Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:32:41 UTC

Update Date

2022-03-07 02:52:17 UTC

HMDB ID

HMDB0029796

Secondary Accession Numbers

HMDB29796

Metabolite Identification

Common Name

(Z)-13-Oxo-9-octadecenoic acid

Description

(Z)-13-Oxo-9-octadecenoic acid 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 (Z)-13-Oxo-9-octadecenoic acid.

Structure

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

HMDB0029796
     RDKit          3D
(Z)-13-Oxo-9-octadecenoic acid
 53 52  0  0  0  0  0  0  0  0999 V2000
    7.6831    2.0673   -1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9149    0.7073   -0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5656    0.1151   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8895    0.9925    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628    0.4247    0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235    0.3550   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8997    0.8323   -1.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768   -0.2924   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0372   -0.8674    1.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218   -1.5120    1.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789   -1.5931    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972   -2.2771    0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5680   -1.2370    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9451   -1.7269    0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9300   -0.6073    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8402   -0.0718   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8198    1.0289   -1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2284    0.5914   -1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1096    1.7680   -1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6261    2.8723   -1.6008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4687    1.6069   -1.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8759    2.9008   -0.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6677    2.1399   -1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3875    2.2275   -2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5187    0.7630    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3460    0.0519   -1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7378   -0.8896   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9432    0.0083   -1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7719    2.0176    0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5677    1.1300    1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7037   -0.6298    1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997    1.0301    1.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5305    0.5143   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1205   -1.0293   -0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0292    0.0173    1.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777   -1.4928    1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686   -1.9533    2.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0662   -1.1558   -0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074   -3.0523   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5424   -2.7541    1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956   -0.8672   -0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3638   -0.3929    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1438   -2.0695    1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1851   -2.6086    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9619   -0.9146    0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7165    0.2643    1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8036    0.3039   -1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0092   -0.8835   -1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6254    1.4756   -2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6449    1.8823   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3889    0.2033   -0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4649   -0.2333   -1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9221    0.8199   -0.7227 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
  6  8  1  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
  4 30  1  0
  5 31  1  0
  5 32  1  0
  8 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 02241216332D          

 21 20  0  0  0  0            999 V2000
   -6.4357   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7212   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0049   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2904   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8597   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8597   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5759   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2904   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0049   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7213   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4357   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8597    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7213    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029796

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(=O)CC\C=C\CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9H,2-6,8,10-16H2,1H3,(H,20,21)/b9-7+

> <INCHI_KEY>
LDYZTLZOFONHNA-VQHVLOKHSA-N

> <FORMULA>
C18H32O3

> <MOLECULAR_WEIGHT>
296.4449

> <EXACT_MASS>
296.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.42911143339464

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9E)-13-oxooctadec-9-enoic acid

> <ALOGPS_LOGP>
5.87

> <JCHEM_LOGP>
5.604580725666667

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283904006

> <JCHEM_PKA_STRONGEST_BASIC>
-7.352649748556592

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
88.04359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9E)-13-oxooctadec-9-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029796
     RDKit          3D
(Z)-13-Oxo-9-octadecenoic acid
 53 52  0  0  0  0  0  0  0  0999 V2000
    7.6831    2.0673   -1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9149    0.7073   -0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5656    0.1151   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8895    0.9925    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628    0.4247    0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235    0.3550   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8997    0.8323   -1.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768   -0.2924   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0372   -0.8674    1.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218   -1.5120    1.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789   -1.5931    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972   -2.2771    0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5680   -1.2370    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9451   -1.7269    0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9300   -0.6073    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8402   -0.0718   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8198    1.0289   -1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2284    0.5914   -1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1096    1.7680   -1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6261    2.8723   -1.6008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4687    1.6069   -1.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8759    2.9008   -0.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6677    2.1399   -1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3875    2.2275   -2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5187    0.7630    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3460    0.0519   -1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7378   -0.8896   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9432    0.0083   -1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7719    2.0176    0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5677    1.1300    1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7037   -0.6298    1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997    1.0301    1.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5305    0.5143   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1205   -1.0293   -0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0292    0.0173    1.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777   -1.4928    1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686   -1.9533    2.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0662   -1.1558   -0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074   -3.0523   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5424   -2.7541    1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956   -0.8672   -0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3638   -0.3929    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1438   -2.0695    1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1851   -2.6086    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9619   -0.9146    0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7165    0.2643    1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8036    0.3039   -1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0092   -0.8835   -1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6254    1.4756   -2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6449    1.8823   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3889    0.2033   -0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4649   -0.2333   -1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9221    0.8199   -0.7227 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
  6  8  1  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
  4 30  1  0
  5 31  1  0
  5 32  1  0
  8 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                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -12.013  -1.155   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.680  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.342  -1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.009  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.675  -1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.338  -0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.004  -1.155   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.670  -0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -1.155   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -1.155   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.671  -0.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.004  -1.155   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.338  -0.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.675  -1.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.009  -0.385   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.342  -1.155   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.680  -0.385   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.013  -1.155   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -5.338   1.155   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      10.680   1.155   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   20                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18                                                            
CONECT   20    6                                                            
CONECT   21   18                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0029796
HETATM    1  C1  UNL     1       7.683   2.067  -1.467  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.915   0.707  -0.878  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.566   0.115  -0.485  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.890   0.992   0.525  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.563   0.425   0.930  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.624   0.355  -0.181  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.900   0.832  -1.260  1.00  0.00           O  
HETATM    8  C7  UNL     1       2.277  -0.292  -0.090  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.037  -0.867   1.283  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.722  -1.512   1.413  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.179  -1.593   0.446  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.497  -2.277   0.688  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.568  -1.237   0.446  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.945  -1.727   0.637  1.00  0.00           C  
HETATM   15  C14 UNL     1      -4.930  -0.607   0.394  1.00  0.00           C  
HETATM   16  C15 UNL     1      -4.840  -0.072  -0.990  1.00  0.00           C  
HETATM   17  C16 UNL     1      -5.820   1.029  -1.206  1.00  0.00           C  
HETATM   18  C17 UNL     1      -7.228   0.591  -1.024  1.00  0.00           C  
HETATM   19  C18 UNL     1      -8.110   1.768  -1.290  1.00  0.00           C  
HETATM   20  O2  UNL     1      -7.626   2.872  -1.601  1.00  0.00           O  
HETATM   21  O3  UNL     1      -9.469   1.607  -1.185  1.00  0.00           O  
HETATM   22  H1  UNL     1       7.876   2.901  -0.752  1.00  0.00           H  
HETATM   23  H2  UNL     1       6.668   2.140  -1.901  1.00  0.00           H  
HETATM   24  H3  UNL     1       8.387   2.228  -2.316  1.00  0.00           H  
HETATM   25  H4  UNL     1       8.519   0.763   0.050  1.00  0.00           H  
HETATM   26  H5  UNL     1       8.346   0.052  -1.651  1.00  0.00           H  
HETATM   27  H6  UNL     1       6.738  -0.890  -0.003  1.00  0.00           H  
HETATM   28  H7  UNL     1       5.943   0.008  -1.376  1.00  0.00           H  
HETATM   29  H8  UNL     1       5.772   2.018   0.074  1.00  0.00           H  
HETATM   30  H9  UNL     1       6.568   1.130   1.418  1.00  0.00           H  
HETATM   31  H10 UNL     1       4.704  -0.630   1.318  1.00  0.00           H  
HETATM   32  H11 UNL     1       4.200   1.030   1.791  1.00  0.00           H  
HETATM   33  H12 UNL     1       1.530   0.514  -0.244  1.00  0.00           H  
HETATM   34  H13 UNL     1       2.120  -1.029  -0.883  1.00  0.00           H  
HETATM   35  H14 UNL     1       2.029   0.017   1.987  1.00  0.00           H  
HETATM   36  H15 UNL     1       2.878  -1.493   1.609  1.00  0.00           H  
HETATM   37  H16 UNL     1       0.469  -1.953   2.366  1.00  0.00           H  
HETATM   38  H17 UNL     1       0.066  -1.156  -0.508  1.00  0.00           H  
HETATM   39  H18 UNL     1      -1.607  -3.052  -0.096  1.00  0.00           H  
HETATM   40  H19 UNL     1      -1.542  -2.754   1.660  1.00  0.00           H  
HETATM   41  H20 UNL     1      -2.396  -0.867  -0.583  1.00  0.00           H  
HETATM   42  H21 UNL     1      -2.364  -0.393   1.136  1.00  0.00           H  
HETATM   43  H22 UNL     1      -4.144  -2.070   1.694  1.00  0.00           H  
HETATM   44  H23 UNL     1      -4.185  -2.609   0.013  1.00  0.00           H  
HETATM   45  H24 UNL     1      -5.962  -0.915   0.675  1.00  0.00           H  
HETATM   46  H25 UNL     1      -4.716   0.264   1.083  1.00  0.00           H  
HETATM   47  H26 UNL     1      -3.804   0.304  -1.242  1.00  0.00           H  
HETATM   48  H27 UNL     1      -5.009  -0.884  -1.732  1.00  0.00           H  
HETATM   49  H28 UNL     1      -5.625   1.476  -2.206  1.00  0.00           H  
HETATM   50  H29 UNL     1      -5.645   1.882  -0.488  1.00  0.00           H  
HETATM   51  H30 UNL     1      -7.389   0.203  -0.009  1.00  0.00           H  
HETATM   52  H31 UNL     1      -7.465  -0.233  -1.731  1.00  0.00           H  
HETATM   53  H32 UNL     1      -9.922   0.820  -0.723  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7    7    8
CONECT    8    9   33   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

HMDB0029796
     RDKit          3D
(Z)-13-Oxo-9-octadecenoic acid
 53 52  0  0  0  0  0  0  0  0999 V2000
    7.6831    2.0673   -1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9149    0.7073   -0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5656    0.1151   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8895    0.9925    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628    0.4247    0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235    0.3550   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8997    0.8323   -1.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768   -0.2924   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0372   -0.8674    1.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218   -1.5120    1.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789   -1.5931    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972   -2.2771    0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5680   -1.2370    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9451   -1.7269    0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9300   -0.6073    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8402   -0.0718   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8198    1.0289   -1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2284    0.5914   -1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1096    1.7680   -1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6261    2.8723   -1.6008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4687    1.6069   -1.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8759    2.9008   -0.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6677    2.1399   -1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3875    2.2275   -2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5187    0.7630    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3460    0.0519   -1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7378   -0.8896   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9432    0.0083   -1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7719    2.0176    0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5677    1.1300    1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7037   -0.6298    1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997    1.0301    1.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5305    0.5143   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1205   -1.0293   -0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0292    0.0173    1.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777   -1.4928    1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686   -1.9533    2.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0662   -1.1558   -0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074   -3.0523   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5424   -2.7541    1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956   -0.8672   -0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3638   -0.3929    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1438   -2.0695    1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1851   -2.6086    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9619   -0.9146    0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7165    0.2643    1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8036    0.3039   -1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0092   -0.8835   -1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6254    1.4756   -2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6449    1.8823   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3889    0.2033   -0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4649   -0.2333   -1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9221    0.8199   -0.7227 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
  6  8  1  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
  4 30  1  0
  5 31  1  0
  5 32  1  0
  8 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
(Z)-13-oxo-9-Octadecenoate	Generator
Diethyl 2,4-diacetyl-2-(hydroxymethyl)pentanedioate	HMDB
13-Keto-trans-9-octadecenoate	Generator

Chemical Formula

C₁₈H₃₂O₃

Average Molecular Weight

296.4449

Monoisotopic Molecular Weight

296.23514489

IUPAC Name

(9E)-13-oxooctadec-9-enoic acid

Traditional Name

(9E)-13-oxooctadec-9-enoic acid

CAS Registry Number

38205-11-7

SMILES

CCCCCC(=O)CC\C=C\CCCCCCCC(O)=O

InChI Identifier

InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9H,2-6,8,10-16H2,1H3,(H,20,21)/b9-7+

InChI Key

LDYZTLZOFONHNA-VQHVLOKHSA-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
Fatty acid
Unsaturated fatty acid
Ketone
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

Not Available

Ontology

Not Available

Urine (HMDB: HMDB0029796)

Cytoplasm (HMDB: HMDB0029796)
Cell membrane (HMDB: HMDB0029796)

Cellular substructure

Extracellular (HMDB: HMDB0029796)
Membrane (HMDB: HMDB0029796)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029796)

Source

Endogenous

Endogenous (HMDB: HMDB0029796)

Plant

Poaceae (HMDB: HMDB0029796)

Animal

Animal (HMDB: HMDB0029796)

Exogenous

Food

Food (HMDB: HMDB0029796)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0029796)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0029796)

Cellular process

Cell signaling (HMDB: HMDB0029796)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0029796)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0029796)

Nutrient

Nutrient (HMDB: HMDB0029796)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0029796)

Emulsifier (HMDB: HMDB0029796)

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	0.0016 g/L	ALOGPS
logP	5.87	ALOGPS
logP	5.6	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.99	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	88.04 m³·mol⁻¹	ChemAxon
Polarizability	37.43 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	177.614	31661259
DarkChem	[M-H]-	179.96	31661259
DeepCCS	[M+H]+	178.623	30932474
DeepCCS	[M-H]-	176.265	30932474
DeepCCS	[M-2H]-	210.249	30932474
DeepCCS	[M+Na]+	186.311	30932474
AllCCS	[M+H]+	181.2	32859911
AllCCS	[M+H-H2O]+	178.2	32859911
AllCCS	[M+NH4]+	183.9	32859911
AllCCS	[M+Na]+	184.7	32859911
AllCCS	[M-H]-	181.1	32859911
AllCCS	[M+Na-2H]-	182.6	32859911
AllCCS	[M+HCOO]-	184.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(Z)-13-Oxo-9-octadecenoic acid	CCCCCC(=O)CC\C=C\CCCCCCCC(O)=O	3565.3	Standard polar	33892256
(Z)-13-Oxo-9-octadecenoic acid	CCCCCC(=O)CC\C=C\CCCCCCCC(O)=O	2208.4	Standard non polar	33892256
(Z)-13-Oxo-9-octadecenoic acid	CCCCCC(=O)CC\C=C\CCCCCCCC(O)=O	2281.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(Z)-13-Oxo-9-octadecenoic acid,1TMS,isomer #1	CCCCCC(=O)CC/C=C/CCCCCCCC(=O)O[Si](C)(C)C	2395.3	Semi standard non polar	33892256
(Z)-13-Oxo-9-octadecenoic acid,1TMS,isomer #2	CCCCCC(=CC/C=C/CCCCCCCC(=O)O)O[Si](C)(C)C	2522.7	Semi standard non polar	33892256
(Z)-13-Oxo-9-octadecenoic acid,1TMS,isomer #3	CCCCC=C(CC/C=C/CCCCCCCC(=O)O)O[Si](C)(C)C	2499.6	Semi standard non polar	33892256
(Z)-13-Oxo-9-octadecenoic acid,2TMS,isomer #1	CCCCCC(=CC/C=C/CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2510.8	Semi standard non polar	33892256
(Z)-13-Oxo-9-octadecenoic acid,2TMS,isomer #1	CCCCCC(=CC/C=C/CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2468.3	Standard non polar	33892256
(Z)-13-Oxo-9-octadecenoic acid,2TMS,isomer #2	CCCCC=C(CC/C=C/CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2472.9	Semi standard non polar	33892256
(Z)-13-Oxo-9-octadecenoic acid,2TMS,isomer #2	CCCCC=C(CC/C=C/CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2449.0	Standard non polar	33892256
(Z)-13-Oxo-9-octadecenoic acid,1TBDMS,isomer #1	CCCCCC(=O)CC/C=C/CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	2641.8	Semi standard non polar	33892256
(Z)-13-Oxo-9-octadecenoic acid,1TBDMS,isomer #2	CCCCCC(=CC/C=C/CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	2754.7	Semi standard non polar	33892256
(Z)-13-Oxo-9-octadecenoic acid,1TBDMS,isomer #3	CCCCC=C(CC/C=C/CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	2720.5	Semi standard non polar	33892256
(Z)-13-Oxo-9-octadecenoic acid,2TBDMS,isomer #1	CCCCCC(=CC/C=C/CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2992.6	Semi standard non polar	33892256
(Z)-13-Oxo-9-octadecenoic acid,2TBDMS,isomer #1	CCCCCC(=CC/C=C/CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2813.7	Standard non polar	33892256
(Z)-13-Oxo-9-octadecenoic acid,2TBDMS,isomer #2	CCCCC=C(CC/C=C/CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2935.6	Semi standard non polar	33892256
(Z)-13-Oxo-9-octadecenoic acid,2TBDMS,isomer #2	CCCCC=C(CC/C=C/CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2793.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-13-Oxo-9-octadecenoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0032-5920000000-65ce3253abe0172f67d9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-13-Oxo-9-octadecenoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-014i-9750000000-4d9798db11343b1f9e76	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-13-Oxo-9-octadecenoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-13-Oxo-9-octadecenoic acid 10V, Positive-QTOF	splash10-002b-0190000000-c3d6a883a92eeb32f454	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-13-Oxo-9-octadecenoic acid 20V, Positive-QTOF	splash10-0kkj-7980000000-44a19a50da6d2acb00cd	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-13-Oxo-9-octadecenoic acid 40V, Positive-QTOF	splash10-0kmu-9720000000-fabc7218dad21620c03c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-13-Oxo-9-octadecenoic acid 10V, Negative-QTOF	splash10-0002-0090000000-a35d937a237a8e4a2b4c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-13-Oxo-9-octadecenoic acid 20V, Negative-QTOF	splash10-0002-2390000000-56634537b29ad6228e93	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-13-Oxo-9-octadecenoic acid 40V, Negative-QTOF	splash10-0a4l-9410000000-abd3152068d87434b9c7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-13-Oxo-9-octadecenoic acid 10V, Negative-QTOF	splash10-0002-0090000000-15a4d16333d2a0a77563	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-13-Oxo-9-octadecenoic acid 20V, Negative-QTOF	splash10-002b-2290000000-b6106bd2e599721b4bab	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-13-Oxo-9-octadecenoic acid 40V, Negative-QTOF	splash10-0btc-9410000000-e8a41ddcb1b13e17ae97	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-13-Oxo-9-octadecenoic acid 10V, Positive-QTOF	splash10-01t9-1390000000-629b51cea92169c6cf44	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-13-Oxo-9-octadecenoic acid 20V, Positive-QTOF	splash10-01rb-6950000000-64b5a0bf576feb86671a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-13-Oxo-9-octadecenoic acid 40V, Positive-QTOF	splash10-0a5d-9200000000-46b655282434a7f0aefa	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001004

KNApSAcK ID

Not Available

Chemspider ID

30776789

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44612156

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 (Z)-13-Oxo-9-octadecenoic acid (HMDB0029796)

MOL for HMDB0029796 ((Z)-13-Oxo-9-octadecenoic acid)

3D MOL for HMDB0029796 ((Z)-13-Oxo-9-octadecenoic acid)

3D SDF for HMDB0029796 ((Z)-13-Oxo-9-octadecenoic acid)

3D-SDF for HMDB0029796 ((Z)-13-Oxo-9-octadecenoic acid)

PDB for HMDB0029796 ((Z)-13-Oxo-9-octadecenoic acid)

3D PDB for HMDB0029796 ((Z)-13-Oxo-9-octadecenoic acid)

SMILES for HMDB0029796 ((Z)-13-Oxo-9-octadecenoic acid)

INCHI for HMDB0029796 ((Z)-13-Oxo-9-octadecenoic acid)

Structure for HMDB0029796 ((Z)-13-Oxo-9-octadecenoic acid)

3D Structure for HMDB0029796 ((Z)-13-Oxo-9-octadecenoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra