NP-MRD: Showing NP-Card for (10e,15z)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid (NP0308856)

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Record Information

Version

2.0

Created at

2022-09-11 02:58:10 UTC

Updated at

2022-09-11 02:58:11 UTC

NP-MRD ID

NP0308856

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(10e,15z)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid

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. Corchorifatty acid F is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Corchorifatty acid F has been detected, but not quantified in, a few different foods, such as cereals and cereal products, green vegetables, and herbs and spices. This could make corchorifatty acid F a potential biomarker for the consumption of these foods. (10e,15z)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid is found in Arabidopsis thaliana and Corchorus olitorius. (10e,15z)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid was first documented in 1998 (PMID: 9658577). A octadecanoid that is (10E,15Z)-octadecadienoic acid carrying three hydroxy substituents at positions 9, 12 and 13 (PMID: 15668923) (PMID: 19731587).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 55 54  0  0  0  0  0  0  0  0999 V2000
   -7.6647   -2.4339    0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6806   -0.9030    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2379   -0.4439   -0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1705    0.3185   -1.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3112    0.8011    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8907    0.2907   -0.2292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5173    0.8207   -1.4790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0325    0.9387    0.8091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3014    0.4945    2.0947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6193    0.8055    0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7667    0.1740    1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6823    0.0550    0.7942 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7558   -0.7202   -0.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    1.4406    0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298    1.4378    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5227    0.8352    1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860    0.8616    0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2191    0.1043   -0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6814    0.1848   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5928   -0.3946    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3190   -1.8267    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3760   -2.1865    1.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1232   -2.7813   -0.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9356   -2.8500   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6862   -2.8148    0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4637   -2.7933    1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7543   -0.5683    0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1562   -0.4708    1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8143   -0.7461   -1.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8906    0.6290   -2.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2189    1.9189   -0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5564    0.5603    1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8331   -0.7995   -0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1147    0.1056   -2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2816    2.0242    0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5389   -0.4624    2.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2708    1.2235   -0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0299   -0.2759    2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2658   -0.3824    1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1190   -0.8445   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064    1.9828   -0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0948    2.0236    1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290    0.9315   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679    2.4911   -0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2232   -0.2065    1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4657    1.4379    2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5761    0.4091    1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2604    1.9206    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9462   -0.9788   -0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6299    0.4640   -1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9661    1.2383   -1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8694   -0.3982   -1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5367    0.2003    1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6495   -0.3101   -0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9831   -2.5323   -0.7226 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 23  1  0
 21 22  2  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  6
  7 34  1  0
  8 35  1  1
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  1
 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>
NP0308856

> <DATABASE_NAME>
NP-MRD

> <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

$$$$

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

View in JSmol

Synonyms

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

Chemical Formula

C₁₈H₃₂O₅

Average Mass

328.4437 Da

Monoisotopic Mass

328.22497 Da

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

Not Available

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

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Arabidopsis thaliana	LOTUS Database	35616633
Corchorus olitorius	LOTUS Database	35616633

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

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
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

External Links

HMDB ID

HMDB0035919

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

Good Scents ID

Not Available

References

General References

Cowley T, Walters D: Local and systemic effects of oxylipins on powdery mildew infection in barley. Pest Manag Sci. 2005 Jun;61(6):572-6. doi: 10.1002/ps.1026. [PubMed:15668923 ]
DellaGreca M, Cutillo F, D'Abrosca B, Fiorentino A, Pacifico S, Zarrelli A: Antioxidant and radical scavenging properties of Malva sylvestris. Nat Prod Commun. 2009 Jul;4(7):893-6. [PubMed:19731587 ]
Yoshikawa M, Murakami T, Shimada H, Yoshizumi S, Saka M, Yamahara J, Matsuda H: Medicinal foodstuffs. XIV. On the bioactive constituents of moroheiya. (2): New fatty acids, corchorifatty acids A, B, C, D, E, and F, from the leaves of Corchorus olitorius L. (Tiliaceae): structures and inhibitory effect on NO production in mouse peritoneal macrophages. Chem Pharm Bull (Tokyo). 1998 Jun;46(6):1008-14. doi: 10.1248/cpb.46.1008. [PubMed:9658577 ]
LOTUS database [Link]

Showing NP-Card for (10e,15z)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid (NP0308856)

MOL for NP0308856 ((10e,15z)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid)

3D MOL for NP0308856 ((10e,15z)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid)

3D SDF for NP0308856 ((10e,15z)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid)

3D-SDF for NP0308856 ((10e,15z)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid)

PDB for NP0308856 ((10e,15z)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid)

3D PDB for NP0308856 ((10e,15z)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid)

SMILES for NP0308856 ((10e,15z)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid)

INCHI for NP0308856 ((10e,15z)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid)

Structure for NP0308856 ((10e,15z)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid)

3D Structure for NP0308856 ((10e,15z)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid)