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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:32:28 UTC

Update Date

2022-03-07 02:52:16 UTC

HMDB ID

HMDB0029765

Secondary Accession Numbers

HMDB29765

Metabolite Identification

Common Name

9-Pentadecenoic acid

Description

9-Pentadecenoic acid, also known as 9-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 small amount of articles have been published on 9-Pentadecenoic acid.

Structure

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

HMDB0029765
     RDKit          3D
9-Pentadecenoic acid
 45 44  0  0  0  0  0  0  0  0999 V2000
    7.7726   -0.5035    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3414   -0.7600   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5187    0.4647    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0769    0.3195   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3843   -0.8071    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613   -0.9416    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350   -0.1682   -0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1165   -0.3708   -1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8405    0.8809   -0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3242    0.8686   -0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9424   -0.2410   -0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4108   -0.3024   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0672    0.9892   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5584    0.8630   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0877   -0.2473    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1294   -1.4037    0.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5434   -0.0267    1.8241 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7886   -0.0004    1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2307    0.1677   -0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2872   -1.4815    0.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3090   -1.0054   -1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9989   -1.6550    0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9375    1.3030   -0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6303    0.7474    1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9169    0.2084   -1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636    1.2616    0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3884   -0.5384    1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9409   -1.7617    0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -1.7302    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9221    0.6161   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677   -0.5925   -2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964   -1.2730   -0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3809    1.7048   -1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6197    1.1413    0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5751    0.8369   -2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6964    1.8464   -0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133   -1.2286   -0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6993   -0.1370    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6368   -0.5153   -1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8553   -1.1648    0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8697    1.1778    1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6511    1.8342   -0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0539    1.8182   -0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6665    0.6034   -1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7912   -0.7970    2.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  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
  5 28  1  0
  6 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


  Mrv0541 02241211432D          

 17 16  0  0  0  0            999 V2000
   -5.3595    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9303    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3595    0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449   -0.6184    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  2  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  1  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
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029765

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C\CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h6-7H,2-5,8-14H2,1H3,(H,16,17)/b7-6+

> <INCHI_KEY>
DJCQJZKZUCHHAL-VOTSOKGWSA-N

> <FORMULA>
C15H28O2

> <MOLECULAR_WEIGHT>
240.3816

> <EXACT_MASS>
240.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.30929690600434

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9E)-pentadec-9-enoic acid

> <ALOGPS_LOGP>
6.22

> <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>
4.988167283903808

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
73.59919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.93e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9E)-pentadec-9-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029765
     RDKit          3D
9-Pentadecenoic acid
 45 44  0  0  0  0  0  0  0  0999 V2000
    7.7726   -0.5035    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3414   -0.7600   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5187    0.4647    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0769    0.3195   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3843   -0.8071    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613   -0.9416    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350   -0.1682   -0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1165   -0.3708   -1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8405    0.8809   -0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3242    0.8686   -0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9424   -0.2410   -0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4108   -0.3024   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0672    0.9892   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5584    0.8630   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0877   -0.2473    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1294   -1.4037    0.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5434   -0.0267    1.8241 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7886   -0.0004    1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2307    0.1677   -0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2872   -1.4815    0.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3090   -1.0054   -1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9989   -1.6550    0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9375    1.3030   -0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6303    0.7474    1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9169    0.2084   -1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636    1.2616    0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3884   -0.5384    1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9409   -1.7617    0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -1.7302    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9221    0.6161   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677   -0.5925   -2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964   -1.2730   -0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3809    1.7048   -1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6197    1.1413    0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5751    0.8369   -2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6964    1.8464   -0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133   -1.2286   -0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6993   -0.1370    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6368   -0.5153   -1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8553   -1.1648    0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8697    1.1778    1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6511    1.8342   -0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0539    1.8182   -0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6665    0.6034   -1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7912   -0.7970    2.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  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
  5 28  1  0
  6 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                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -10.004   0.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.670   1.154   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.337   0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.003   1.154   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.669   0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.335   1.154   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.001   0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.667   1.154   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.667   0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.001   1.154   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.335   0.385   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.669   1.154   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.002   0.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.337   1.154   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.670   0.385   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.004   1.154   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       8.670  -1.154   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0029765
HETATM    1  C1  UNL     1       7.773  -0.503   0.346  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.341  -0.760  -0.077  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.519   0.465   0.216  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.077   0.320  -0.166  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.384  -0.807   0.550  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.961  -0.942   0.167  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.335  -0.168  -0.708  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.116  -0.371  -1.043  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.840   0.881  -0.692  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.324   0.869  -0.965  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.942  -0.241  -0.157  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.411  -0.302  -0.414  1.00  0.00           C  
HETATM   13  C13 UNL     1      -5.067   0.989  -0.024  1.00  0.00           C  
HETATM   14  C14 UNL     1      -6.558   0.863  -0.296  1.00  0.00           C  
HETATM   15  C15 UNL     1      -7.088  -0.247   0.512  1.00  0.00           C  
HETATM   16  O1  UNL     1      -7.129  -1.404   0.015  1.00  0.00           O  
HETATM   17  O2  UNL     1      -7.543  -0.027   1.824  1.00  0.00           O  
HETATM   18  H1  UNL     1       7.789  -0.000   1.345  1.00  0.00           H  
HETATM   19  H2  UNL     1       8.231   0.168  -0.377  1.00  0.00           H  
HETATM   20  H3  UNL     1       8.287  -1.482   0.448  1.00  0.00           H  
HETATM   21  H4  UNL     1       6.309  -1.005  -1.158  1.00  0.00           H  
HETATM   22  H5  UNL     1       5.999  -1.655   0.463  1.00  0.00           H  
HETATM   23  H6  UNL     1       5.937   1.303  -0.378  1.00  0.00           H  
HETATM   24  H7  UNL     1       5.630   0.747   1.282  1.00  0.00           H  
HETATM   25  H8  UNL     1       3.917   0.208  -1.247  1.00  0.00           H  
HETATM   26  H9  UNL     1       3.564   1.262   0.132  1.00  0.00           H  
HETATM   27  H10 UNL     1       3.388  -0.538   1.641  1.00  0.00           H  
HETATM   28  H11 UNL     1       3.941  -1.762   0.477  1.00  0.00           H  
HETATM   29  H12 UNL     1       1.389  -1.730   0.637  1.00  0.00           H  
HETATM   30  H13 UNL     1       1.922   0.616  -1.169  1.00  0.00           H  
HETATM   31  H14 UNL     1      -0.168  -0.593  -2.131  1.00  0.00           H  
HETATM   32  H15 UNL     1      -0.496  -1.273  -0.523  1.00  0.00           H  
HETATM   33  H16 UNL     1      -0.381   1.705  -1.309  1.00  0.00           H  
HETATM   34  H17 UNL     1      -0.620   1.141   0.357  1.00  0.00           H  
HETATM   35  H18 UNL     1      -2.575   0.837  -2.020  1.00  0.00           H  
HETATM   36  H19 UNL     1      -2.696   1.846  -0.529  1.00  0.00           H  
HETATM   37  H20 UNL     1      -2.513  -1.229  -0.462  1.00  0.00           H  
HETATM   38  H21 UNL     1      -2.699  -0.137   0.920  1.00  0.00           H  
HETATM   39  H22 UNL     1      -4.637  -0.515  -1.489  1.00  0.00           H  
HETATM   40  H23 UNL     1      -4.855  -1.165   0.144  1.00  0.00           H  
HETATM   41  H24 UNL     1      -4.870   1.178   1.052  1.00  0.00           H  
HETATM   42  H25 UNL     1      -4.651   1.834  -0.632  1.00  0.00           H  
HETATM   43  H26 UNL     1      -7.054   1.818  -0.072  1.00  0.00           H  
HETATM   44  H27 UNL     1      -6.667   0.603  -1.376  1.00  0.00           H  
HETATM   45  H28 UNL     1      -7.791  -0.797   2.412  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6   27   28
CONECT    6    7    7   29
CONECT    7    8   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

HMDB0029765
     RDKit          3D
9-Pentadecenoic acid
 45 44  0  0  0  0  0  0  0  0999 V2000
    7.7726   -0.5035    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3414   -0.7600   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5187    0.4647    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0769    0.3195   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3843   -0.8071    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613   -0.9416    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350   -0.1682   -0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1165   -0.3708   -1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8405    0.8809   -0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3242    0.8686   -0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9424   -0.2410   -0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4108   -0.3024   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0672    0.9892   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5584    0.8630   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0877   -0.2473    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1294   -1.4037    0.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5434   -0.0267    1.8241 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7886   -0.0004    1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2307    0.1677   -0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2872   -1.4815    0.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3090   -1.0054   -1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9989   -1.6550    0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9375    1.3030   -0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6303    0.7474    1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9169    0.2084   -1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636    1.2616    0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3884   -0.5384    1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9409   -1.7617    0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -1.7302    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9221    0.6161   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677   -0.5925   -2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964   -1.2730   -0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3809    1.7048   -1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6197    1.1413    0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5751    0.8369   -2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6964    1.8464   -0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133   -1.2286   -0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6993   -0.1370    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6368   -0.5153   -1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8553   -1.1648    0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8697    1.1778    1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6511    1.8342   -0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0539    1.8182   -0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6665    0.6034   -1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7912   -0.7970    2.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  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
  5 28  1  0
  6 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
9-Pentadecenoate	Generator
(9E)-Pentadec-9-enoate	HMDB

Chemical Formula

C₁₅H₂₈O₂

Average Molecular Weight

240.3816

Monoisotopic Molecular Weight

240.20893014

IUPAC Name

(9E)-pentadec-9-enoic acid

Traditional Name

(9E)-pentadec-9-enoic acid

CAS Registry Number

15451-50-0

SMILES

CCCCC\C=C\CCCCCCCC(O)=O

InChI Identifier

InChI=1S/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h6-7H,2-5,8-14H2,1H3,(H,16,17)/b7-6+

InChI Key

DJCQJZKZUCHHAL-VOTSOKGWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Unsaturated fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (HMDB: HMDB0029765)

Cellular substructure

Extracellular (HMDB: HMDB0029765)
Membrane (HMDB: HMDB0029765)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029765)

Source

Endogenous

Endogenous (HMDB: HMDB0029765)

Animal

Animal (HMDB: HMDB0029765)

Exogenous

Food

Food (HMDB: HMDB0029765)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0029765)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0029765)

Cellular process

Cell signaling (HMDB: HMDB0029765)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0029765)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0029765)

Nutrient

Nutrient (HMDB: HMDB0029765)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0029765)

Emulsifier (HMDB: HMDB0029765)

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	0.00099 g/L	ALOGPS
logP	6.22	ALOGPS
logP	5.45	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.99	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	31.31 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
DarkChem	[M+H]+	164.987	31661259
DarkChem	[M-H]-	163.294	31661259
DeepCCS	[M+H]+	164.992	30932474
DeepCCS	[M-H]-	160.972	30932474
DeepCCS	[M-2H]-	198.147	30932474
DeepCCS	[M+Na]+	174.021	30932474
AllCCS	[M+H]+	165.4	32859911
AllCCS	[M+H-H2O]+	162.0	32859911
AllCCS	[M+NH4]+	168.5	32859911
AllCCS	[M+Na]+	169.4	32859911
AllCCS	[M-H]-	167.4	32859911
AllCCS	[M+Na-2H]-	168.7	32859911
AllCCS	[M+HCOO]-	170.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
9-Pentadecenoic acid	CCCCC\C=C\CCCCCCCC(O)=O	2794.2	Standard polar	33892256
9-Pentadecenoic acid	CCCCC\C=C\CCCCCCCC(O)=O	1804.2	Standard non polar	33892256
9-Pentadecenoic acid	CCCCC\C=C\CCCCCCCC(O)=O	1859.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
9-Pentadecenoic acid,1TMS,isomer #1	CCCCC/C=C/CCCCCCCC(=O)O[Si](C)(C)C	1927.6	Semi standard non polar	33892256
9-Pentadecenoic acid,1TBDMS,isomer #1	CCCCC/C=C/CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	2171.0	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 - 9-Pentadecenoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-8900000000-74196fe89c7d402ebe0b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-Pentadecenoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-05bs-9630000000-86009f8064fbd02780e2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-Pentadecenoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-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 - 9-Pentadecenoic acid 10V, Positive-QTOF	splash10-006x-0290000000-8cbf6b009468b1486751	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Pentadecenoic acid 20V, Positive-QTOF	splash10-000w-6930000000-1d55d6d6e497201d99d2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Pentadecenoic acid 40V, Positive-QTOF	splash10-052f-9500000000-f0e26a020c4f7db2c52c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Pentadecenoic acid 10V, Negative-QTOF	splash10-000i-0190000000-40cb4c2879aebb176256	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Pentadecenoic acid 20V, Negative-QTOF	splash10-000j-1590000000-0f881802a7703221a667	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Pentadecenoic acid 40V, Negative-QTOF	splash10-0a4l-9400000000-89d6615a9f052f1a61a9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Pentadecenoic acid 10V, Positive-QTOF	splash10-059y-9450000000-527ba418ce7e7d8b4c49	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Pentadecenoic acid 20V, Positive-QTOF	splash10-067i-9100000000-53e1a4c63d12eb54c3d9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Pentadecenoic acid 40V, Positive-QTOF	splash10-0apl-9000000000-84977191165ed0ddd18b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Pentadecenoic acid 10V, Negative-QTOF	splash10-000i-0090000000-f22e3f63f2c7b0f63a48	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Pentadecenoic acid 20V, Negative-QTOF	splash10-0079-1090000000-5c354321feeec087cfc4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Pentadecenoic acid 40V, Negative-QTOF	splash10-006x-9200000000-589a5fb90676561fd59f	2021-09-25	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

FDB000972

KNApSAcK ID

Not Available

Chemspider ID

4895964

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6365140

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 9-Pentadecenoic acid (HMDB0029765)

MOL for HMDB0029765 (9-Pentadecenoic acid)

3D MOL for HMDB0029765 (9-Pentadecenoic acid)

3D SDF for HMDB0029765 (9-Pentadecenoic acid)

3D-SDF for HMDB0029765 (9-Pentadecenoic acid)

PDB for HMDB0029765 (9-Pentadecenoic acid)

3D PDB for HMDB0029765 (9-Pentadecenoic acid)

SMILES for HMDB0029765 (9-Pentadecenoic acid)

INCHI for HMDB0029765 (9-Pentadecenoic acid)

Structure for HMDB0029765 (9-Pentadecenoic acid)

3D Structure for HMDB0029765 (9-Pentadecenoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra