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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:10:14 UTC

Update Date

2022-03-07 02:57:02 UTC

HMDB ID

HMDB0041480

Secondary Accession Numbers

HMDB41480

Metabolite Identification

Common Name

(Z)-13-Octadecenoic acid

Description

(Z)-13-Octadecenoic acid is a member of the class of compounds known as long-chain fatty acids. Long-chain fatty acids are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. (Z)-13-octadecenoic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Within the cell, (Z)-13-octadecenoic acid is primarily located in the membrane (predicted from logP). It can also be found in the extracellular space. (Z)-13-Octadecenoic acid is a constituent of various lipid fractions from fish and some cooked foods.

Structure

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

HMDB0062218
     RDKit          3D
(E)-13-Octadecenoic acid
 54 53  0  0  0  0  0  0  0  0999 V2000
    6.6473   -1.6205   -1.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9167   -0.7537   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588    0.6608   -1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5371    1.7142   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627    1.7947   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366    1.0766   -0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668    1.1064   -0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606    1.9680    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2025    1.4753    1.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182    0.1153    1.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619   -0.3264    1.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2614   -0.2964    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7141   -0.8548    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2441   -0.7877   -1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6574   -1.3137   -1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5992   -0.5230   -0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0092   -1.1112   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9209   -0.3324    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4861    0.6313    1.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2575   -0.6648    0.4967 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4734   -1.0577   -2.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0462   -2.5188   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8757   -1.9479   -2.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9150   -1.0963   -0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5061   -0.8962    0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8670    0.8171   -2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2837    0.7921   -1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9512    1.7350    0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8796    2.7125   -0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6059    2.5731    0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7665    0.3798   -1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4137    1.2978   -1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4350    0.0382   -0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5467    3.0382   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0378    2.1759   -0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834    1.5479    1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190    2.2249    2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524   -0.6633    1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091   -0.1631    2.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581    0.1571    2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6709   -1.4314    1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906   -0.9843   -0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3867    0.6481   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483   -1.8522    0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073   -0.1710    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2387    0.2599   -1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6340   -1.4035   -1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6105   -2.3919   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0332   -1.3021   -2.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3015   -0.5145    0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5895    0.5158   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0130   -2.1752   -0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3131   -1.0535   -1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6674   -1.2486    1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 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
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 20 54  1  0
M  END


  Mrv1652302151909492D          

 20 19  0  0  0  0            999 V2000
    2.6151    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041480

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-6H,2-4,7-17H2,1H3,(H,19,20)/b6-5-

> <INCHI_KEY>
BDLLSHRIFPDGQB-WAYWQWQTSA-N

> <FORMULA>
C18H34O2

> <MOLECULAR_WEIGHT>
282.468

> <EXACT_MASS>
282.255880335

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.184496182200064

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(13Z)-octadec-13-enoic acid

> <ALOGPS_LOGP>
7.66

> <JCHEM_LOGP>
6.783798451000001

> <ALOGPS_LOGS>
-6.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
87.40219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(13Z)-octadec-13-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062218
     RDKit          3D
(E)-13-Octadecenoic acid
 54 53  0  0  0  0  0  0  0  0999 V2000
    6.6473   -1.6205   -1.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9167   -0.7537   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588    0.6608   -1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5371    1.7142   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627    1.7947   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366    1.0766   -0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668    1.1064   -0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606    1.9680    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2025    1.4753    1.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182    0.1153    1.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619   -0.3264    1.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2614   -0.2964    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7141   -0.8548    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2441   -0.7877   -1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6574   -1.3137   -1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5992   -0.5230   -0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0092   -1.1112   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9209   -0.3324    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4861    0.6313    1.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2575   -0.6648    0.4967 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4734   -1.0577   -2.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0462   -2.5188   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8757   -1.9479   -2.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9150   -1.0963   -0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5061   -0.8962    0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8670    0.8171   -2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2837    0.7921   -1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9512    1.7350    0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8796    2.7125   -0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6059    2.5731    0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7665    0.3798   -1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4137    1.2978   -1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4350    0.0382   -0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5467    3.0382   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0378    2.1759   -0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834    1.5479    1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190    2.2249    2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524   -0.6633    1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091   -0.1631    2.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581    0.1571    2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6709   -1.4314    1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906   -0.9843   -0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3867    0.6481   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483   -1.8522    0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073   -0.1710    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2387    0.2599   -1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6340   -1.4035   -1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6105   -2.3919   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0332   -1.3021   -2.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3015   -0.5145    0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5895    0.5158   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0130   -2.1752   -0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3131   -1.0535   -1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6674   -1.2486    1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 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
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 20 54  1  0
M  END

HEADER    PROTEIN                                 15-FEB-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-FEB-19         0                                  
HETATM    1  C   UNK     0       4.882  12.058   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.215  11.288   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.215   9.748   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.549   8.978   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.549   7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.883   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      26.220   7.438   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      24.887   5.128   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                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0041480
HETATM    1  C1  UNL     1       6.415  -2.081   0.099  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.253  -1.692  -1.353  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.836  -1.273  -1.673  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.419  -0.069  -0.826  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.056   0.268  -1.192  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.058   0.244  -0.294  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.220  -0.108   1.083  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.001   0.803   2.201  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.768   1.470   2.559  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.071   2.520   1.841  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.464   2.348   0.491  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.440   1.198   0.372  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.600   1.429   1.279  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.628   0.300   1.196  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.168   0.179  -0.202  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.196  -0.931  -0.310  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.668  -0.964  -1.745  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.678  -2.010  -1.981  1.00  0.00           C  
HETATM   19  O1  UNL     1      -7.110  -2.796  -1.099  1.00  0.00           O  
HETATM   20  O2  UNL     1      -7.188  -2.137  -3.264  1.00  0.00           O  
HETATM   21  H1  UNL     1       6.398  -1.196   0.767  1.00  0.00           H  
HETATM   22  H2  UNL     1       5.741  -2.882   0.414  1.00  0.00           H  
HETATM   23  H3  UNL     1       7.456  -2.495   0.190  1.00  0.00           H  
HETATM   24  H4  UNL     1       6.500  -2.561  -1.988  1.00  0.00           H  
HETATM   25  H5  UNL     1       6.937  -0.872  -1.581  1.00  0.00           H  
HETATM   26  H6  UNL     1       4.818  -0.975  -2.738  1.00  0.00           H  
HETATM   27  H7  UNL     1       4.118  -2.098  -1.552  1.00  0.00           H  
HETATM   28  H8  UNL     1       5.075   0.794  -1.177  1.00  0.00           H  
HETATM   29  H9  UNL     1       4.649  -0.313   0.198  1.00  0.00           H  
HETATM   30  H10 UNL     1       2.866   0.547  -2.238  1.00  0.00           H  
HETATM   31  H11 UNL     1       1.082   0.468  -0.763  1.00  0.00           H  
HETATM   32  H12 UNL     1       3.126  -0.782   1.268  1.00  0.00           H  
HETATM   33  H13 UNL     1       1.395  -0.947   1.244  1.00  0.00           H  
HETATM   34  H14 UNL     1       2.847   1.616   2.201  1.00  0.00           H  
HETATM   35  H15 UNL     1       2.323   0.208   3.157  1.00  0.00           H  
HETATM   36  H16 UNL     1      -0.016   0.618   2.731  1.00  0.00           H  
HETATM   37  H17 UNL     1       0.884   1.820   3.671  1.00  0.00           H  
HETATM   38  H18 UNL     1      -0.808   2.874   2.491  1.00  0.00           H  
HETATM   39  H19 UNL     1       0.700   3.486   1.847  1.00  0.00           H  
HETATM   40  H20 UNL     1       0.233   2.459  -0.352  1.00  0.00           H  
HETATM   41  H21 UNL     1      -1.147   3.285   0.315  1.00  0.00           H  
HETATM   42  H22 UNL     1      -0.912   0.245   0.671  1.00  0.00           H  
HETATM   43  H23 UNL     1      -1.713   1.066  -0.680  1.00  0.00           H  
HETATM   44  H24 UNL     1      -3.061   2.405   1.026  1.00  0.00           H  
HETATM   45  H25 UNL     1      -2.275   1.526   2.355  1.00  0.00           H  
HETATM   46  H26 UNL     1      -3.054  -0.628   1.473  1.00  0.00           H  
HETATM   47  H27 UNL     1      -4.400   0.437   1.956  1.00  0.00           H  
HETATM   48  H28 UNL     1      -4.626   1.139  -0.490  1.00  0.00           H  
HETATM   49  H29 UNL     1      -3.367  -0.070  -0.915  1.00  0.00           H  
HETATM   50  H30 UNL     1      -4.708  -1.910  -0.099  1.00  0.00           H  
HETATM   51  H31 UNL     1      -6.027  -0.818   0.384  1.00  0.00           H  
HETATM   52  H32 UNL     1      -6.008   0.051  -2.027  1.00  0.00           H  
HETATM   53  H33 UNL     1      -4.805  -1.191  -2.416  1.00  0.00           H  
HETATM   54  H34 UNL     1      -8.178  -2.002  -3.418  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24   25
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6    6   30
CONECT    6    7   31
CONECT    7    8   32   33
CONECT    8    9   34   35
CONECT    9   10   36   37
CONECT   10   11   38   39
CONECT   11   12   40   41
CONECT   12   13   42   43
CONECT   13   14   44   45
CONECT   14   15   46   47
CONECT   15   16   48   49
CONECT   16   17   50   51
CONECT   17   18   52   53
CONECT   18   19   19   20
CONECT   20   54
END

HMDB0062218
     RDKit          3D
(E)-13-Octadecenoic acid
 54 53  0  0  0  0  0  0  0  0999 V2000
    6.6473   -1.6205   -1.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9167   -0.7537   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588    0.6608   -1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5371    1.7142   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627    1.7947   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366    1.0766   -0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668    1.1064   -0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606    1.9680    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2025    1.4753    1.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182    0.1153    1.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619   -0.3264    1.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2614   -0.2964    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7141   -0.8548    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2441   -0.7877   -1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6574   -1.3137   -1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5992   -0.5230   -0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0092   -1.1112   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9209   -0.3324    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4861    0.6313    1.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2575   -0.6648    0.4967 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4734   -1.0577   -2.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0462   -2.5188   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8757   -1.9479   -2.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9150   -1.0963   -0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5061   -0.8962    0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8670    0.8171   -2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2837    0.7921   -1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9512    1.7350    0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8796    2.7125   -0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6059    2.5731    0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7665    0.3798   -1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4137    1.2978   -1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4350    0.0382   -0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5467    3.0382   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0378    2.1759   -0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834    1.5479    1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190    2.2249    2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524   -0.6633    1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091   -0.1631    2.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581    0.1571    2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6709   -1.4314    1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906   -0.9843   -0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3867    0.6481   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483   -1.8522    0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073   -0.1710    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2387    0.2599   -1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6340   -1.4035   -1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6105   -2.3919   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0332   -1.3021   -2.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3015   -0.5145    0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5895    0.5158   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0130   -2.1752   -0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3131   -1.0535   -1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6674   -1.2486    1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 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
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 20 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(Z)-13-Octadecenoate	Generator
13Z-Octadecenoate	HMDB
13-Octadecenoic acid	HMDB
13-Octadecenoic acid, (e)-isomer	HMDB
13-Octadecenoic acid, sodium salt, (Z)-isomer	HMDB
cis-13-Octadecenoic acid	HMDB
(13Z)-13-Octadecenoic acid	HMDB
(13Z)-Octadecenoate	HMDB
(Z)-13-Octadecenoic acid	HMDB

Chemical Formula

C₁₈H₃₄O₂

Average Molecular Weight

282.468

Monoisotopic Molecular Weight

282.255880335

IUPAC Name

(13Z)-octadec-13-enoic acid

Traditional Name

(13Z)-octadec-13-enoic acid

CAS Registry Number

13126-39-1

SMILES

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

InChI Identifier

InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-6H,2-4,7-17H2,1H3,(H,19,20)/b6-5-

InChI Key

BDLLSHRIFPDGQB-WAYWQWQTSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

octadecenoic acid (CHEBI:82617 )
Unsaturated fatty acids (LMFA01030290 )

Ontology

Not Available

Urine (HMDB: HMDB0041480)

Cellular substructure

Extracellular (HMDB: HMDB0041480)
Membrane (HMDB: HMDB0041480)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041480)

Source

Endogenous

Endogenous (HMDB: HMDB0041480)

Animal

Animal (HMDB: HMDB0041480)

Exogenous

Food

Food (HMDB: HMDB0041480)

Animal origin

Poultry

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Aquatic origin

Fish

Fishes (FooDB: FOOD00865)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0041480)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0041480)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0041480)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041480)

Nutrient

Nutrient (HMDB: HMDB0041480)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	26.5 - 27 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.012 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00012 g/L	ALOGPS
logP	7.66	ALOGPS
logP	6.78	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	4.95	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	15	ChemAxon
Refractivity	87.4 m³·mol⁻¹	ChemAxon
Polarizability	37.18 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]+	177.055	31661259
DarkChem	[M-H]-	177.293	31661259
DeepCCS	[M+H]+	174.894	30932474
DeepCCS	[M-H]-	170.875	30932474
DeepCCS	[M-2H]-	208.248	30932474
DeepCCS	[M+Na]+	184.041	30932474
AllCCS	[M+H]+	179.6	32859911
AllCCS	[M+H-H2O]+	176.6	32859911
AllCCS	[M+NH4]+	182.3	32859911
AllCCS	[M+Na]+	183.1	32859911
AllCCS	[M-H]-	179.4	32859911
AllCCS	[M+Na-2H]-	181.0	32859911
AllCCS	[M+HCOO]-	182.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(Z)-13-Octadecenoic acid	CCCC\C=C/CCCCCCCCCCCC(O)=O	3143.4	Standard polar	33892256
(Z)-13-Octadecenoic acid	CCCC\C=C/CCCCCCCCCCCC(O)=O	2094.3	Standard non polar	33892256
(Z)-13-Octadecenoic acid	CCCC\C=C/CCCCCCCCCCCC(O)=O	2154.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(Z)-13-Octadecenoic acid,1TMS,isomer #1	CCCC/C=C\CCCCCCCCCCCC(=O)O[Si](C)(C)C	2225.8	Semi standard non polar	33892256
(Z)-13-Octadecenoic acid,1TBDMS,isomer #1	CCCC/C=C\CCCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	2486.4	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)-13-Octadecenoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9630000000-4edbe8b90b6f30fc1b8c	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-13-Octadecenoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-009i-9541000000-18a88bfb1c9dd5dad386	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-13-Octadecenoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-13-Octadecenoic 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)-13-Octadecenoic acid 10V, Positive-QTOF	splash10-014i-0090000000-c07df8fac69478dc192d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-13-Octadecenoic acid 20V, Positive-QTOF	splash10-014r-4590000000-1e96b39182f3370a109b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-13-Octadecenoic acid 40V, Positive-QTOF	splash10-0076-8930000000-3da2ada827252be2fde6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-13-Octadecenoic acid 10V, Negative-QTOF	splash10-001i-0090000000-1b80c5a75129c09b94ae	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-13-Octadecenoic acid 20V, Negative-QTOF	splash10-01qi-0090000000-594a087f3d32d156a36b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-13-Octadecenoic acid 40V, Negative-QTOF	splash10-0a4l-9130000000-78479e11a103c868854a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-13-Octadecenoic acid 10V, Negative-QTOF	splash10-001i-0090000000-8b8562cadde7e7a8ba4f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-13-Octadecenoic acid 20V, Negative-QTOF	splash10-01q9-1090000000-676fc61b5e3d5d0e5859	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-13-Octadecenoic acid 40V, Negative-QTOF	splash10-0006-9220000000-87d90b2e18cee3f024b0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-13-Octadecenoic acid 10V, Positive-QTOF	splash10-00lr-4190000000-66467fcf35ab48987e8f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-13-Octadecenoic acid 20V, Positive-QTOF	splash10-05nb-9410000000-0487cdfe93d429e74a77	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-13-Octadecenoic acid 40V, Positive-QTOF	splash10-0aor-9000000000-c1fb70834681e994cbd0	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4471866

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5312441

PDB ID

Not Available

ChEBI ID

82617

Food Biomarker Ontology

Not Available

VMH ID

M00019

MarkerDB ID

Not Available

Good Scents ID

rw1892811

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)-13-Octadecenoic acid (HMDB0041480)

MOL for HMDB0041480 ((Z)-13-Octadecenoic acid)

3D MOL for HMDB0041480 ((Z)-13-Octadecenoic acid)

3D SDF for HMDB0041480 ((Z)-13-Octadecenoic acid)

3D-SDF for HMDB0041480 ((Z)-13-Octadecenoic acid)

PDB for HMDB0041480 ((Z)-13-Octadecenoic acid)

3D PDB for HMDB0041480 ((Z)-13-Octadecenoic acid)

SMILES for HMDB0041480 ((Z)-13-Octadecenoic acid)

INCHI for HMDB0041480 ((Z)-13-Octadecenoic acid)

Structure for HMDB0041480 ((Z)-13-Octadecenoic acid)

3D Structure for HMDB0041480 ((Z)-13-Octadecenoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra