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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2014-10-08 15:56:01 UTC

Update Date

2022-03-07 03:17:48 UTC

HMDB ID

HMDB0061858

Secondary Accession Numbers

HMDB61858

Metabolite Identification

Common Name

7-Hexadecenoic acid, methyl ester

Description

7-Hexadecenoic acid, methyl ester belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. 7-Hexadecenoic acid, methyl ester is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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

HMDB0061858
     RDKit          3D
7-Hexadecenoic acid, methyl ester
 51 50  0  0  0  0  0  0  0  0999 V2000
   -6.4983   -0.0977   -0.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6077    0.2216    0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229    1.3848    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8532    1.0840   -1.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9315   -0.1193   -0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1040   -0.3603   -2.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520   -1.4624   -2.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012   -1.4420   -1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4050   -1.4506    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468   -0.5231    1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7831    0.6044    0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330    0.4856    1.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7009   -0.8240    1.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9193   -1.0574    2.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9675   -0.0252    1.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4937    0.0912    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1029   -0.6549   -0.3137 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4564    1.0389    0.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9452    1.1259   -1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4924    0.7408   -1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5203   -0.3332   -0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1391   -1.0356   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0426   -0.6484    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2917    0.5432    1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0502    1.6523    0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3111    2.2918   -0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    1.9387   -1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4454    0.7948   -1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4254    0.1395    0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6068   -0.9731   -0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5661    0.6285   -2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654   -0.4574   -2.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7516   -2.4271   -1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926   -1.6760   -3.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5749   -2.4082   -1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151   -0.6489   -1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0464   -2.2944    0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811   -0.5670    2.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044    0.7045   -0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502    1.5997    1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934    1.3351    1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417    0.4439    2.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051   -1.6729    1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984   -0.8592    0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447   -1.0630    3.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3519   -2.0874    2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8476   -0.2424    2.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255    0.9745    2.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5096    2.0307   -1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0467    1.2701   -1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7396    0.1982   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  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
 18 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
M  END


  Mrv0541 10081412332D          

 21 20  0  0  0  0            999 V2000
   -2.7177    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    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
    4.4270    2.5559    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
    5.8559    2.5559    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
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    0.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    0.9059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19  2  1  0  0  0  0
 19 17  1  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061858

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CCCCCCCC)=C(/[H])CCCCCC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h10-11H,3-9,12-16H2,1-2H3/b11-10-

> <INCHI_KEY>
FXCDESKKWMGGON-KHPPLWFESA-N

> <FORMULA>
C17H32O2

> <MOLECULAR_WEIGHT>
268.4348

> <EXACT_MASS>
268.240230268

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
34.85018319572592

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (7Z)-hexadec-7-enoate

> <ALOGPS_LOGP>
6.86

> <JCHEM_LOGP>
6.040555177

> <ALOGPS_LOGS>
-6.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.023980627650906

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
82.96929999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.37e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (7Z)-hexadec-7-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061858
     RDKit          3D
7-Hexadecenoic acid, methyl ester
 51 50  0  0  0  0  0  0  0  0999 V2000
   -6.4983   -0.0977   -0.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6077    0.2216    0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229    1.3848    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8532    1.0840   -1.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9315   -0.1193   -0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1040   -0.3603   -2.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520   -1.4624   -2.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012   -1.4420   -1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4050   -1.4506    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468   -0.5231    1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7831    0.6044    0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330    0.4856    1.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7009   -0.8240    1.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9193   -1.0574    2.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9675   -0.0252    1.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4937    0.0912    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1029   -0.6549   -0.3137 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4564    1.0389    0.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9452    1.1259   -1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4924    0.7408   -1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5203   -0.3332   -0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1391   -1.0356   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0426   -0.6484    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2917    0.5432    1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0502    1.6523    0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3111    2.2918   -0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    1.9387   -1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4454    0.7948   -1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4254    0.1395    0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6068   -0.9731   -0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5661    0.6285   -2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654   -0.4574   -2.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7516   -2.4271   -1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926   -1.6760   -3.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5749   -2.4082   -1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151   -0.6489   -1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0464   -2.2944    0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811   -0.5670    2.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044    0.7045   -0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502    1.5997    1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934    1.3351    1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417    0.4439    2.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051   -1.6729    1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984   -0.8592    0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447   -1.0630    3.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3519   -2.0874    2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8476   -0.2424    2.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255    0.9745    2.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5096    2.0307   -1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0467    1.2701   -1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7396    0.1982   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  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
 18 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
M  END

HEADER    PROTEIN                                 08-OCT-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-14         0                                  
HETATM    1  C   UNK     0      -5.073   1.691   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.739   2.461   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.406   1.691   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.072   2.461   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.262   1.691   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.595   2.461   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.929   1.691   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.263   2.461   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.596   1.691   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.930   2.461   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      13.598   6.311   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      14.932   4.001   0.000  0.00  0.00           O+0
HETATM   20  H   UNK     0       5.596   0.151   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0       8.264   1.691   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2   19                                                            
CONECT    3    1    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   20                                                  
CONECT   11   10   12   21                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19    2   17                                                       
CONECT   20   10                                                            
CONECT   21   11                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0061858
HETATM    1  C1  UNL     1      -6.498  -0.098  -0.734  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.608   0.222   0.450  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.723   1.385   0.083  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.853   1.084  -1.113  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.932  -0.119  -0.836  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.104  -0.360  -2.037  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.152  -1.462  -2.081  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.001  -1.442  -1.135  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.405  -1.451   0.252  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.047  -0.523   1.097  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.783   0.604   0.747  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.033   0.486   1.659  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.701  -0.824   1.362  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.919  -1.057   2.185  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.968  -0.025   1.992  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.494   0.091   0.614  1.00  0.00           C  
HETATM   17  O1  UNL     1       5.103  -0.655  -0.314  1.00  0.00           O  
HETATM   18  O2  UNL     1       6.456   1.039   0.265  1.00  0.00           O  
HETATM   19  C17 UNL     1       6.945   1.126  -1.079  1.00  0.00           C  
HETATM   20  H1  UNL     1      -6.492   0.741  -1.432  1.00  0.00           H  
HETATM   21  H2  UNL     1      -7.520  -0.333  -0.374  1.00  0.00           H  
HETATM   22  H3  UNL     1      -6.139  -1.036  -1.228  1.00  0.00           H  
HETATM   23  H4  UNL     1      -5.043  -0.648   0.790  1.00  0.00           H  
HETATM   24  H5  UNL     1      -6.292   0.543   1.292  1.00  0.00           H  
HETATM   25  H6  UNL     1      -4.050   1.652   0.935  1.00  0.00           H  
HETATM   26  H7  UNL     1      -5.311   2.292  -0.133  1.00  0.00           H  
HETATM   27  H8  UNL     1      -3.200   1.939  -1.358  1.00  0.00           H  
HETATM   28  H9  UNL     1      -4.445   0.795  -1.997  1.00  0.00           H  
HETATM   29  H10 UNL     1      -2.425   0.139   0.095  1.00  0.00           H  
HETATM   30  H11 UNL     1      -3.607  -0.973  -0.597  1.00  0.00           H  
HETATM   31  H12 UNL     1      -1.566   0.628  -2.252  1.00  0.00           H  
HETATM   32  H13 UNL     1      -2.765  -0.457  -2.955  1.00  0.00           H  
HETATM   33  H14 UNL     1      -1.752  -2.427  -1.873  1.00  0.00           H  
HETATM   34  H15 UNL     1      -0.793  -1.676  -3.144  1.00  0.00           H  
HETATM   35  H16 UNL     1       0.575  -2.408  -1.353  1.00  0.00           H  
HETATM   36  H17 UNL     1       0.715  -0.649  -1.446  1.00  0.00           H  
HETATM   37  H18 UNL     1      -1.046  -2.294   0.585  1.00  0.00           H  
HETATM   38  H19 UNL     1      -0.381  -0.567   2.164  1.00  0.00           H  
HETATM   39  H20 UNL     1       1.204   0.704  -0.236  1.00  0.00           H  
HETATM   40  H21 UNL     1       0.350   1.600   1.091  1.00  0.00           H  
HETATM   41  H22 UNL     1       2.693   1.335   1.516  1.00  0.00           H  
HETATM   42  H23 UNL     1       1.642   0.444   2.687  1.00  0.00           H  
HETATM   43  H24 UNL     1       2.005  -1.673   1.570  1.00  0.00           H  
HETATM   44  H25 UNL     1       2.898  -0.859   0.276  1.00  0.00           H  
HETATM   45  H26 UNL     1       3.645  -1.063   3.272  1.00  0.00           H  
HETATM   46  H27 UNL     1       4.352  -2.087   2.025  1.00  0.00           H  
HETATM   47  H28 UNL     1       5.848  -0.242   2.649  1.00  0.00           H  
HETATM   48  H29 UNL     1       4.526   0.975   2.275  1.00  0.00           H  
HETATM   49  H30 UNL     1       6.510   2.031  -1.532  1.00  0.00           H  
HETATM   50  H31 UNL     1       8.047   1.270  -1.051  1.00  0.00           H  
HETATM   51  H32 UNL     1       6.740   0.198  -1.639  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   23   24
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8   33   34
CONECT    8    9   35   36
CONECT    9   10   10   37
CONECT   10   11   38
CONECT   11   12   39   40
CONECT   12   13   41   42
CONECT   13   14   43   44
CONECT   14   15   45   46
CONECT   15   16   47   48
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   49   50   51
END

HMDB0061858
     RDKit          3D
7-Hexadecenoic acid, methyl ester
 51 50  0  0  0  0  0  0  0  0999 V2000
   -6.4983   -0.0977   -0.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6077    0.2216    0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229    1.3848    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8532    1.0840   -1.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9315   -0.1193   -0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1040   -0.3603   -2.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520   -1.4624   -2.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012   -1.4420   -1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4050   -1.4506    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468   -0.5231    1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7831    0.6044    0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330    0.4856    1.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7009   -0.8240    1.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9193   -1.0574    2.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9675   -0.0252    1.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4937    0.0912    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1029   -0.6549   -0.3137 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4564    1.0389    0.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9452    1.1259   -1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4924    0.7408   -1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5203   -0.3332   -0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1391   -1.0356   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0426   -0.6484    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2917    0.5432    1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0502    1.6523    0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3111    2.2918   -0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    1.9387   -1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4454    0.7948   -1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4254    0.1395    0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6068   -0.9731   -0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5661    0.6285   -2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654   -0.4574   -2.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7516   -2.4271   -1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926   -1.6760   -3.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5749   -2.4082   -1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151   -0.6489   -1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0464   -2.2944    0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811   -0.5670    2.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044    0.7045   -0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502    1.5997    1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934    1.3351    1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417    0.4439    2.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051   -1.6729    1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984   -0.8592    0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447   -1.0630    3.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3519   -2.0874    2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8476   -0.2424    2.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255    0.9745    2.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5096    2.0307   -1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0467    1.2701   -1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7396    0.1982   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  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
 18 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-Hexadecenoate, methyl ester	Generator

Chemical Formula

C₁₇H₃₂O₂

Average Molecular Weight

268.4348

Monoisotopic Molecular Weight

268.240230268

IUPAC Name

methyl (7Z)-hexadec-7-enoate

Traditional Name

methyl (7Z)-hexadec-7-enoate

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCCC)=C(/[H])CCCCCC(=O)OC

InChI Identifier

InChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h10-11H,3-9,12-16H2,1-2H3/b11-10-

InChI Key

FXCDESKKWMGGON-KHPPLWFESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid methyl esters

Alternative Parents

Substituents

Fatty acid methyl ester
Methyl ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Wax monoesters (LMFA07010496 )

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	9.4e-05 g/L	ALOGPS
logP	6.86	ALOGPS
logP	6.04	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	82.97 m³·mol⁻¹	ChemAxon
Polarizability	34.85 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]+	172.427	31661259
DarkChem	[M-H]-	173.66	31661259
DeepCCS	[M+H]+	180.982	30932474
DeepCCS	[M-H]-	178.624	30932474
DeepCCS	[M-2H]-	211.51	30932474
DeepCCS	[M+Na]+	187.075	30932474
AllCCS	[M+H]+	176.1	32859911
AllCCS	[M+H-H2O]+	173.0	32859911
AllCCS	[M+NH4]+	179.0	32859911
AllCCS	[M+Na]+	179.8	32859911
AllCCS	[M-H]-	175.1	32859911
AllCCS	[M+Na-2H]-	176.6	32859911
AllCCS	[M+HCOO]-	178.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-Hexadecenoic acid, methyl ester	[H]\C(CCCCCCCC)=C(/[H])CCCCCC(=O)OC	2367.6	Standard polar	33892256
7-Hexadecenoic acid, methyl ester	[H]\C(CCCCCCCC)=C(/[H])CCCCCC(=O)OC	1888.3	Standard non polar	33892256
7-Hexadecenoic acid, methyl ester	[H]\C(CCCCCCCC)=C(/[H])CCCCCC(=O)OC	1947.9	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 - 7-Hexadecenoic acid, methyl ester GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ufu-9830000000-aaa33e5900006d0f4b5b	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hexadecenoic acid, methyl ester GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hexadecenoic acid, methyl ester 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 - 7-Hexadecenoic acid, methyl ester 10V, Positive-QTOF	splash10-014r-0190000000-2df6102f0e4873b3f5ea	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hexadecenoic acid, methyl ester 20V, Positive-QTOF	splash10-0ap4-6970000000-533ff1586834bacfe7ed	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hexadecenoic acid, methyl ester 40V, Positive-QTOF	splash10-0006-9800000000-6c4b319916ac3b03e784	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hexadecenoic acid, methyl ester 10V, Negative-QTOF	splash10-014i-0090000000-d2c817fcfb52964e310a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hexadecenoic acid, methyl ester 20V, Negative-QTOF	splash10-014r-1090000000-ee85e9fc25f1d33725c7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hexadecenoic acid, methyl ester 40V, Negative-QTOF	splash10-052f-9250000000-b16e60751437b528a3eb	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hexadecenoic acid, methyl ester 10V, Negative-QTOF	splash10-00kr-0090000000-21a9f4206b90277b8843	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hexadecenoic acid, methyl ester 20V, Negative-QTOF	splash10-014r-0090000000-46c82164af8eba2aed5c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hexadecenoic acid, methyl ester 40V, Negative-QTOF	splash10-0a4i-9450000000-070d95c1e2ff67e88f86	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hexadecenoic acid, methyl ester 10V, Positive-QTOF	splash10-014i-4290000000-fbc2f4544561c178b573	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hexadecenoic acid, methyl ester 20V, Positive-QTOF	splash10-0670-9560000000-c3b7428533510e5ba857	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hexadecenoic acid, methyl ester 40V, Positive-QTOF	splash10-0a59-9100000000-88d1ce9003a5ed2d404e	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14029831

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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 7-Hexadecenoic acid, methyl ester (HMDB0061858)

MOL for HMDB0061858 (7-Hexadecenoic acid, methyl ester)

3D MOL for HMDB0061858 (7-Hexadecenoic acid, methyl ester)

3D SDF for HMDB0061858 (7-Hexadecenoic acid, methyl ester)

3D-SDF for HMDB0061858 (7-Hexadecenoic acid, methyl ester)

PDB for HMDB0061858 (7-Hexadecenoic acid, methyl ester)

3D PDB for HMDB0061858 (7-Hexadecenoic acid, methyl ester)

SMILES for HMDB0061858 (7-Hexadecenoic acid, methyl ester)

INCHI for HMDB0061858 (7-Hexadecenoic acid, methyl ester)

Structure for HMDB0061858 (7-Hexadecenoic acid, methyl ester)

3D Structure for HMDB0061858 (7-Hexadecenoic acid, methyl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra