H]+	163.029	30932474
DeepCCS	[M-H]-	159.01	30932474
DeepCCS	[M-2H]-	196.869	30932474
DeepCCS	[M+Na]+	172.533	30932474
AllCCS	[M+H]+	170.5	32859911
AllCCS	[M+H-H2O]+	167.3	32859911
AllCCS	[M+NH4]+	173.5	32859911
AllCCS	[M+Na]+	174.4	32859911
AllCCS	[M-H]-	171.2	32859911
AllCCS	[M+Na-2H]-	172.6	32859911
AllCCS	[M+HCOO]-	174.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(Z)-14-Methyl-6-pentadecenoic acid	CC(C)CCCCCC\C=C\CCCCC(O)=O	2874.2	Standard polar	33892256
(Z)-14-Methyl-6-pentadecenoic acid	CC(C)CCCCCC\C=C\CCCCC(O)=O	1864.5	Standard non polar	33892256
(Z)-14-Methyl-6-pentadecenoic acid	CC(C)CCCCCC\C=C\CCCCC(O)=O	1933.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(Z)-14-Methyl-6-pentadecenoic acid,1TMS,isomer #1	CC(C)CCCCCC/C=C/CCCCC(=O)O[Si](C)(C)C	1979.9	Semi standard non polar	33892256
(Z)-14-Methyl-6-pentadecenoic acid,1TBDMS,isomer #1	CC(C)CCCCCC/C=C/CCCCC(=O)O[Si](C)(C)C(C)(C)C	2216.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-14-Methyl-6-pentadecenoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9510000000-97cce5b09cf4a0d05754	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-14-Methyl-6-pentadecenoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-02if-9320000000-08dd0fe889b80d0c0cfc	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-14-Methyl-6-pentadecenoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-14-Methyl-6-pentadecenoic acid 10V, Positive-QTOF	splash10-052r-0190000000-84fb142843c9568172f8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-14-Methyl-6-pentadecenoic acid 20V, Positive-QTOF	splash10-0a4r-7980000000-3ca896789f6c645ffc14	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-14-Methyl-6-pentadecenoic acid 40V, Positive-QTOF	splash10-0a4i-9400000000-11db2cbb3da413b0a05f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-14-Methyl-6-pentadecenoic acid 10V, Negative-QTOF	splash10-0udi-0090000000-bbac4d54185144972b88	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-14-Methyl-6-pentadecenoic acid 20V, Negative-QTOF	splash10-0zg0-0090000000-3036532cb4e2174d6b10	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-14-Methyl-6-pentadecenoic acid 40V, Negative-QTOF	splash10-0a4l-9320000000-d9d6ecb8a474e7a47b3e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-14-Methyl-6-pentadecenoic acid 10V, Negative-QTOF	splash10-0udi-0090000000-59ee0bcbfc44b6d6a52a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-14-Methyl-6-pentadecenoic acid 20V, Negative-QTOF	splash10-0udr-1090000000-f46b41ffb6bd48cdb429	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-14-Methyl-6-pentadecenoic acid 40V, Negative-QTOF	splash10-0006-9510000000-00ab996dddde0ccce9ba	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-14-Methyl-6-pentadecenoic acid 10V, Positive-QTOF	splash10-0a4r-7890000000-687bc9ecbca33372791a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-14-Methyl-6-pentadecenoic acid 20V, Positive-QTOF	splash10-0apj-9400000000-aae0e50b4372bdef2353	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-14-Methyl-6-pentadecenoic acid 40V, Positive-QTOF	splash10-0a5c-9000000000-f8984b54e009e44cc779	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB021368

KNApSAcK ID

Not Available

Chemspider ID

30777567

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

87508980

PDB ID

Not Available

ChEBI ID

170089

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (Z)-14-Methyl-6-pentadecenoic acid (HMDB0041422)

MOL for HMDB0041422 ((Z)-14-Methyl-6-pentadecenoic acid)

3D MOL for HMDB0041422 ((Z)-14-Methyl-6-pentadecenoic acid)

3D SDF for HMDB0041422 ((Z)-14-Methyl-6-pentadecenoic acid)

3D-SDF for HMDB0041422 ((Z)-14-Methyl-6-pentadecenoic acid)

PDB for HMDB0041422 ((Z)-14-Methyl-6-pentadecenoic acid)

3D PDB for HMDB0041422 ((Z)-14-Methyl-6-pentadecenoic acid)

SMILES for HMDB0041422 ((Z)-14-Methyl-6-pentadecenoic acid)

INCHI for HMDB0041422 ((Z)-14-Methyl-6-pentadecenoic acid)

Structure for HMDB0041422 ((Z)-14-Methyl-6-pentadecenoic acid)

3D Structure for HMDB0041422 ((Z)-14-Methyl-6-pentadecenoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra