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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:33:57 UTC

Update Date

2022-03-07 02:52:23 UTC

HMDB ID

HMDB0029978

Secondary Accession Numbers

HMDB29978

Metabolite Identification

Common Name

Avenoleic acid

Description

Avenoleic acid, also known as avenoleate, belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Based on a literature review a small amount of articles have been published on Avenoleic acid.

Structure

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

HMDB0029978
     RDKit          3D
Avenoleic acid
 53 52  0  0  0  0  0  0  0  0999 V2000
   -6.5932    1.0003    1.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4272    1.8482    1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1249    1.0949    1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2471   -0.0187   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2732   -0.8583    0.4135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9292   -0.7677   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839   -1.8587   -1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794   -1.9491   -2.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2947   -1.0349   -2.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773    0.2139   -2.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2074    0.5377   -1.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4057   -0.2969   -1.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411   -0.6095   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064    0.6480    0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8315    0.4172    1.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995   -0.4468    2.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3072   -0.1165    1.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4372   -0.1192    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8674    0.1874   -0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6866    0.3872    0.5760 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2274    0.2387   -1.6426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3295    0.1968    2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3244    1.6501    2.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1008    0.5842    0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6401    2.2154    0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3663    2.7140    1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3481    1.8123    0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8279    0.6857    1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5719    0.4228   -0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8763   -1.4052    1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9229   -1.3497    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0613   -0.1643   -0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7167   -2.7079   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4835   -2.8961   -2.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3432   -1.6430   -2.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360   -0.7589   -3.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7553    1.0117   -1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2968    1.5393   -1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4148   -1.1641   -2.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163    0.3827   -2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257   -1.1038    0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8130   -1.2839   -0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9089    1.3163   -0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108    1.2758    0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9920    0.0763    2.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    1.4682    2.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167   -0.6184    3.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7098   -1.5260    1.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826   -0.7803    2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5377    0.9538    1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2323   -1.1378   -0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    0.6329   -0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    1.1041   -2.1267 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
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  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  1  0
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 21 53  1  0
M  END


  Mrv0541 05061304572D          

 21 20  0  0  0  0            999 V2000
    1.0121   -2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420   -1.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2526    1.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825   -0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7927   -0.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8222    1.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328    0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1429    0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821   -1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5521    0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6830    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0121   -0.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019   -0.0651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0332    1.3381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7632   -0.0651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14  2  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 21 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029978

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O3/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18(20)21/h4,6,10,12,17,19H,2-3,5,7-9,11,13-16H2,1H3,(H,20,21)/b6-4-,12-10-

> <INCHI_KEY>
MZQXAWAWDWCIKG-OHPMOLHNSA-N

> <FORMULA>
C18H32O3

> <MOLECULAR_WEIGHT>
296.4449

> <EXACT_MASS>
296.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.976936532645155

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9Z,12Z)-15-hydroxyoctadeca-9,12-dienoic acid

> <ALOGPS_LOGP>
5.77

> <JCHEM_LOGP>
5.035158267333332

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.444729922541228

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9881675116975455

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2920753596742043

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
90.18829999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9Z,12Z)-15-hydroxyoctadeca-9,12-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029978
     RDKit          3D
Avenoleic acid
 53 52  0  0  0  0  0  0  0  0999 V2000
   -6.5932    1.0003    1.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4272    1.8482    1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1249    1.0949    1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2471   -0.0187   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2732   -0.8583    0.4135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9292   -0.7677   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839   -1.8587   -1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794   -1.9491   -2.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2947   -1.0349   -2.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773    0.2139   -2.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2074    0.5377   -1.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4057   -0.2969   -1.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411   -0.6095   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064    0.6480    0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8315    0.4172    1.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995   -0.4468    2.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3072   -0.1165    1.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4372   -0.1192    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8674    0.1874   -0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6866    0.3872    0.5760 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2274    0.2387   -1.6426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3295    0.1968    2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3244    1.6501    2.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1008    0.5842    0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6401    2.2154    0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3663    2.7140    1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3481    1.8123    0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8279    0.6857    1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5719    0.4228   -0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8763   -1.4052    1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9229   -1.3497    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0613   -0.1643   -0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7167   -2.7079   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4835   -2.8961   -2.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3432   -1.6430   -2.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360   -0.7589   -3.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7553    1.0117   -1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2968    1.5393   -1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4148   -1.1641   -2.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163    0.3827   -2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257   -1.1038    0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8130   -1.2839   -0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9089    1.3163   -0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108    1.2758    0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9920    0.0763    2.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    1.4682    2.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167   -0.6184    3.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7098   -1.5260    1.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826   -0.7803    2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5377    0.9538    1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2323   -1.1378   -0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    0.6329   -0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    1.1041   -2.1267 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
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  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  1  0
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 21 53  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.889  -4.487   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.385  -3.032   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.938   2.498   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.434   3.953   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.930   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.922   4.244   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.434  -0.122   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.914   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.946  -0.413   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.401   3.371   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.955   0.752   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.393   2.207   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.467   0.461   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.393  -1.868   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.897   0.752   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.475   1.625   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.889  -0.413   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.987   1.334   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.377  -0.122   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      14.995   2.498   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      14.491  -0.122   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1   14                                                       
CONECT    3    4    5                                                       
CONECT    4    3    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   15                                                       
CONECT   13   11   16                                                       
CONECT   14    2   17                                                       
CONECT   15   12   17                                                       
CONECT   16   13   18                                                       
CONECT   17   14   15   19                                                  
CONECT   18   16   20   21                                                  
CONECT   19   17                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0029978
HETATM    1  C1  UNL     1      -6.593   1.000   1.488  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.427   1.848   1.080  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.125   1.095   1.001  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.247  -0.019  -0.016  1.00  0.00           C  
HETATM    5  O1  UNL     1      -5.273  -0.858   0.414  1.00  0.00           O  
HETATM    6  C5  UNL     1      -2.929  -0.768  -0.140  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.984  -1.859  -1.110  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.279  -1.949  -2.186  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.295  -1.035  -2.704  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.977   0.214  -2.063  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.207   0.538  -1.592  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.406  -0.297  -1.631  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.941  -0.610  -0.228  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.306   0.648   0.515  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.831   0.417   1.869  1.00  0.00           C  
HETATM   16  C15 UNL     1       3.999  -0.447   2.094  1.00  0.00           C  
HETATM   17  C16 UNL     1       5.307  -0.117   1.511  1.00  0.00           C  
HETATM   18  C17 UNL     1       5.437  -0.119   0.045  1.00  0.00           C  
HETATM   19  C18 UNL     1       6.867   0.187  -0.336  1.00  0.00           C  
HETATM   20  O2  UNL     1       7.687   0.387   0.576  1.00  0.00           O  
HETATM   21  O3  UNL     1       7.227   0.239  -1.643  1.00  0.00           O  
HETATM   22  H1  UNL     1      -6.330   0.197   2.211  1.00  0.00           H  
HETATM   23  H2  UNL     1      -7.324   1.650   2.027  1.00  0.00           H  
HETATM   24  H3  UNL     1      -7.101   0.584   0.582  1.00  0.00           H  
HETATM   25  H4  UNL     1      -5.640   2.215   0.046  1.00  0.00           H  
HETATM   26  H5  UNL     1      -5.366   2.714   1.759  1.00  0.00           H  
HETATM   27  H6  UNL     1      -3.348   1.812   0.691  1.00  0.00           H  
HETATM   28  H7  UNL     1      -3.828   0.686   1.998  1.00  0.00           H  
HETATM   29  H8  UNL     1      -4.572   0.423  -0.970  1.00  0.00           H  
HETATM   30  H9  UNL     1      -4.876  -1.405   1.163  1.00  0.00           H  
HETATM   31  H10 UNL     1      -2.923  -1.350   0.888  1.00  0.00           H  
HETATM   32  H11 UNL     1      -2.061  -0.164  -0.035  1.00  0.00           H  
HETATM   33  H12 UNL     1      -3.717  -2.708  -0.898  1.00  0.00           H  
HETATM   34  H13 UNL     1      -2.483  -2.896  -2.798  1.00  0.00           H  
HETATM   35  H14 UNL     1      -0.343  -1.643  -2.889  1.00  0.00           H  
HETATM   36  H15 UNL     1      -1.536  -0.759  -3.811  1.00  0.00           H  
HETATM   37  H16 UNL     1      -1.755   1.012  -1.956  1.00  0.00           H  
HETATM   38  H17 UNL     1       0.297   1.539  -1.125  1.00  0.00           H  
HETATM   39  H18 UNL     1       1.415  -1.164  -2.274  1.00  0.00           H  
HETATM   40  H19 UNL     1       2.216   0.383  -2.063  1.00  0.00           H  
HETATM   41  H20 UNL     1       1.126  -1.104   0.375  1.00  0.00           H  
HETATM   42  H21 UNL     1       2.813  -1.284  -0.326  1.00  0.00           H  
HETATM   43  H22 UNL     1       2.909   1.316  -0.080  1.00  0.00           H  
HETATM   44  H23 UNL     1       1.311   1.276   0.612  1.00  0.00           H  
HETATM   45  H24 UNL     1       1.992   0.076   2.582  1.00  0.00           H  
HETATM   46  H25 UNL     1       3.045   1.468   2.292  1.00  0.00           H  
HETATM   47  H26 UNL     1       4.117  -0.618   3.225  1.00  0.00           H  
HETATM   48  H27 UNL     1       3.710  -1.526   1.760  1.00  0.00           H  
HETATM   49  H28 UNL     1       6.083  -0.780   2.004  1.00  0.00           H  
HETATM   50  H29 UNL     1       5.538   0.954   1.860  1.00  0.00           H  
HETATM   51  H30 UNL     1       5.232  -1.138  -0.372  1.00  0.00           H  
HETATM   52  H31 UNL     1       4.851   0.633  -0.457  1.00  0.00           H  
HETATM   53  H32 UNL     1       7.463   1.104  -2.127  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5    6   29
CONECT    5   30
CONECT    6    7   31   32
CONECT    7    8    8   33
CONECT    8    9   34
CONECT    9   10   35   36
CONECT   10   11   11   37
CONECT   11   12   38
CONECT   12   13   39   40
CONECT   13   14   41   42
CONECT   14   15   43   44
CONECT   15   16   45   46
CONECT   16   17   47   48
CONECT   17   18   49   50
CONECT   18   19   51   52
CONECT   19   20   20   21
CONECT   21   53
END

HMDB0029978
     RDKit          3D
Avenoleic acid
 53 52  0  0  0  0  0  0  0  0999 V2000
   -6.5932    1.0003    1.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4272    1.8482    1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1249    1.0949    1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2471   -0.0187   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2732   -0.8583    0.4135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9292   -0.7677   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839   -1.8587   -1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794   -1.9491   -2.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2947   -1.0349   -2.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773    0.2139   -2.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2074    0.5377   -1.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4057   -0.2969   -1.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411   -0.6095   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064    0.6480    0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8315    0.4172    1.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995   -0.4468    2.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3072   -0.1165    1.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4372   -0.1192    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8674    0.1874   -0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6866    0.3872    0.5760 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2274    0.2387   -1.6426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3295    0.1968    2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3244    1.6501    2.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1008    0.5842    0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6401    2.2154    0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3663    2.7140    1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3481    1.8123    0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8279    0.6857    1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5719    0.4228   -0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8763   -1.4052    1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9229   -1.3497    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0613   -0.1643   -0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7167   -2.7079   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4835   -2.8961   -2.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3432   -1.6430   -2.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360   -0.7589   -3.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7553    1.0117   -1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2968    1.5393   -1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4148   -1.1641   -2.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163    0.3827   -2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257   -1.1038    0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8130   -1.2839   -0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9089    1.3163   -0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108    1.2758    0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9920    0.0763    2.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    1.4682    2.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167   -0.6184    3.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7098   -1.5260    1.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826   -0.7803    2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5377    0.9538    1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2323   -1.1378   -0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    0.6329   -0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    1.1041   -2.1267 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
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  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  1  0
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 21 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Avenoleate	Generator
15-Hydroxylinoleic acid	HMDB
15R-Hydroxylinoleic acid	HMDB
15-Hydroxy-9Z,12Z-octadecadienoate	Generator

Chemical Formula

C₁₈H₃₂O₃

Average Molecular Weight

296.4449

Monoisotopic Molecular Weight

296.23514489

IUPAC Name

(9Z,12Z)-15-hydroxyoctadeca-9,12-dienoic acid

Traditional Name

(9Z,12Z)-15-hydroxyoctadeca-9,12-dienoic acid

CAS Registry Number

177931-23-6

SMILES

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

InChI Identifier

InChI=1S/C18H32O3/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18(20)21/h4,6,10,12,17,19H,2-3,5,7-9,11,13-16H2,1H3,(H,20,21)/b6-4-,12-10-

InChI Key

MZQXAWAWDWCIKG-OHPMOLHNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Lineolic acids and derivatives

Direct Parent

Lineolic acids and derivatives

Alternative Parents

Substituents

Octadecanoid
Long-chain fatty acid
Hydroxy fatty acid
Fatty acid
Unsaturated fatty acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0029978)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029978)

Source

Endogenous

Endogenous (HMDB: HMDB0029978)

Plant

Poaceae (HMDB: HMDB0029978)

Animal

Animal (HMDB: HMDB0029978)

Exogenous

Food

Food (HMDB: HMDB0029978)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Oat (FooDB: FOOD00022)

Cereals and cereal products (FooDB: FOOD00858)

Exogenous (HMDB: HMDB0029978)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0029978)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0029978)

Lipid metabolism pathway (HMDB: HMDB0029978)

Cellular process

Cell signaling (HMDB: HMDB0029978)

Biochemical process

Lipid transport (HMDB: HMDB0029978)

Role

Biological role

Energy source (HMDB: HMDB0029978)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0029978)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0032 g/L	ALOGPS
logP	5.77	ALOGPS
logP	5.04	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.99	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	90.19 m³·mol⁻¹	ChemAxon
Polarizability	35.98 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	178.111	31661259
DarkChem	[M-H]-	181.585	31661259
DeepCCS	[M+H]+	178.115	30932474
DeepCCS	[M-H]-	175.757	30932474
DeepCCS	[M-2H]-	208.684	30932474
DeepCCS	[M+Na]+	184.208	30932474
AllCCS	[M+H]+	181.1	32859911
AllCCS	[M+H-H2O]+	178.1	32859911
AllCCS	[M+NH4]+	183.8	32859911
AllCCS	[M+Na]+	184.6	32859911
AllCCS	[M-H]-	180.3	32859911
AllCCS	[M+Na-2H]-	181.9	32859911
AllCCS	[M+HCOO]-	183.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.03 minutes	32390414
Predicted by Siyang on May 30, 2022	18.4761 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.98 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	34.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2807.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	364.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	192.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	215.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	556.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	886.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	578.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	110.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1727.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	583.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1675.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	583.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	437.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	347.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	420.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Avenoleic acid	CCCC(O)C\C=C/C\C=C/CCCCCCCC(O)=O	3593.4	Standard polar	33892256
Avenoleic acid	CCCC(O)C\C=C/C\C=C/CCCCCCCC(O)=O	2106.9	Standard non polar	33892256
Avenoleic acid	CCCC(O)C\C=C/C\C=C/CCCCCCCC(O)=O	2327.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Avenoleic acid,1TMS,isomer #1	CCCC(C/C=C\C/C=C\CCCCCCCC(=O)O)O[Si](C)(C)C	2451.9	Semi standard non polar	33892256
Avenoleic acid,1TMS,isomer #2	CCCC(O)C/C=C\C/C=C\CCCCCCCC(=O)O[Si](C)(C)C	2374.5	Semi standard non polar	33892256
Avenoleic acid,2TMS,isomer #1	CCCC(C/C=C\C/C=C\CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2441.1	Semi standard non polar	33892256
Avenoleic acid,1TBDMS,isomer #1	CCCC(C/C=C\C/C=C\CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	2695.0	Semi standard non polar	33892256
Avenoleic acid,1TBDMS,isomer #2	CCCC(O)C/C=C\C/C=C\CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	2620.9	Semi standard non polar	33892256
Avenoleic acid,2TBDMS,isomer #1	CCCC(C/C=C\C/C=C\CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2901.6	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 - Avenoleic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-9550000000-f455ca712bdbdf77df47	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avenoleic acid GC-MS (2 TMS) - 70eV, Positive	splash10-009j-9343200000-7983ff5dc92c1f26c232	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avenoleic 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 - Avenoleic acid 10V, Positive-QTOF	splash10-004j-0090000000-2a00dfa9d8161903cedb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenoleic acid 20V, Positive-QTOF	splash10-0h0r-3290000000-c4d933c79561fa9147b1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenoleic acid 40V, Positive-QTOF	splash10-0006-9820000000-7220f2131382c20e9d8b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenoleic acid 10V, Negative-QTOF	splash10-0002-0090000000-633a0ae31221f0c91d99	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenoleic acid 20V, Negative-QTOF	splash10-002b-1090000000-efb8300bf674ab9c8703	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenoleic acid 40V, Negative-QTOF	splash10-0a4l-9120000000-8fbd101232c9a1dfa34c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenoleic acid 10V, Negative-QTOF	splash10-0002-0090000000-fed567ebc5f208b44f8b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenoleic acid 20V, Negative-QTOF	splash10-004j-0090000000-df354694d26c43656ede	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenoleic acid 40V, Negative-QTOF	splash10-0596-9330000000-8a66a721654b7b1d6696	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenoleic acid 10V, Positive-QTOF	splash10-004j-2390000000-fd2771c6b1c84372913d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenoleic acid 20V, Positive-QTOF	splash10-020r-6950000000-cc197402ead0739114ae	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avenoleic acid 40V, Positive-QTOF	splash10-0apm-9200000000-2d1a36913f45bf7c757b	2021-09-24	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

FDB001265

KNApSAcK ID

C00000445

Chemspider ID

29814126

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75536015

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Avenoleic acid (HMDB0029978)

MOL for HMDB0029978 (Avenoleic acid)

3D MOL for HMDB0029978 (Avenoleic acid)

3D SDF for HMDB0029978 (Avenoleic acid)

3D-SDF for HMDB0029978 (Avenoleic acid)

PDB for HMDB0029978 (Avenoleic acid)

3D PDB for HMDB0029978 (Avenoleic acid)

SMILES for HMDB0029978 (Avenoleic acid)

INCHI for HMDB0029978 (Avenoleic acid)

Structure for HMDB0029978 (Avenoleic acid)

3D Structure for HMDB0029978 (Avenoleic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra