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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 12:15:52 UTC

Update Date

2021-09-24 12:15:52 UTC

HMDB ID

HMDB0304766

Secondary Accession Numbers

None

Metabolite Identification

Common Name

trans-12-Octadecenoic acid

Description

12-Octadecenoic acid, also known as 12-octadecenoate, 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 very few articles have been published on 12-Octadecenoic acid.

Structure

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

HMDB0304766
     RDKit          3D
trans-12-Octadecenoic acid
 54 53  0  0  0  0  0  0  0  0999 V2000
   -8.5777   -0.0239    1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1511    0.4538    1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3651   -0.4388    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9098    0.0200   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1171   -0.8641   -0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7172   -0.3264   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1757    0.0960   -2.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7943    0.6226   -2.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2280    0.5720   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1912    1.1399   -0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791    1.1505    0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623   -0.1281    1.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7611   -1.2788    0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2042   -1.1048    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370   -0.1640   -0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    0.0194   -1.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7514    0.5252   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0667   -0.3832    0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0756   -1.6289    0.7868 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3890    0.0737    2.2199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6297   -1.0446    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2899    0.6690    0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9005   -0.0963    2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6928    0.5166    1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1703    1.4890    0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7922   -0.4211   -0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3661   -1.4661    0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9207    1.0734   -0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4251   -0.0157    0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0393   -1.9036   -0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5441   -0.9199   -1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196   -0.3197    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7803    0.0351   -2.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326    1.6880   -2.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020    0.0098   -2.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825   -0.5032   -0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283    1.1715    0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852    0.5824   -1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    2.1982   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410    1.6841    1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714    1.8833    0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196   -0.4787    1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435    0.1487    2.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371   -2.2043    1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2872   -1.5764   -0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6244   -2.1475    0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7019   -0.7396    1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8468   -0.4242   -1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0311    0.8437   -0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2440   -0.8964   -1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8027    0.7779   -2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2431    1.4542    0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6797    0.9525   -0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -0.3524    2.9632 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  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
  5 31  1  0
  6 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


  Mrv1652304032018342D          

 20 19  0  0  0  0            999 V2000
   -1.4300   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1450   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8599   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5747   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2896   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0046   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7194   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4364   -0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7194    0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2893   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0030   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7187   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4364   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304766

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C\CCCCCCCCCCC(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/h6-7H,2-5,8-17H2,1H3,(H,19,20)/b7-6+

> <INCHI_KEY>
OXEDXHIBHVMDST-VOTSOKGWSA-N

> <FORMULA>
C18H34O2

> <MOLECULAR_WEIGHT>
282.468

> <EXACT_MASS>
282.255880335

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.65661579876064

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(12E)-octadec-12-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>
87.4022

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-12-octadecenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304766
     RDKit          3D
trans-12-Octadecenoic acid
 54 53  0  0  0  0  0  0  0  0999 V2000
   -8.5777   -0.0239    1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1511    0.4538    1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3651   -0.4388    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9098    0.0200   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1171   -0.8641   -0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7172   -0.3264   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1757    0.0960   -2.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7943    0.6226   -2.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2280    0.5720   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1912    1.1399   -0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791    1.1505    0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623   -0.1281    1.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7611   -1.2788    0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2042   -1.1048    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370   -0.1640   -0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    0.0194   -1.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7514    0.5252   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0667   -0.3832    0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0756   -1.6289    0.7868 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3890    0.0737    2.2199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6297   -1.0446    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2899    0.6690    0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9005   -0.0963    2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6928    0.5166    1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1703    1.4890    0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7922   -0.4211   -0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3661   -1.4661    0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9207    1.0734   -0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4251   -0.0157    0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0393   -1.9036   -0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5441   -0.9199   -1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196   -0.3197    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7803    0.0351   -2.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326    1.6880   -2.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020    0.0098   -2.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825   -0.5032   -0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283    1.1715    0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852    0.5824   -1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    2.1982   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410    1.6841    1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714    1.8833    0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196   -0.4787    1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435    0.1487    2.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371   -2.2043    1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2872   -1.5764   -0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6244   -2.1475    0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7019   -0.7396    1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8468   -0.4242   -1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0311    0.8437   -0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2440   -0.8964   -1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8027    0.7779   -2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2431    1.4542    0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6797    0.9525   -0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -0.3524    2.9632 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  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
  5 31  1  0
  6 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                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0      -2.669  -0.386   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.335  -1.155   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.004  -1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.001  -0.386   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.338  -0.386   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.335  -1.155   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.673  -1.155   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -0.386   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.007  -0.386   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.003  -1.155   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.342  -1.155   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -0.386   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.676  -0.386   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.671  -1.155   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -12.015  -1.155   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0     -10.676   1.155   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.007  -0.386   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.339  -1.155   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.675  -0.386   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.015  -1.155   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15   16                                                  
CONECT   14   12   17                                                       
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0304766
HETATM    1  C1  UNL     1      -8.578  -0.024   1.059  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.151   0.454   1.002  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.365  -0.439   0.064  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.910   0.020  -0.014  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.117  -0.864  -0.949  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.717  -0.326  -0.950  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.176   0.096  -2.073  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.794   0.623  -2.052  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.228   0.572  -0.648  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.191   1.140  -0.756  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.879   1.151   0.578  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.062  -0.128   1.256  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.761  -1.279   0.676  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.204  -1.105   0.333  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.437  -0.164  -0.758  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.845   0.019  -1.199  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.751   0.525  -0.153  1.00  0.00           C  
HETATM   18  C18 UNL     1       7.067  -0.383   0.925  1.00  0.00           C  
HETATM   19  O1  UNL     1       7.076  -1.629   0.787  1.00  0.00           O  
HETATM   20  O2  UNL     1       7.389   0.074   2.220  1.00  0.00           O  
HETATM   21  H1  UNL     1      -8.630  -1.045   0.643  1.00  0.00           H  
HETATM   22  H2  UNL     1      -9.290   0.669   0.571  1.00  0.00           H  
HETATM   23  H3  UNL     1      -8.901  -0.096   2.122  1.00  0.00           H  
HETATM   24  H4  UNL     1      -6.693   0.517   1.999  1.00  0.00           H  
HETATM   25  H5  UNL     1      -7.170   1.489   0.557  1.00  0.00           H  
HETATM   26  H6  UNL     1      -6.792  -0.421  -0.958  1.00  0.00           H  
HETATM   27  H7  UNL     1      -6.366  -1.466   0.436  1.00  0.00           H  
HETATM   28  H8  UNL     1      -4.921   1.073  -0.357  1.00  0.00           H  
HETATM   29  H9  UNL     1      -4.425  -0.016   0.975  1.00  0.00           H  
HETATM   30  H10 UNL     1      -4.039  -1.904  -0.577  1.00  0.00           H  
HETATM   31  H11 UNL     1      -4.544  -0.920  -1.963  1.00  0.00           H  
HETATM   32  H12 UNL     1      -2.220  -0.320   0.016  1.00  0.00           H  
HETATM   33  H13 UNL     1      -2.780   0.035  -2.970  1.00  0.00           H  
HETATM   34  H14 UNL     1      -0.733   1.688  -2.372  1.00  0.00           H  
HETATM   35  H15 UNL     1      -0.102   0.010  -2.683  1.00  0.00           H  
HETATM   36  H16 UNL     1      -0.182  -0.503  -0.368  1.00  0.00           H  
HETATM   37  H17 UNL     1      -0.828   1.172   0.066  1.00  0.00           H  
HETATM   38  H18 UNL     1       1.685   0.582  -1.544  1.00  0.00           H  
HETATM   39  H19 UNL     1       1.101   2.198  -1.085  1.00  0.00           H  
HETATM   40  H20 UNL     1       1.041   1.684   1.242  1.00  0.00           H  
HETATM   41  H21 UNL     1       2.671   1.883   0.693  1.00  0.00           H  
HETATM   42  H22 UNL     1       1.020  -0.479   1.635  1.00  0.00           H  
HETATM   43  H23 UNL     1       2.543   0.149   2.279  1.00  0.00           H  
HETATM   44  H24 UNL     1       2.637  -2.204   1.342  1.00  0.00           H  
HETATM   45  H25 UNL     1       2.287  -1.576  -0.336  1.00  0.00           H  
HETATM   46  H26 UNL     1       4.624  -2.148   0.116  1.00  0.00           H  
HETATM   47  H27 UNL     1       4.702  -0.740   1.292  1.00  0.00           H  
HETATM   48  H28 UNL     1       3.847  -0.424  -1.695  1.00  0.00           H  
HETATM   49  H29 UNL     1       4.031   0.844  -0.503  1.00  0.00           H  
HETATM   50  H30 UNL     1       6.244  -0.896  -1.720  1.00  0.00           H  
HETATM   51  H31 UNL     1       5.803   0.778  -2.052  1.00  0.00           H  
HETATM   52  H32 UNL     1       6.243   1.454   0.276  1.00  0.00           H  
HETATM   53  H33 UNL     1       7.680   0.953  -0.641  1.00  0.00           H  
HETATM   54  H34 UNL     1       6.830  -0.352   2.963  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   30   31
CONECT    6    7    7   32
CONECT    7    8   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

HMDB0304766
     RDKit          3D
trans-12-Octadecenoic acid
 54 53  0  0  0  0  0  0  0  0999 V2000
   -8.5777   -0.0239    1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1511    0.4538    1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3651   -0.4388    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9098    0.0200   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1171   -0.8641   -0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7172   -0.3264   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1757    0.0960   -2.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7943    0.6226   -2.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2280    0.5720   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1912    1.1399   -0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791    1.1505    0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623   -0.1281    1.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7611   -1.2788    0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2042   -1.1048    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370   -0.1640   -0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    0.0194   -1.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7514    0.5252   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0667   -0.3832    0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0756   -1.6289    0.7868 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3890    0.0737    2.2199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6297   -1.0446    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2899    0.6690    0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9005   -0.0963    2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6928    0.5166    1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1703    1.4890    0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7922   -0.4211   -0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3661   -1.4661    0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9207    1.0734   -0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4251   -0.0157    0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0393   -1.9036   -0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5441   -0.9199   -1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196   -0.3197    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7803    0.0351   -2.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326    1.6880   -2.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020    0.0098   -2.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825   -0.5032   -0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283    1.1715    0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852    0.5824   -1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    2.1982   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410    1.6841    1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714    1.8833    0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196   -0.4787    1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435    0.1487    2.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371   -2.2043    1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2872   -1.5764   -0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6244   -2.1475    0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7019   -0.7396    1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8468   -0.4242   -1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0311    0.8437   -0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2440   -0.8964   -1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8027    0.7779   -2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2431    1.4542    0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6797    0.9525   -0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -0.3524    2.9632 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  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
  5 31  1  0
  6 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
12-Octadecenoate	Generator
12-Octadecenoic acid, (trans)-isomer	MeSH
12-Octadecenoic acid, (cis)-isomer	MeSH
trans-12-Octadecenoic acid	MeSH
12-Octadecenoic acid, sodium salt, (Z)-isomer	MeSH
cis-12-Octadecenoic acid	MeSH
12-Octadecenoic acid	MeSH
trans-12-Octadecenoate	Generator
trans-12-Elaidate	Generator

Chemical Formula

C₁₈H₃₄O₂

Average Molecular Weight

282.468

Monoisotopic Molecular Weight

282.255880335

IUPAC Name

(12E)-octadec-12-enoic acid

Traditional Name

trans-12-octadecenoic acid

CAS Registry Number

Not Available

SMILES

CCCCC\C=C\CCCCCCCCCCC(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/h6-7H,2-5,8-17H2,1H3,(H,19,20)/b7-6+

InChI Key

OXEDXHIBHVMDST-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

Unsaturated fatty acids (LMFA01030079 )

Ontology

Not Available

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Process

Not Available

Role

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
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	37.66 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
AllCCS	[M+H]+	179.569	32859911
AllCCS	[M+H-H2O]+	176.578	32859911
AllCCS	[M+Na]+	183.137	32859911
AllCCS	[M+NH4]+	182.341	32859911
AllCCS	[M-H]-	179.428	32859911
AllCCS	[M+Na-2H]-	181.0	32859911
AllCCS	[M+HCOO]-	182.877	32859911
DeepCCS	[M+H]+	176.059	30932474
DeepCCS	[M-H]-	172.04	30932474
DeepCCS	[M-2H]-	209.292	30932474
DeepCCS	[M+Na]+	185.141	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-12-Octadecenoic acid 10V, Positive-QTOF	splash10-014i-0090000000-416d0295409674fb6201	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-12-Octadecenoic acid 20V, Positive-QTOF	splash10-00s9-4490000000-d72b47b09dc6b66601b9	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-12-Octadecenoic acid 40V, Positive-QTOF	splash10-0096-9830000000-c9682ef7b4353a37bab1	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-12-Octadecenoic acid 10V, Negative-QTOF	splash10-001i-0090000000-1b80c5a75129c09b94ae	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-12-Octadecenoic acid 20V, Negative-QTOF	splash10-01qi-0090000000-594a087f3d32d156a36b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-12-Octadecenoic acid 40V, Negative-QTOF	splash10-0a4l-9240000000-f0de86795f91fdc1c255	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-12-Octadecenoic acid 10V, Positive-QTOF	splash10-00lr-4190000000-365ff376b38624bd7227	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-12-Octadecenoic acid 20V, Positive-QTOF	splash10-067j-9410000000-37545d540c475f9bfb1c	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-12-Octadecenoic acid 40V, Positive-QTOF	splash10-0apl-9000000000-c18ec76f26b8409eeaee	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-12-Octadecenoic acid 10V, Negative-QTOF	splash10-001i-0090000000-8b8562cadde7e7a8ba4f	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-12-Octadecenoic acid 20V, Negative-QTOF	splash10-01q9-1090000000-827ccf4b0fb321cd543d	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-12-Octadecenoic acid 40V, Negative-QTOF	splash10-0006-9220000000-1c7449a06115fc041374	2021-10-22	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

FDB098128

KNApSAcK ID

Not Available

Chemspider ID

4445889

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5282762

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

Not Available

Showing metabocard for trans-12-Octadecenoic acid (HMDB0304766)

MOL for HMDB0304766 (trans-12-Octadecenoic acid)

3D MOL for HMDB0304766 (trans-12-Octadecenoic acid)

3D SDF for HMDB0304766 (trans-12-Octadecenoic acid)

3D-SDF for HMDB0304766 (trans-12-Octadecenoic acid)

PDB for HMDB0304766 (trans-12-Octadecenoic acid)

3D PDB for HMDB0304766 (trans-12-Octadecenoic acid)

SMILES for HMDB0304766 (trans-12-Octadecenoic acid)

INCHI for HMDB0304766 (trans-12-Octadecenoic acid)

Structure for HMDB0304766 (trans-12-Octadecenoic acid)

3D Structure for HMDB0304766 (trans-12-Octadecenoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra