Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Show more...Show more...Show more...Show more...

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-03-07 02:49:03 UTC

HMDB ID

HMDB0000573

Secondary Accession Numbers

HMDB00573

Metabolite Identification

Common Name

Elaidic acid

Description

Elaidic acid, also known as (9E)-octadecenoic acid, 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. Elaidic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Elaidic acid is the major trans fat found in hydrogenated vegetable oils and occurs in small amounts in caprine and bovine milk (very roughly 0.1 % of the fatty acids) and some meats. It is the trans isomer of oleic acid. The name of the elaidinization reaction comes from elaidic acid. Elaidic acid increases CETP activity, which in turn raises VLDL and lowers HDL cholesterol (Wikipedia ).

Structure

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

HMDB0000573
     RDKit          3D
Elaidic acid
 54 53  0  0  0  0  0  0  0  0999 V2000
   -7.3773    0.9259    1.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6569   -0.2275    0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7927   -0.0439   -0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1095   -1.1660   -1.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6549   -1.2246   -1.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9824    0.0608   -1.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157   -0.0965   -1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372    1.1722   -1.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3251    0.9211   -1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143    1.6619   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066    1.3561    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2686    0.1876   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6944   -0.1138   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -0.4271    1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2663   -0.7392    1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2136    0.3836    1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6212    0.0737    1.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2175   -1.0747    0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6404   -1.7628    0.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5332   -1.4364    1.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2013    1.8637    0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4771    0.6837    1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0560    0.9909    2.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5925   -0.1928    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0645   -1.2078    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3162    0.9167   -1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8757   -0.0424   -1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6220   -2.1371   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1869   -0.9985   -2.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1858   -2.0934   -1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5183   -1.4358   -0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3382    0.9184   -0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0914    0.2978   -2.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0432   -0.9635   -1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4489   -0.2063   -0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035    1.3160   -2.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1620    2.0245   -1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2196    0.1067   -1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1664    2.4990    0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3131    2.2758   -0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7551    1.1521    1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7149   -0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    0.3312   -1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9644   -1.0564   -0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3698    0.6866   -0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356   -1.3300    1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5114    0.3802    1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5763   -1.7145    1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2490   -0.8855    2.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8897    1.3048    1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2207    0.6456    0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -0.1381    2.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3096    0.9358    1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7743   -1.8055    2.1557 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  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
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 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

  Mrv1652303202016132D          

 20 19  0  0  0  0            999 V2000
 9997.2734 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9882 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5584 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.7030 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8435 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.4187 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1287 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.1323 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.4139 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.8479 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.6988 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.5616 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9840 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.2773 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.2671 9998.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9840 9999.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.9929 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.7065 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.4222 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.1399 9998.0698    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  2  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  1  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>
HMDB0000573

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC\C=C\CCCCCCCC(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/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+

> <INCHI_KEY>
ZQPPMHVWECSIRJ-MDZDMXLPSA-N

> <FORMULA>
C18H34O2

> <MOLECULAR_WEIGHT>
282.4614

> <EXACT_MASS>
282.255880332

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.64091884376698

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.68

> <JCHEM_LOGP>
6.783798451000001

> <ALOGPS_LOGS>
-6.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283903808

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
87.4022

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
elaidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000573
     RDKit          3D
Elaidic acid
 54 53  0  0  0  0  0  0  0  0999 V2000
   -7.3773    0.9259    1.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6569   -0.2275    0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7927   -0.0439   -0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1095   -1.1660   -1.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6549   -1.2246   -1.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9824    0.0608   -1.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157   -0.0965   -1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372    1.1722   -1.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3251    0.9211   -1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143    1.6619   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066    1.3561    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2686    0.1876   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6944   -0.1138   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -0.4271    1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2663   -0.7392    1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2136    0.3836    1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6212    0.0737    1.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2175   -1.0747    0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6404   -1.7628    0.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5332   -1.4364    1.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2013    1.8637    0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4771    0.6837    1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0560    0.9909    2.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5925   -0.1928    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0645   -1.2078    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3162    0.9167   -1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8757   -0.0424   -1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6220   -2.1371   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1869   -0.9985   -2.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1858   -2.0934   -1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5183   -1.4358   -0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3382    0.9184   -0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0914    0.2978   -2.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0432   -0.9635   -1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4489   -0.2063   -0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035    1.3160   -2.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1620    2.0245   -1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2196    0.1067   -1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1664    2.4990    0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3131    2.2758   -0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7551    1.1521    1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7149   -0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    0.3312   -1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9644   -1.0564   -0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3698    0.6866   -0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356   -1.3300    1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5114    0.3802    1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5763   -1.7145    1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2490   -0.8855    2.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8897    1.3048    1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2207    0.6456    0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -0.1381    2.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3096    0.9358    1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7743   -1.8055    2.1557 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  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
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 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                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0    8661.5778663.832   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8662.9118663.064   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8660.2428663.064   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8664.2468663.832   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8658.9088663.832   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8665.5828663.064   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8657.5748663.064   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8666.9148663.832   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8656.2398663.832   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8668.2498663.064   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8654.9048663.064   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8669.5828663.832   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8653.5708663.832   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8670.9188663.064   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0    8652.2328663.064   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0    8653.5708665.373   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0    8672.2538663.832   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8673.5858663.064   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8674.9218663.832   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8676.2618663.064   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    HMDB0000573
HETATM    1  C1  UNL     1      -7.377   0.926   1.404  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.657  -0.228   0.694  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.793  -0.044  -0.806  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.109  -1.166  -1.532  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.655  -1.225  -1.192  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.982   0.061  -1.569  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.516  -0.097  -1.207  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.737   1.172  -1.556  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.325   0.921  -1.168  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.314   1.662  -0.278  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.707   1.356   0.057  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.269   0.188  -0.683  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.694  -0.114  -0.333  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.849  -0.427   1.117  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.266  -0.739   1.505  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.214   0.384   1.238  1.00  0.00           C  
HETATM   17  C17 UNL     1       7.621   0.074   1.626  1.00  0.00           C  
HETATM   18  C18 UNL     1       8.217  -1.075   0.924  1.00  0.00           C  
HETATM   19  O1  UNL     1       7.640  -1.763   0.051  1.00  0.00           O  
HETATM   20  O2  UNL     1       9.533  -1.436   1.248  1.00  0.00           O  
HETATM   21  H1  UNL     1      -7.201   1.864   0.844  1.00  0.00           H  
HETATM   22  H2  UNL     1      -8.477   0.684   1.391  1.00  0.00           H  
HETATM   23  H3  UNL     1      -7.056   0.991   2.462  1.00  0.00           H  
HETATM   24  H4  UNL     1      -5.592  -0.193   1.002  1.00  0.00           H  
HETATM   25  H5  UNL     1      -7.064  -1.208   1.005  1.00  0.00           H  
HETATM   26  H6  UNL     1      -6.316   0.917  -1.089  1.00  0.00           H  
HETATM   27  H7  UNL     1      -7.876  -0.042  -1.098  1.00  0.00           H  
HETATM   28  H8  UNL     1      -6.622  -2.137  -1.344  1.00  0.00           H  
HETATM   29  H9  UNL     1      -6.187  -0.998  -2.640  1.00  0.00           H  
HETATM   30  H10 UNL     1      -4.186  -2.093  -1.725  1.00  0.00           H  
HETATM   31  H11 UNL     1      -4.518  -1.436  -0.122  1.00  0.00           H  
HETATM   32  H12 UNL     1      -4.338   0.918  -0.964  1.00  0.00           H  
HETATM   33  H13 UNL     1      -4.091   0.298  -2.644  1.00  0.00           H  
HETATM   34  H14 UNL     1      -2.043  -0.964  -1.671  1.00  0.00           H  
HETATM   35  H15 UNL     1      -2.449  -0.206  -0.105  1.00  0.00           H  
HETATM   36  H16 UNL     1      -1.804   1.316  -2.660  1.00  0.00           H  
HETATM   37  H17 UNL     1      -2.162   2.024  -1.023  1.00  0.00           H  
HETATM   38  H18 UNL     1       0.220   0.107  -1.618  1.00  0.00           H  
HETATM   39  H19 UNL     1      -0.166   2.499   0.218  1.00  0.00           H  
HETATM   40  H20 UNL     1       2.313   2.276  -0.194  1.00  0.00           H  
HETATM   41  H21 UNL     1       1.755   1.152   1.138  1.00  0.00           H  
HETATM   42  H22 UNL     1       1.650  -0.715  -0.417  1.00  0.00           H  
HETATM   43  H23 UNL     1       2.237   0.331  -1.795  1.00  0.00           H  
HETATM   44  H24 UNL     1       3.964  -1.056  -0.892  1.00  0.00           H  
HETATM   45  H25 UNL     1       4.370   0.687  -0.701  1.00  0.00           H  
HETATM   46  H26 UNL     1       3.236  -1.330   1.331  1.00  0.00           H  
HETATM   47  H27 UNL     1       3.511   0.380   1.796  1.00  0.00           H  
HETATM   48  H28 UNL     1       5.576  -1.715   1.104  1.00  0.00           H  
HETATM   49  H29 UNL     1       5.249  -0.885   2.627  1.00  0.00           H  
HETATM   50  H30 UNL     1       5.890   1.305   1.749  1.00  0.00           H  
HETATM   51  H31 UNL     1       6.221   0.646   0.139  1.00  0.00           H  
HETATM   52  H32 UNL     1       7.700  -0.138   2.730  1.00  0.00           H  
HETATM   53  H33 UNL     1       8.310   0.936   1.468  1.00  0.00           H  
HETATM   54  H34 UNL     1       9.774  -1.805   2.156  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   32   33
CONECT    7    8   34   35
CONECT    8    9   36   37
CONECT    9   10   10   38
CONECT   10   11   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

HMDB0000573
     RDKit          3D
Elaidic acid
 54 53  0  0  0  0  0  0  0  0999 V2000
   -7.3773    0.9259    1.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6569   -0.2275    0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7927   -0.0439   -0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1095   -1.1660   -1.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6549   -1.2246   -1.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9824    0.0608   -1.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157   -0.0965   -1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372    1.1722   -1.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3251    0.9211   -1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143    1.6619   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066    1.3561    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2686    0.1876   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6944   -0.1138   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -0.4271    1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2663   -0.7392    1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2136    0.3836    1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6212    0.0737    1.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2175   -1.0747    0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6404   -1.7628    0.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5332   -1.4364    1.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2013    1.8637    0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4771    0.6837    1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0560    0.9909    2.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5925   -0.1928    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0645   -1.2078    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3162    0.9167   -1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8757   -0.0424   -1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6220   -2.1371   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1869   -0.9985   -2.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1858   -2.0934   -1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5183   -1.4358   -0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3382    0.9184   -0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0914    0.2978   -2.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0432   -0.9635   -1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4489   -0.2063   -0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035    1.3160   -2.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1620    2.0245   -1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2196    0.1067   -1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1664    2.4990    0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3131    2.2758   -0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7551    1.1521    1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7149   -0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    0.3312   -1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9644   -1.0564   -0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3698    0.6866   -0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356   -1.3300    1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5114    0.3802    1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5763   -1.7145    1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2490   -0.8855    2.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8897    1.3048    1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2207    0.6456    0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -0.1381    2.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3096    0.9358    1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7743   -1.8055    2.1557 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  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
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 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
(9E)-Octadecenoic acid	ChEBI
(e)-Oleic acid	ChEBI
9-OCTADECENOIC ACID	ChEBI
9-trans-Octadecenoic acid	ChEBI
Acide elaidique	ChEBI
D9-trans-Octadecenoic acid	ChEBI
Elaidinsaure	ChEBI
Elaidinsaeure	ChEBI
trans-9-Octadecenoic acid	ChEBI
trans-D9-Octadecenoic acid	ChEBI
trans-Delta(9)-Octadecenoic acid	ChEBI
trans-Elaidic acid	ChEBI
trans-Oleic acid	ChEBI
(9E)-Octadecenoate	Generator
(e)-Oleate	Generator
9-OCTADECENOate	Generator
9-trans-Octadecenoate	Generator
D9-trans-Octadecenoate	Generator
trans-9-Octadecenoate	Generator
trans-D9-Octadecenoate	Generator
trans-delta(9)-Octadecenoate	Generator
trans-Δ(9)-octadecenoate	Generator
trans-Δ(9)-octadecenoic acid	Generator
trans-Elaidate	Generator
trans-Oleate	Generator
Elaidate	Generator
FA(18:1(9E))	HMDB
9-Elaidate	HMDB
18:1 N-9	HMDB
C18:1 N-9	HMDB
Octadec-9-enoic acid	HMDB
Octadec-9-enoate	HMDB
9,10-Octadecenoate	HMDB
9,10-Octadecenoic acid	HMDB
Acid, 9-octadecenoic	HMDB
9 Octadecenoic acid	HMDB
(9E)-9-Octadecenoic acid	HMDB
(e)-9-Octadecenoic acid	HMDB
9-trans-Oleic acid	HMDB
Elaidinic acid	HMDB
delta9-trans-Octadecenoic acid	HMDB
trans-delta9-Octadecenoic acid	HMDB
trans-Δ9-octadecenoic acid	HMDB
Δ9-trans-octadecenoic acid	HMDB
Elaidic acid	KEGG

Chemical Formula

C₁₈H₃₄O₂

Average Molecular Weight

282.4614

Monoisotopic Molecular Weight

282.255880332

IUPAC Name

(9E)-octadec-9-enoic acid

Traditional Name

elaidic acid

CAS Registry Number

112-79-8

SMILES

CCCCCCCC\C=C\CCCCCCCC(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/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+

InChI Key

ZQPPMHVWECSIRJ-MDZDMXLPSA-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

octadec-9-enoic acid (CHEBI:27997 )
Unsaturated fatty acids (C01712 )
Monounsaturated fatty acids (C01712 )
Unsaturated fatty acids (LMFA01030073 )

Ontology

Not Available

Adipose tissue (HMDB: HMDB0000573)
Adipose tissue (HMDB: HMDB0000573)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 14679164)

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0000573)

Cell

Fibroblast

Fibroblast (HMDB: HMDB0000573)

Fibroblasts (HMDB: HMDB0000573)

Excreta

Biofluid or Excreta

Feces (PMID: 23940645)
Urine (HMDB: HMDB0000573)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0000573)

Source

Endogenous

Endogenous (HMDB: HMDB0000573)

Plant

Plant (HMDB: HMDB0000573)

Exogenous

Food

Food (HMDB: HMDB0000573)
Red meat (HMDB: HMDB0000573)

Animal origin

Poultry

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)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

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)

Equine

Horse (FooDB: FOOD00378)

Milk and milk product

Dairy products (HMDB: HMDB0000573)

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Fruit

Tropical fruit

Pomegranate (FooDB: FOOD00151)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0000573)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0000573)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0000573)

Lipid metabolism pathway (HMDB: HMDB0000573)

Cellular process

Cell signaling (HMDB: HMDB0000573)

Biochemical process

Lipid transport (HMDB: HMDB0000573)

Role

Biological role

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0000573)

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0000573)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	42 - 44 °C	Not Available
Boiling Point	360.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.012 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	6.78	Extrapolated

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Not Available	175.8	http://allccs.zhulab.cn/database/detail?ID=AllCCS00002144

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00012 g/L	ALOGPS
logP	7.68	ALOGPS
logP	6.78	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	4.99	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	87.4 m³·mol⁻¹	ChemAxon
Polarizability	37.64 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]+	176.246	31661259
DarkChem	[M-H]-	178.041	31661259
AllCCS	[M+H]+	179.569	32859911
AllCCS	[M-H]-	179.428	32859911
DeepCCS	[M+H]+	179.131	30932474
DeepCCS	[M-H]-	175.111	30932474
DeepCCS	[M-2H]-	212.302	30932474
DeepCCS	[M+Na]+	188.193	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
Elaidic acid	CCCCCCCC\C=C\CCCCCCCC(O)=O	3141.2	Standard polar	33892256
Elaidic acid	CCCCCCCC\C=C\CCCCCCCC(O)=O	2093.8	Standard non polar	33892256
Elaidic acid	CCCCCCCC\C=C\CCCCCCCC(O)=O	2150.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Elaidic acid,1TMS,isomer #1	CCCCCCCC/C=C/CCCCCCCC(=O)O[Si](C)(C)C	2217.5	Semi standard non polar	33892256
Elaidic acid,1TBDMS,isomer #1	CCCCCCCC/C=C/CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	2477.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Elaidic acid GC-MS (1 TMS)	splash10-00nb-5900000000-3ba79fbe1b1b3b18c0ff	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Elaidic acid GC-MS (Non-derivatized)	splash10-00nb-5900000000-3ba79fbe1b1b3b18c0ff	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Elaidic acid GC-EI-TOF (Non-derivatized)	splash10-00mk-3900000000-26468e9cc1331164ac25	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elaidic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f6x-9640000000-29b5681d79890854ef2b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elaidic acid GC-MS (1 TMS) - 70eV, Positive	splash10-0fe0-9431000000-1879934642ac672cb401	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elaidic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elaidic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-052f-9100000000-350dc6d7ac541a3c5b67	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Elaidic acid 20V, Positive-QTOF	splash10-001m-9570000000-3794dff1c5c1baa2e7a1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Elaidic acid 10V, Positive-QTOF	splash10-001i-4690000000-393df6433d9c0c1e4357	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Elaidic acid 40V, Positive-QTOF	splash10-07vi-9660000000-38c5c2044b6ae347c0b7	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elaidic acid 10V, Positive-QTOF	splash10-00lr-0090000000-755e8d1537818580a2fd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elaidic acid 20V, Positive-QTOF	splash10-00y0-4690000000-ca39c5846217fe093227	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elaidic acid 40V, Positive-QTOF	splash10-0596-9830000000-fcb2923d448d11c54559	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elaidic acid 10V, Negative-QTOF	splash10-001i-0090000000-e809fd7222cf63431b77	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elaidic acid 20V, Negative-QTOF	splash10-001r-1090000000-9c340e3d19cbe7013ccd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elaidic acid 40V, Negative-QTOF	splash10-0a4l-9230000000-6e517cda629fcd4df07d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elaidic acid 10V, Negative-QTOF	splash10-001i-0090000000-8b8562cadde7e7a8ba4f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elaidic acid 20V, Negative-QTOF	splash10-01q9-1090000000-827ccf4b0fb321cd543d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elaidic acid 40V, Negative-QTOF	splash10-0006-9220000000-1a90bd2c4041fc8d39eb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elaidic acid 10V, Positive-QTOF	splash10-00lr-3290000000-e57551fac255cafaf4fd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elaidic acid 20V, Positive-QTOF	splash10-067j-9410000000-40bef334a898843c3baf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elaidic acid 40V, Positive-QTOF	splash10-0a5c-9000000000-96ff3dec9c358c726e35	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, experimental)	2012-12-04	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CD₃OD, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane (predicted from logP)

Biospecimen Locations

Blood
Feces

Tissue Locations

Adipose Tissue
Fibroblasts

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	100.00 (42.20 - 128.08) uM	Adult (>18 years old)	Not Specified	Normal	14679164	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	28587349	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	23940645	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25105552	details
Feces	Detected but not Quantified	Not Quantified	Newborn (0-30 days old)	Not Specified	Premature neonates	23210743	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	28587349	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25105552	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	23940645	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	23940645	details

Associated Disorders and Diseases

Disease References

Colorectal cancer

Weir TL, Manter DK, Sheflin AM, Barnett BA, Heuberger AL, Ryan EP: Stool microbiome and metabolome differences between colorectal cancer patients and healthy adults. PLoS One. 2013 Aug 6;8(8):e70803. doi: 10.1371/journal.pone.0070803. Print 2013. [PubMed:23940645 ]
Ni Y, Xie G, Jia W: Metabonomics of human colorectal cancer: new approaches for early diagnosis and biomarker discovery. J Proteome Res. 2014 Sep 5;13(9):3857-70. doi: 10.1021/pr500443c. Epub 2014 Aug 14. [PubMed:25105552 ]
Wang X, Wang J, Rao B, Deng L: Gut flora profiling and fecal metabolite composition of colorectal cancer patients and healthy individuals. Exp Ther Med. 2017 Jun;13(6):2848-2854. doi: 10.3892/etm.2017.4367. Epub 2017 Apr 20. [PubMed:28587349 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

DB04224

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

27997

Food Biomarker Ontology

Not Available

VMH ID

ELAID

MarkerDB ID

Not Available

Good Scents ID

rw1242511

References

Synthesis Reference

Vitagliano, Michele. Formation of elaidic acid. Oli, Grassi, Derivati (1967), 111(12), 77-8.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Andrei G, Snoeck R, Neyts J, Sandvold ML, Myhren F, De Clercq E: Antiviral activity of ganciclovir elaidic acid ester against herpesviruses. Antiviral Res. 2000 Mar;45(3):157-67. [PubMed:10771080 ]
Stachowska E, Dolegowska B, Chlubek D, Wesolowska T, Ciechanowski K, Gutowski P, Szumilowicz H, Turowski R: Dietary trans fatty acids and composition of human atheromatous plaques. Eur J Nutr. 2004 Oct;43(5):313-8. Epub 2004 Jan 27. [PubMed:15309454 ]

Showing metabocard for Elaidic acid (HMDB0000573)

MOL for HMDB0000573 (Elaidic acid)

3D MOL for HMDB0000573 (Elaidic acid)

3D SDF for HMDB0000573 (Elaidic acid)

3D-SDF for HMDB0000573 (Elaidic acid)

PDB for HMDB0000573 (Elaidic acid)

3D PDB for HMDB0000573 (Elaidic acid)

SMILES for HMDB0000573 (Elaidic acid)

INCHI for HMDB0000573 (Elaidic acid)

Structure for HMDB0000573 (Elaidic acid)

3D Structure for HMDB0000573 (Elaidic acid)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra