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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:51:04 UTC

Update Date

2022-03-07 02:53:25 UTC

HMDB ID

HMDB0032664

Secondary Accession Numbers

HMDB32664

Metabolite Identification

Common Name

Corchorifatty acid A

Description

Corchorifatty acid A 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 Corchorifatty acid A.

Structure

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

HMDB0032664
     RDKit          3D
Corchorifatty acid A
 50 49  0  0  0  0  0  0  0  0999 V2000
    9.2511   -0.0841    0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814    0.1109    0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -0.9212   -0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2103   -1.7857   -0.7337 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0247   -1.0161   -0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0469   -0.1880   -0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080   -0.2934   -1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7074    0.5008   -0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735    0.3649   -1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.1956   -0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9550    1.0704   -1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8657    1.3616   -2.9241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5818   -0.2768   -1.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7277   -0.5853    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5831    0.4074    0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9786    0.5332    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7814   -0.7271    0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2054   -0.5132   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9035    0.5591    0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9544    0.1049    2.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4603   -1.0124    2.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4259    0.9557    3.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4039   -0.9326    1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6300    0.8280    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8020   -0.3094    0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1398    0.0269    1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5927    1.1323    0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7445   -1.7822   -1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2768    0.5873    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4815   -1.0954   -1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408    1.2966   -0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1717   -0.4190   -2.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124    1.9848   -0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6369    1.8481   -1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365    0.6803   -3.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8772   -1.0322   -1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5087   -0.3326   -1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170   -0.5476    0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1033   -1.6045    0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5286    0.1474    1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073    1.4150    0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0044    1.0120   -0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4745    1.2806    1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8106   -1.1051    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3174   -1.4522   -0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7562   -1.4518    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1434   -0.3176   -1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4069    1.5128    0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9391    0.6173    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5981    0.6670    4.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 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  1  0
 20 21  2  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 22 50  1  0
M  END


  Mrv0541 05061306372D          

 22 21  0  0  0  0            999 V2000
    1.3776    8.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    7.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    6.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    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
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16  2  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  2  0  0  0  0
 20 17  1  0  0  0  0
 21 18  2  0  0  0  0
 22 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032664

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=O)\C=C\C=C\C=C\C(O)CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H28O4/c1-2-16(19)12-8-6-7-10-14-17(20)13-9-4-3-5-11-15-18(21)22/h6-8,10,12,14,17,20H,2-5,9,11,13,15H2,1H3,(H,21,22)/b7-6+,12-8+,14-10+

> <INCHI_KEY>
FCCFXOHVERVHQR-KDXRDGMUSA-N

> <FORMULA>
C18H28O4

> <MOLECULAR_WEIGHT>
308.4125

> <EXACT_MASS>
308.198759384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.1273396614235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10E,12E,14E)-9-hydroxy-16-oxooctadeca-10,12,14-trienoic acid

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
4.009671491666666

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.795671770812117

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.676745529051019

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5756073522850058

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
91.76899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10E,12E,14E)-9-hydroxy-16-oxooctadeca-10,12,14-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032664
     RDKit          3D
Corchorifatty acid A
 50 49  0  0  0  0  0  0  0  0999 V2000
    9.2511   -0.0841    0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814    0.1109    0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -0.9212   -0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2103   -1.7857   -0.7337 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0247   -1.0161   -0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0469   -0.1880   -0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080   -0.2934   -1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7074    0.5008   -0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735    0.3649   -1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.1956   -0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9550    1.0704   -1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8657    1.3616   -2.9241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5818   -0.2768   -1.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7277   -0.5853    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5831    0.4074    0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9786    0.5332    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7814   -0.7271    0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2054   -0.5132   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9035    0.5591    0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9544    0.1049    2.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4603   -1.0124    2.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4259    0.9557    3.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4039   -0.9326    1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6300    0.8280    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8020   -0.3094    0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1398    0.0269    1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5927    1.1323    0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7445   -1.7822   -1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2768    0.5873    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4815   -1.0954   -1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408    1.2966   -0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1717   -0.4190   -2.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124    1.9848   -0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6369    1.8481   -1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365    0.6803   -3.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8772   -1.0322   -1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5087   -0.3326   -1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170   -0.5476    0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1033   -1.6045    0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5286    0.1474    1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073    1.4150    0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0044    1.0120   -0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4745    1.2806    1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8106   -1.1051    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3174   -1.4522   -0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7562   -1.4518    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1434   -0.3176   -1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4069    1.5128    0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9391    0.6173    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5981    0.6670    4.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 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  1  0
 20 21  2  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 22 50  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       2.572  15.345   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.905  14.575   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.573   9.955   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.573   8.415   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.239  10.725   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.906   7.645   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.239  12.265   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.905  13.035   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.572  12.265   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       9.240   3.795   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      21.243   6.105   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      19.909   3.795   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1   16                                                       
CONECT    3    4    5                                                       
CONECT    4    3    9                                                       
CONECT    5    3   11                                                       
CONECT    6    7    8                                                       
CONECT    7    6   10                                                       
CONECT    8    6   12                                                       
CONECT    9    4   13                                                       
CONECT   10    7   14                                                       
CONECT   11    5   15                                                       
CONECT   12    8   16                                                       
CONECT   13    9   17                                                       
CONECT   14   10   17                                                       
CONECT   15   11   18                                                       
CONECT   16    2   12   19                                                  
CONECT   17   13   14   20                                                  
CONECT   18   15   21   22                                                  
CONECT   19   16                                                            
CONECT   20   17                                                            
CONECT   21   18                                                            
CONECT   22   18                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

COMPND    HMDB0032664
HETATM    1  C1  UNL     1       9.251  -0.084   0.967  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.781   0.111   0.653  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.377  -0.921  -0.319  1.00  0.00           C  
HETATM    4  O1  UNL     1       8.210  -1.786  -0.734  1.00  0.00           O  
HETATM    5  C4  UNL     1       6.025  -1.016  -0.857  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.047  -0.188  -0.520  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.708  -0.293  -1.065  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.707   0.501  -0.764  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.373   0.365  -1.332  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.412   1.196  -0.992  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.955   1.070  -1.565  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.866   1.362  -2.924  1.00  0.00           O  
HETATM   13  C11 UNL     1      -1.582  -0.277  -1.317  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.728  -0.585   0.145  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.583   0.407   0.875  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.979   0.533   0.387  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.781  -0.727   0.469  1.00  0.00           C  
HETATM   18  C16 UNL     1      -6.205  -0.513  -0.063  1.00  0.00           C  
HETATM   19  C17 UNL     1      -6.904   0.559   0.743  1.00  0.00           C  
HETATM   20  C18 UNL     1      -6.954   0.105   2.151  1.00  0.00           C  
HETATM   21  O3  UNL     1      -7.460  -1.012   2.401  1.00  0.00           O  
HETATM   22  O4  UNL     1      -6.426   0.956   3.142  1.00  0.00           O  
HETATM   23  H1  UNL     1       9.404  -0.933   1.660  1.00  0.00           H  
HETATM   24  H2  UNL     1       9.630   0.828   1.440  1.00  0.00           H  
HETATM   25  H3  UNL     1       9.802  -0.309   0.010  1.00  0.00           H  
HETATM   26  H4  UNL     1       7.140   0.027   1.551  1.00  0.00           H  
HETATM   27  H5  UNL     1       7.593   1.132   0.246  1.00  0.00           H  
HETATM   28  H6  UNL     1       5.744  -1.782  -1.572  1.00  0.00           H  
HETATM   29  H7  UNL     1       5.277   0.587   0.188  1.00  0.00           H  
HETATM   30  H8  UNL     1       3.482  -1.095  -1.785  1.00  0.00           H  
HETATM   31  H9  UNL     1       2.941   1.297  -0.037  1.00  0.00           H  
HETATM   32  H10 UNL     1       1.172  -0.419  -2.034  1.00  0.00           H  
HETATM   33  H11 UNL     1       0.612   1.985  -0.289  1.00  0.00           H  
HETATM   34  H12 UNL     1      -1.637   1.848  -1.139  1.00  0.00           H  
HETATM   35  H13 UNL     1      -0.337   0.680  -3.413  1.00  0.00           H  
HETATM   36  H14 UNL     1      -0.877  -1.032  -1.735  1.00  0.00           H  
HETATM   37  H15 UNL     1      -2.509  -0.333  -1.880  1.00  0.00           H  
HETATM   38  H16 UNL     1      -0.717  -0.548   0.601  1.00  0.00           H  
HETATM   39  H17 UNL     1      -2.103  -1.605   0.263  1.00  0.00           H  
HETATM   40  H18 UNL     1      -2.529   0.147   1.961  1.00  0.00           H  
HETATM   41  H19 UNL     1      -2.107   1.415   0.785  1.00  0.00           H  
HETATM   42  H20 UNL     1      -4.004   1.012  -0.603  1.00  0.00           H  
HETATM   43  H21 UNL     1      -4.474   1.281   1.077  1.00  0.00           H  
HETATM   44  H22 UNL     1      -4.811  -1.105   1.499  1.00  0.00           H  
HETATM   45  H23 UNL     1      -4.317  -1.452  -0.258  1.00  0.00           H  
HETATM   46  H24 UNL     1      -6.756  -1.452   0.108  1.00  0.00           H  
HETATM   47  H25 UNL     1      -6.143  -0.318  -1.135  1.00  0.00           H  
HETATM   48  H26 UNL     1      -6.407   1.513   0.587  1.00  0.00           H  
HETATM   49  H27 UNL     1      -7.939   0.617   0.333  1.00  0.00           H  
HETATM   50  H28 UNL     1      -6.598   0.667   4.094  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4    4    5
CONECT    5    6    6   28
CONECT    6    7   29
CONECT    7    8    8   30
CONECT    8    9   31
CONECT    9   10   10   32
CONECT   10   11   33
CONECT   11   12   13   34
CONECT   12   35
CONECT   13   14   36   37
CONECT   14   15   38   39
CONECT   15   16   40   41
CONECT   16   17   42   43
CONECT   17   18   44   45
CONECT   18   19   46   47
CONECT   19   20   48   49
CONECT   20   21   21   22
CONECT   22   50
END

HMDB0032664
     RDKit          3D
Corchorifatty acid A
 50 49  0  0  0  0  0  0  0  0999 V2000
    9.2511   -0.0841    0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814    0.1109    0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -0.9212   -0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2103   -1.7857   -0.7337 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0247   -1.0161   -0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0469   -0.1880   -0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080   -0.2934   -1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7074    0.5008   -0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735    0.3649   -1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.1956   -0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9550    1.0704   -1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8657    1.3616   -2.9241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5818   -0.2768   -1.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7277   -0.5853    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5831    0.4074    0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9786    0.5332    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7814   -0.7271    0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2054   -0.5132   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9035    0.5591    0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9544    0.1049    2.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4603   -1.0124    2.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4259    0.9557    3.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4039   -0.9326    1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6300    0.8280    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8020   -0.3094    0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1398    0.0269    1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5927    1.1323    0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7445   -1.7822   -1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2768    0.5873    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4815   -1.0954   -1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408    1.2966   -0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1717   -0.4190   -2.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124    1.9848   -0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6369    1.8481   -1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365    0.6803   -3.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8772   -1.0322   -1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5087   -0.3326   -1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170   -0.5476    0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1033   -1.6045    0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5286    0.1474    1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073    1.4150    0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0044    1.0120   -0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4745    1.2806    1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8106   -1.1051    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3174   -1.4522   -0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7562   -1.4518    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1434   -0.3176   -1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4069    1.5128    0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9391    0.6173    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5981    0.6670    4.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 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  1  0
 20 21  2  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 22 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(10E,12E,14E)-9-Hydroxy-16-oxooctadeca-10,12,14-trienoate	HMDB

Chemical Formula

C₁₈H₂₈O₄

Average Molecular Weight

308.4125

Monoisotopic Molecular Weight

308.198759384

IUPAC Name

(10E,12E,14E)-9-hydroxy-16-oxooctadeca-10,12,14-trienoic acid

Traditional Name

(10E,12E,14E)-9-hydroxy-16-oxooctadeca-10,12,14-trienoic acid

CAS Registry Number

Not Available

SMILES

CCC(=O)\C=C\C=C\C=C\C(O)CCCCCCCC(O)=O

InChI Identifier

InChI=1S/C18H28O4/c1-2-16(19)12-8-6-7-10-14-17(20)13-9-4-3-5-11-15-18(21)22/h6-8,10,12,14,17,20H,2-5,9,11,13,15H2,1H3,(H,21,22)/b7-6+,12-8+,14-10+

InChI Key

FCCFXOHVERVHQR-KDXRDGMUSA-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
Keto fatty acid
Fatty acid
Unsaturated fatty acid
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Secondary alcohol
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB32664)

Food

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.028 g/L	ALOGPS
logP	4.02	ALOGPS
logP	4.01	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	4.68	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	91.77 m³·mol⁻¹	ChemAxon
Polarizability	37.13 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DeepCCS	[M+H]+	175.92	30932474
DeepCCS	[M-H]-	173.562	30932474
DeepCCS	[M-2H]-	206.449	30932474
DeepCCS	[M+Na]+	182.013	30932474
AllCCS	[M+H]+	181.1	32859911
AllCCS	[M+H-H2O]+	178.1	32859911
AllCCS	[M+NH4]+	183.9	32859911
AllCCS	[M+Na]+	184.7	32859911
AllCCS	[M-H]-	180.0	32859911
AllCCS	[M+Na-2H]-	181.4	32859911
AllCCS	[M+HCOO]-	183.0	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.	7.38 minutes	32390414
Predicted by Siyang on May 30, 2022	15.9627 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.89 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	32.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2633.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	309.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	173.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	190.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	365.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	654.3 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	498.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	105.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1569.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	526.7 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	1352.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	500.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	413.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	277.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	359.3 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	8.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Corchorifatty acid A	CCC(=O)\C=C\C=C\C=C\C(O)CCCCCCCC(O)=O	4394.8	Standard polar	33892256
Corchorifatty acid A	CCC(=O)\C=C\C=C\C=C\C(O)CCCCCCCC(O)=O	2446.6	Standard non polar	33892256
Corchorifatty acid A	CCC(=O)\C=C\C=C\C=C\C(O)CCCCCCCC(O)=O	2737.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Corchorifatty acid A,1TMS,isomer #1	CCC(=O)/C=C/C=C/C=C/C(CCCCCCCC(=O)O)O[Si](C)(C)C	2823.6	Semi standard non polar	33892256
Corchorifatty acid A,1TMS,isomer #2	CCC(=O)/C=C/C=C/C=C/C(O)CCCCCCCC(=O)O[Si](C)(C)C	2775.8	Semi standard non polar	33892256
Corchorifatty acid A,1TMS,isomer #3	CC=C(/C=C/C=C/C=C/C(O)CCCCCCCC(=O)O)O[Si](C)(C)C	2946.1	Semi standard non polar	33892256
Corchorifatty acid A,2TMS,isomer #1	CCC(=O)/C=C/C=C/C=C/C(CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2802.9	Semi standard non polar	33892256
Corchorifatty acid A,2TMS,isomer #2	CC=C(/C=C/C=C/C=C/C(CCCCCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2962.5	Semi standard non polar	33892256
Corchorifatty acid A,2TMS,isomer #3	CC=C(/C=C/C=C/C=C/C(O)CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2916.7	Semi standard non polar	33892256
Corchorifatty acid A,3TMS,isomer #1	CC=C(/C=C/C=C/C=C/C(CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2906.2	Semi standard non polar	33892256
Corchorifatty acid A,3TMS,isomer #1	CC=C(/C=C/C=C/C=C/C(CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2745.5	Standard non polar	33892256
Corchorifatty acid A,1TBDMS,isomer #1	CCC(=O)/C=C/C=C/C=C/C(CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3063.7	Semi standard non polar	33892256
Corchorifatty acid A,1TBDMS,isomer #2	CCC(=O)/C=C/C=C/C=C/C(O)CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	3013.6	Semi standard non polar	33892256
Corchorifatty acid A,1TBDMS,isomer #3	CC=C(/C=C/C=C/C=C/C(O)CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3177.5	Semi standard non polar	33892256
Corchorifatty acid A,2TBDMS,isomer #1	CCC(=O)/C=C/C=C/C=C/C(CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3304.3	Semi standard non polar	33892256
Corchorifatty acid A,2TBDMS,isomer #2	CC=C(/C=C/C=C/C=C/C(CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3435.9	Semi standard non polar	33892256
Corchorifatty acid A,2TBDMS,isomer #3	CC=C(/C=C/C=C/C=C/C(O)CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3405.8	Semi standard non polar	33892256
Corchorifatty acid A,3TBDMS,isomer #1	CC=C(/C=C/C=C/C=C/C(CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3656.5	Semi standard non polar	33892256
Corchorifatty acid A,3TBDMS,isomer #1	CC=C(/C=C/C=C/C=C/C(CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3333.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorifatty acid A GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-3950000000-54407b57dc7154d1e55a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorifatty acid A GC-MS (2 TMS) - 70eV, Positive	splash10-009i-9445400000-ac237e9095a7fccc0163	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorifatty acid A 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 - Corchorifatty acid A 10V, Positive-QTOF	splash10-0596-0092000000-5b0e3534d2b6f844d499	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchorifatty acid A 20V, Positive-QTOF	splash10-05fu-2390000000-9ddaf57e2207824d4f72	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchorifatty acid A 40V, Positive-QTOF	splash10-0uym-9240000000-ef791194db28c7155ebf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchorifatty acid A 10V, Negative-QTOF	splash10-0a4i-1059000000-f5c754681f3bb127063f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchorifatty acid A 20V, Negative-QTOF	splash10-0a4i-2193000000-90d993f030bf43e2c255	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchorifatty acid A 40V, Negative-QTOF	splash10-0a4i-9330000000-0e65ceb328b2a121bb23	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchorifatty acid A 10V, Negative-QTOF	splash10-0a4i-0029000000-716620ad958d0ec01724	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchorifatty acid A 20V, Negative-QTOF	splash10-0a4r-3193000000-5292f8769e10b5c2d792	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchorifatty acid A 40V, Negative-QTOF	splash10-0a4i-9860000000-018a172c0ac98fa64e40	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchorifatty acid A 10V, Positive-QTOF	splash10-0006-0291000000-d4bf848ead7bb0243b8b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchorifatty acid A 20V, Positive-QTOF	splash10-00di-2970000000-90da18ba96701df7d367	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchorifatty acid A 40V, Positive-QTOF	splash10-0ar0-9400000000-2cdebb455e6373988bbc	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

FDB010615

KNApSAcK ID

Not Available

Chemspider ID

8058758

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9883083

PDB ID

Not Available

ChEBI ID

138783

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 Corchorifatty acid A (HMDB0032664)

MOL for HMDB0032664 (Corchorifatty acid A)

3D MOL for HMDB0032664 (Corchorifatty acid A)

3D SDF for HMDB0032664 (Corchorifatty acid A)

3D-SDF for HMDB0032664 (Corchorifatty acid A)

PDB for HMDB0032664 (Corchorifatty acid A)

3D PDB for HMDB0032664 (Corchorifatty acid A)

SMILES for HMDB0032664 (Corchorifatty acid A)

INCHI for HMDB0032664 (Corchorifatty acid A)

Structure for HMDB0032664 (Corchorifatty acid A)

3D Structure for HMDB0032664 (Corchorifatty acid A)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra