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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:58:03 UTC

Update Date

2022-03-07 02:54:42 UTC

HMDB ID

HMDB0035919

Secondary Accession Numbers

HMDB35919

Metabolite Identification

Common Name

Corchorifatty acid F

Description

Corchorifatty acid F 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 significant number of articles have been published on Corchorifatty acid F.

Structure

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

HMDB0035919
     RDKit          3D
Corchorifatty acid F
 55 54  0  0  0  0  0  0  0  0999 V2000
    7.0925    0.2141    2.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7600    0.4305    0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8231   -0.6116    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6104   -0.4422   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0039    0.8642   -0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238    1.1585   -1.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0511    2.4342   -1.8542 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946    0.1296   -2.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4645    0.4975   -3.7048 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412   -0.0377   -1.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643   -0.1700   -2.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0188   -0.3414   -1.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647   -1.5089   -1.8864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7735   -0.3093    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9728   -0.4507    0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7478   -1.7066    0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9063   -1.7273    1.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8789   -0.6013    1.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4562   -0.6569    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4466    0.4433   -0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9102    1.7993    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7548    2.1302    0.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8158    2.8455   -0.2213 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7597    1.0683    2.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1764    0.2589    2.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6543   -0.7203    2.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7490    0.1952    0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4636    1.4557    0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.6565    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0388   -1.3302   -0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497    0.9679    0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6345    1.6873   -0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5166    1.1968   -2.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3584    2.5360   -1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2667   -0.8378   -2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261    1.3407   -3.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733   -0.0548   -0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377   -0.1523   -3.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6688    0.5063   -1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0449   -2.2290   -2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0585   -1.1390    0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566    0.6416    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6289   -0.3830    1.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6631    0.4187    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1170   -1.9310   -0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0655   -2.5554    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317   -1.6285    2.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4017   -2.7213    1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7092   -0.7798    2.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3673    0.3494    1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6624   -0.6758   -0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0094   -1.6155    0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7616    0.3253   -1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3803    0.3233    0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7655    2.7557    0.1072 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 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  1  0
 21 22  2  0
 21 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 23 55  1  0
M  END


  Mrv0541 05061308472D          

 23 22  0  0  0  0            999 V2000
    1.3776    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921   -0.4421    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
    2.8066   -0.8546    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
    9.2368    2.8579    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
    3.5211   -0.4421    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
    4.9500    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    1.6204    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
    3.5211    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    0.7954    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
    4.2355    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.3829    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
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 14 13  2  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  2  0  0  0  0
 23 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035919

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+

> <INCHI_KEY>
MKYUCBXUUSZMQB-MKZMYESJSA-N

> <FORMULA>
C18H32O5

> <MOLECULAR_WEIGHT>
328.4437

> <EXACT_MASS>
328.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.594231561004285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10E,15Z)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
2.8853510533333324

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.61089337317524

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.676745182833833

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8471940908473607

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
92.91129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10E,15Z)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035919
     RDKit          3D
Corchorifatty acid F
 55 54  0  0  0  0  0  0  0  0999 V2000
    7.0925    0.2141    2.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7600    0.4305    0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8231   -0.6116    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6104   -0.4422   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0039    0.8642   -0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238    1.1585   -1.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0511    2.4342   -1.8542 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946    0.1296   -2.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4645    0.4975   -3.7048 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412   -0.0377   -1.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643   -0.1700   -2.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0188   -0.3414   -1.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647   -1.5089   -1.8864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7735   -0.3093    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9728   -0.4507    0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7478   -1.7066    0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9063   -1.7273    1.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8789   -0.6013    1.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4562   -0.6569    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4466    0.4433   -0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9102    1.7993    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7548    2.1302    0.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8158    2.8455   -0.2213 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7597    1.0683    2.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1764    0.2589    2.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6543   -0.7203    2.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7490    0.1952    0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4636    1.4557    0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.6565    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0388   -1.3302   -0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497    0.9679    0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6345    1.6873   -0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5166    1.1968   -2.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3584    2.5360   -1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2667   -0.8378   -2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261    1.3407   -3.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733   -0.0548   -0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377   -0.1523   -3.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6688    0.5063   -1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0449   -2.2290   -2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0585   -1.1390    0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566    0.6416    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6289   -0.3830    1.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6631    0.4187    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1170   -1.9310   -0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0655   -2.5554    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317   -1.6285    2.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4017   -2.7213    1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7092   -0.7798    2.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3673    0.3494    1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6624   -0.6758   -0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0094   -1.6155    0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7616    0.3253   -1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3803    0.3233    0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7655    2.7557    0.1072 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 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  1  0
 21 22  2  0
 21 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 23 55  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   1.485   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.905   0.715   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.905  -0.825   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.239  -1.595   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.573  -0.825   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.240   3.795   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.906   3.025   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.573   0.715   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.906   1.485   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       7.906   6.105   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.239   1.485   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.240   0.715   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      21.243   6.105   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      19.909   3.795   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    7                                                       
CONECT    4    5    6                                                       
CONECT    5    4    8                                                       
CONECT    6    4    9                                                       
CONECT    7    3   11                                                       
CONECT    8    5   10                                                       
CONECT    9    6   12                                                       
CONECT   10    8   15                                                       
CONECT   11    7   16                                                       
CONECT   12    9   18                                                       
CONECT   13   14   15                                                       
CONECT   14   13   17                                                       
CONECT   15   10   13   19                                                  
CONECT   16   11   17   20                                                  
CONECT   17   14   16   21                                                  
CONECT   18   12   22   23                                                  
CONECT   19   15                                                            
CONECT   20   16                                                            
CONECT   21   17                                                            
CONECT   22   18                                                            
CONECT   23   18                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

COMPND    HMDB0035919
HETATM    1  C1  UNL     1       7.093   0.214   2.209  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.760   0.430   0.723  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.823  -0.612   0.300  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.610  -0.442  -0.175  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.004   0.864  -0.355  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.624   1.158  -1.794  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.051   2.434  -1.854  1.00  0.00           O  
HETATM    8  C7  UNL     1       2.695   0.130  -2.366  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.465   0.498  -3.705  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.441  -0.038  -1.620  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.264  -0.170  -2.208  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.019  -0.341  -1.434  1.00  0.00           C  
HETATM   13  O3  UNL     1      -1.665  -1.509  -1.886  1.00  0.00           O  
HETATM   14  C11 UNL     1      -0.774  -0.309   0.030  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.973  -0.451   0.902  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.748  -1.707   0.773  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.906  -1.727   1.744  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.879  -0.601   1.534  1.00  0.00           C  
HETATM   19  C16 UNL     1      -5.456  -0.657   0.141  1.00  0.00           C  
HETATM   20  C17 UNL     1      -6.447   0.443  -0.117  1.00  0.00           C  
HETATM   21  C18 UNL     1      -5.910   1.799   0.015  1.00  0.00           C  
HETATM   22  O4  UNL     1      -4.755   2.130   0.310  1.00  0.00           O  
HETATM   23  O5  UNL     1      -6.816   2.846  -0.221  1.00  0.00           O  
HETATM   24  H1  UNL     1       7.760   1.068   2.477  1.00  0.00           H  
HETATM   25  H2  UNL     1       6.176   0.259   2.826  1.00  0.00           H  
HETATM   26  H3  UNL     1       7.654  -0.720   2.299  1.00  0.00           H  
HETATM   27  H4  UNL     1       7.749   0.195   0.214  1.00  0.00           H  
HETATM   28  H5  UNL     1       6.464   1.456   0.565  1.00  0.00           H  
HETATM   29  H6  UNL     1       6.205  -1.656   0.403  1.00  0.00           H  
HETATM   30  H7  UNL     1       4.039  -1.330  -0.445  1.00  0.00           H  
HETATM   31  H8  UNL     1       3.050   0.968   0.254  1.00  0.00           H  
HETATM   32  H9  UNL     1       4.634   1.687  -0.018  1.00  0.00           H  
HETATM   33  H10 UNL     1       4.517   1.197  -2.451  1.00  0.00           H  
HETATM   34  H11 UNL     1       2.358   2.536  -1.155  1.00  0.00           H  
HETATM   35  H12 UNL     1       3.267  -0.838  -2.415  1.00  0.00           H  
HETATM   36  H13 UNL     1       1.926   1.341  -3.649  1.00  0.00           H  
HETATM   37  H14 UNL     1       1.473  -0.055  -0.537  1.00  0.00           H  
HETATM   38  H15 UNL     1       0.238  -0.152  -3.291  1.00  0.00           H  
HETATM   39  H16 UNL     1      -1.669   0.506  -1.731  1.00  0.00           H  
HETATM   40  H17 UNL     1      -1.045  -2.229  -2.094  1.00  0.00           H  
HETATM   41  H18 UNL     1      -0.058  -1.139   0.262  1.00  0.00           H  
HETATM   42  H19 UNL     1      -0.257   0.642   0.291  1.00  0.00           H  
HETATM   43  H20 UNL     1      -1.629  -0.383   1.972  1.00  0.00           H  
HETATM   44  H21 UNL     1      -2.663   0.419   0.763  1.00  0.00           H  
HETATM   45  H22 UNL     1      -3.117  -1.931  -0.257  1.00  0.00           H  
HETATM   46  H23 UNL     1      -2.065  -2.555   1.009  1.00  0.00           H  
HETATM   47  H24 UNL     1      -3.432  -1.628   2.764  1.00  0.00           H  
HETATM   48  H25 UNL     1      -4.402  -2.721   1.763  1.00  0.00           H  
HETATM   49  H26 UNL     1      -5.709  -0.780   2.294  1.00  0.00           H  
HETATM   50  H27 UNL     1      -4.367   0.349   1.775  1.00  0.00           H  
HETATM   51  H28 UNL     1      -4.662  -0.676  -0.604  1.00  0.00           H  
HETATM   52  H29 UNL     1      -6.009  -1.615   0.066  1.00  0.00           H  
HETATM   53  H30 UNL     1      -6.762   0.325  -1.196  1.00  0.00           H  
HETATM   54  H31 UNL     1      -7.380   0.323   0.463  1.00  0.00           H  
HETATM   55  H32 UNL     1      -7.765   2.756   0.107  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4    4   29
CONECT    4    5   30
CONECT    5    6   31   32
CONECT    6    7    8   33
CONECT    7   34
CONECT    8    9   10   35
CONECT    9   36
CONECT   10   11   11   37
CONECT   11   12   38
CONECT   12   13   14   39
CONECT   13   40
CONECT   14   15   41   42
CONECT   15   16   43   44
CONECT   16   17   45   46
CONECT   17   18   47   48
CONECT   18   19   49   50
CONECT   19   20   51   52
CONECT   20   21   53   54
CONECT   21   22   22   23
CONECT   23   55
END

HMDB0035919
     RDKit          3D
Corchorifatty acid F
 55 54  0  0  0  0  0  0  0  0999 V2000
    7.0925    0.2141    2.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7600    0.4305    0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8231   -0.6116    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6104   -0.4422   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0039    0.8642   -0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238    1.1585   -1.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0511    2.4342   -1.8542 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946    0.1296   -2.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4645    0.4975   -3.7048 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412   -0.0377   -1.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643   -0.1700   -2.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0188   -0.3414   -1.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647   -1.5089   -1.8864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7735   -0.3093    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9728   -0.4507    0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7478   -1.7066    0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9063   -1.7273    1.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8789   -0.6013    1.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4562   -0.6569    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4466    0.4433   -0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9102    1.7993    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7548    2.1302    0.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8158    2.8455   -0.2213 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7597    1.0683    2.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1764    0.2589    2.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6543   -0.7203    2.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7490    0.1952    0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4636    1.4557    0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.6565    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0388   -1.3302   -0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497    0.9679    0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6345    1.6873   -0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5166    1.1968   -2.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3584    2.5360   -1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2667   -0.8378   -2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261    1.3407   -3.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733   -0.0548   -0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377   -0.1523   -3.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6688    0.5063   -1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0449   -2.2290   -2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0585   -1.1390    0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566    0.6416    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6289   -0.3830    1.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6631    0.4187    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1170   -1.9310   -0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0655   -2.5554    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317   -1.6285    2.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4017   -2.7213    1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7092   -0.7798    2.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3673    0.3494    1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6624   -0.6758   -0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0094   -1.6155    0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7616    0.3253   -1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3803    0.3233    0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7655    2.7557    0.1072 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 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  1  0
 21 22  2  0
 21 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 23 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
9,12,13-Trihydroxy-10(e),15(Z)-octadecadienoic acid	ChEBI
9,12,13-Trihydroxy-10(e),15(Z)-octadecadienoate	Generator
(10E,15Z)-9,12,13-Trihydroxy-10,15-octadecadienoate	HMDB
Corchorifatty acid F	ChEBI

Chemical Formula

C₁₈H₃₂O₅

Average Molecular Weight

328.4437

Monoisotopic Molecular Weight

328.224974134

IUPAC Name

(10E,15Z)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid

Traditional Name

(10E,15Z)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid

CAS Registry Number

95341-44-9

SMILES

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

InChI Identifier

InChI=1S/C18H32O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+

InChI Key

MKYUCBXUUSZMQB-MKZMYESJSA-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
Polyol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0035919)
Membrane (HMDB: HMDB0035919)

Biofluid or Excreta

Urine (HMDB: HMDB0035919)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035919)

Source

Endogenous

Endogenous (HMDB: HMDB0035919)

Plant

Plant (HMDB: HMDB0035919)
Poaceae (HMDB: HMDB0035919)

Animal

Animal (HMDB: HMDB0035919)

Exogenous

Food

Food (HMDB: HMDB0035919)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035919)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035919)

Cellular process

Cell signaling (HMDB: HMDB0035919)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035919)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035919)

Nutrient

Nutrient (HMDB: HMDB0035919)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035919)

Emulsifier (HMDB: HMDB0035919)

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	0.15 g/L	ALOGPS
logP	3.65	ALOGPS
logP	2.89	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	4.68	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	92.91 m³·mol⁻¹	ChemAxon
Polarizability	38.59 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
DarkChem	[M+H]+	185.306	31661259
DarkChem	[M-H]-	182.733	31661259
DeepCCS	[M+H]+	184.407	30932474
DeepCCS	[M-H]-	182.049	30932474
DeepCCS	[M-2H]-	214.935	30932474
DeepCCS	[M+Na]+	190.5	30932474
AllCCS	[M+H]+	188.3	32859911
AllCCS	[M+H-H2O]+	185.5	32859911
AllCCS	[M+NH4]+	190.9	32859911
AllCCS	[M+Na]+	191.7	32859911
AllCCS	[M-H]-	184.0	32859911
AllCCS	[M+Na-2H]-	185.5	32859911
AllCCS	[M+HCOO]-	187.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Corchorifatty acid F	CC\C=C/CC(O)C(O)\C=C\C(O)CCCCCCCC(O)=O	4383.5	Standard polar	33892256
Corchorifatty acid F	CC\C=C/CC(O)C(O)\C=C\C(O)CCCCCCCC(O)=O	2425.6	Standard non polar	33892256
Corchorifatty acid F	CC\C=C/CC(O)C(O)\C=C\C(O)CCCCCCCC(O)=O	2595.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Corchorifatty acid F,1TMS,isomer #1	CC/C=C\CC(O[Si](C)(C)C)C(O)/C=C/C(O)CCCCCCCC(=O)O	2813.0	Semi standard non polar	33892256
Corchorifatty acid F,1TMS,isomer #2	CC/C=C\CC(O)C(/C=C/C(O)CCCCCCCC(=O)O)O[Si](C)(C)C	2824.5	Semi standard non polar	33892256
Corchorifatty acid F,1TMS,isomer #3	CC/C=C\CC(O)C(O)/C=C/C(CCCCCCCC(=O)O)O[Si](C)(C)C	2833.0	Semi standard non polar	33892256
Corchorifatty acid F,1TMS,isomer #4	CC/C=C\CC(O)C(O)/C=C/C(O)CCCCCCCC(=O)O[Si](C)(C)C	2763.5	Semi standard non polar	33892256
Corchorifatty acid F,2TMS,isomer #1	CC/C=C\CC(O[Si](C)(C)C)C(/C=C/C(O)CCCCCCCC(=O)O)O[Si](C)(C)C	2814.1	Semi standard non polar	33892256
Corchorifatty acid F,2TMS,isomer #2	CC/C=C\CC(O[Si](C)(C)C)C(O)/C=C/C(CCCCCCCC(=O)O)O[Si](C)(C)C	2806.5	Semi standard non polar	33892256
Corchorifatty acid F,2TMS,isomer #3	CC/C=C\CC(O[Si](C)(C)C)C(O)/C=C/C(O)CCCCCCCC(=O)O[Si](C)(C)C	2760.3	Semi standard non polar	33892256
Corchorifatty acid F,2TMS,isomer #4	CC/C=C\CC(O)C(/C=C/C(CCCCCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2791.7	Semi standard non polar	33892256
Corchorifatty acid F,2TMS,isomer #5	CC/C=C\CC(O)C(/C=C/C(O)CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2764.6	Semi standard non polar	33892256
Corchorifatty acid F,2TMS,isomer #6	CC/C=C\CC(O)C(O)/C=C/C(CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2764.1	Semi standard non polar	33892256
Corchorifatty acid F,3TMS,isomer #1	CC/C=C\CC(O[Si](C)(C)C)C(/C=C/C(CCCCCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2770.9	Semi standard non polar	33892256
Corchorifatty acid F,3TMS,isomer #2	CC/C=C\CC(O[Si](C)(C)C)C(/C=C/C(O)CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2739.8	Semi standard non polar	33892256
Corchorifatty acid F,3TMS,isomer #3	CC/C=C\CC(O[Si](C)(C)C)C(O)/C=C/C(CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2728.9	Semi standard non polar	33892256
Corchorifatty acid F,3TMS,isomer #4	CC/C=C\CC(O)C(/C=C/C(CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2721.4	Semi standard non polar	33892256
Corchorifatty acid F,4TMS,isomer #1	CC/C=C\CC(O[Si](C)(C)C)C(/C=C/C(CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2682.3	Semi standard non polar	33892256
Corchorifatty acid F,1TBDMS,isomer #1	CC/C=C\CC(O[Si](C)(C)C(C)(C)C)C(O)/C=C/C(O)CCCCCCCC(=O)O	3050.0	Semi standard non polar	33892256
Corchorifatty acid F,1TBDMS,isomer #2	CC/C=C\CC(O)C(/C=C/C(O)CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3060.5	Semi standard non polar	33892256
Corchorifatty acid F,1TBDMS,isomer #3	CC/C=C\CC(O)C(O)/C=C/C(CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3065.0	Semi standard non polar	33892256
Corchorifatty acid F,1TBDMS,isomer #4	CC/C=C\CC(O)C(O)/C=C/C(O)CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	2999.6	Semi standard non polar	33892256
Corchorifatty acid F,2TBDMS,isomer #1	CC/C=C\CC(O[Si](C)(C)C(C)(C)C)C(/C=C/C(O)CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3270.6	Semi standard non polar	33892256
Corchorifatty acid F,2TBDMS,isomer #2	CC/C=C\CC(O[Si](C)(C)C(C)(C)C)C(O)/C=C/C(CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3262.2	Semi standard non polar	33892256
Corchorifatty acid F,2TBDMS,isomer #3	CC/C=C\CC(O[Si](C)(C)C(C)(C)C)C(O)/C=C/C(O)CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	3223.4	Semi standard non polar	33892256
Corchorifatty acid F,2TBDMS,isomer #4	CC/C=C\CC(O)C(/C=C/C(CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3261.7	Semi standard non polar	33892256
Corchorifatty acid F,2TBDMS,isomer #5	CC/C=C\CC(O)C(/C=C/C(O)CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3231.2	Semi standard non polar	33892256
Corchorifatty acid F,2TBDMS,isomer #6	CC/C=C\CC(O)C(O)/C=C/C(CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3235.4	Semi standard non polar	33892256
Corchorifatty acid F,3TBDMS,isomer #1	CC/C=C\CC(O[Si](C)(C)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	3443.9	Semi standard non polar	33892256
Corchorifatty acid F,3TBDMS,isomer #2	CC/C=C\CC(O[Si](C)(C)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	3431.6	Semi standard non polar	33892256
Corchorifatty acid F,3TBDMS,isomer #3	CC/C=C\CC(O[Si](C)(C)C(C)(C)C)C(O)/C=C/C(CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3430.2	Semi standard non polar	33892256
Corchorifatty acid F,3TBDMS,isomer #4	CC/C=C\CC(O)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	3426.7	Semi standard non polar	33892256
Corchorifatty acid F,4TBDMS,isomer #1	CC/C=C\CC(O[Si](C)(C)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	3580.5	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 - Corchorifatty acid F GC-MS (Non-derivatized) - 70eV, Positive	splash10-01t9-9543000000-1f12d1e12864f8311a8b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorifatty acid F GC-MS (4 TMS) - 70eV, Positive	splash10-0ufr-9511678000-5c3f3e85139e941e5fff	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorifatty acid F GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchorifatty acid F 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corchorifatty acid F 40V, Negative-QTOF	splash10-0kmr-0950000000-b5e00e8d7c9eac9a383c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corchorifatty acid F 10V, Negative-QTOF	splash10-004i-0009000000-3e16507deb9c319ec6be	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Corchorifatty acid F 20V, Negative-QTOF	splash10-01t9-0394000000-3b9c3c10725dc0e7b8f9	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchorifatty acid F 10V, Positive-QTOF	splash10-03fu-1269000000-92f0a62dfdea4d47a664	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchorifatty acid F 20V, Positive-QTOF	splash10-014i-8952000000-31d24f00006dc73d9cce	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchorifatty acid F 40V, Positive-QTOF	splash10-0gb9-9510000000-f1872a50bfbd5a28fccf	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchorifatty acid F 10V, Negative-QTOF	splash10-004i-0129000000-ab80dfbfd62f10c31374	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchorifatty acid F 20V, Negative-QTOF	splash10-05r1-6696000000-938187fa80eb290277cf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchorifatty acid F 40V, Negative-QTOF	splash10-0bt9-9320000000-c4f7b2cfaf5575824a14	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchorifatty acid F 10V, Positive-QTOF	splash10-03dl-2579000000-48e9154eabf654ba4c96	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchorifatty acid F 20V, Positive-QTOF	splash10-0297-9632000000-1ed4593857ffb0a16a6d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchorifatty acid F 40V, Positive-QTOF	splash10-067i-9200000000-df844f6900f66ec62736	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchorifatty acid F 10V, Negative-QTOF	splash10-004i-0009000000-1a1084e4472c0007d6e8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchorifatty acid F 20V, Negative-QTOF	splash10-056r-2798000000-7399d12d51518cd8792f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchorifatty acid F 40V, Negative-QTOF	splash10-0002-9520000000-7dc224fec4cb3367dc41	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

FDB014713

KNApSAcK ID

Not Available

Chemspider ID

22912859

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44559173

PDB ID

Not Available

ChEBI ID

91218

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 F (HMDB0035919)

MOL for HMDB0035919 (Corchorifatty acid F)

3D MOL for HMDB0035919 (Corchorifatty acid F)

3D SDF for HMDB0035919 (Corchorifatty acid F)

3D-SDF for HMDB0035919 (Corchorifatty acid F)

PDB for HMDB0035919 (Corchorifatty acid F)

3D PDB for HMDB0035919 (Corchorifatty acid F)

SMILES for HMDB0035919 (Corchorifatty acid F)

INCHI for HMDB0035919 (Corchorifatty acid F)

Structure for HMDB0035919 (Corchorifatty acid F)

3D Structure for HMDB0035919 (Corchorifatty acid F)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra