NP-MRD: Showing NP-Card for (10e,12e)-9-oxooctadeca-10,12-dienoic acid (NP0203973)

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Record Information

Version

2.0

Created at

2022-09-04 23:33:41 UTC

Updated at

2022-09-04 23:33:41 UTC

NP-MRD ID

NP0203973

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(10e,12e)-9-oxooctadeca-10,12-dienoic acid

Description

9-Oxo-10E,12E-ODE, also known as 9-oxoode or 9-oxo-10,12-odda, 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. Thus, 9-oxo-10E,12E-ode is considered to be an octadecanoid lipid molecule. (10e,12e)-9-oxooctadeca-10,12-dienoic acid is found in Artemisia argyi, Ampulloclitocybe clavipes, Galeopsis bifida, Glycine max and Turbinellus floccosus. 9-Oxo-10E,12E-ODE is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 51 50  0  0  0  0  0  0  0  0999 V2000
    6.5377    0.6409    1.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8498   -0.7899    1.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0831   -1.5396    0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1578   -1.1310   -1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5825    0.1561   -1.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1135    0.1499   -1.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4190    1.0005   -0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9710    0.8718   -0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    1.7165    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098    1.5881    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605    2.4117    1.0274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605    0.4644   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3622    0.4653   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9534   -0.6915   -0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4353   -0.7243   -0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9010   -0.8684    0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3975   -0.9077    0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0357    0.3474    0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5059    0.3066    0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0651   -0.6901    0.8642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2589    1.3700   -0.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7412    0.9834    2.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4919    0.8171    1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1795    1.2969    0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7666   -1.2746    2.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9627   -0.8630    1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0025   -1.6003    0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3895   -2.6416    0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2421   -1.2213   -1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6686   -1.9498   -1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7678    0.2758   -2.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9853    1.0681   -1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572   -0.6596   -1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9198    1.8110   -0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432    0.0611   -0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7887    2.5173    0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4557   -0.4818    0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5865    0.4916   -1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5592    0.4137    0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7294    1.4325   -0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4843   -1.6628   -0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356   -0.5813   -1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8314    0.2251   -1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8810   -1.5898   -1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4598   -0.0760    1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5136   -1.8585    1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6664   -1.1052    1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7334   -1.8132    0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6605    1.2151    0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8094    0.4337   -0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9067    2.1896   -0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 21  1  0
 19 20  2  0
  6 33  1  0
  5 31  1  0
  5 32  1  0
  4 29  1  0
  4 30  1  0
  3 27  1  0
  3 28  1  0
  2 25  1  0
  2 26  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 12 37  1  0
 12 38  1  0
 13 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
 21 51  1  0
M  END

  Mrv1572004261605362D          

 25 24  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
    2.0921    6.9829    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
    2.8066    5.7454    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
    7.8079    2.8579    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
    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
    4.2355    4.0954    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
    4.2355    3.2704    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
    9.9513    3.2704    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
    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
    4.2355    5.7454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    4.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    4.5079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    2.8579    0.0000 H   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
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  0  0  0  0
 21 18  1  0  0  0  0
 22  6  1  0  0  0  0
 23  8  1  0  0  0  0
 24 11  1  0  0  0  0
 25 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0203973

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(CCCCC)=C(\[H])/C(/[H])=C(\[H])C(=O)CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6+,14-11+

> <INCHI_KEY>
LUZSWWYKKLTDHU-SIGMCMEVSA-N

> <FORMULA>
C18H30O3

> <MOLECULAR_WEIGHT>
294.435

> <EXACT_MASS>
294.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.38973989378242

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10E,12E)-9-oxooctadeca-10,12-dienoic acid

> <ALOGPS_LOGP>
5.62

> <JCHEM_LOGP>
5.602404215333333

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.61178158194597

> <JCHEM_PKA_STRONGEST_BASIC>
-4.577074812103953

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
89.13689999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10E,12E)-9-oxooctadeca-10,12-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-16         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       3.905  13.035   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.239  12.265   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.239  10.725   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      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.573   8.415   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.906   7.645   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.242   5.335   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      10.574   6.105   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.576   6.105   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       9.240   3.795   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      21.243   6.105   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      19.909   3.795   0.000  0.00  0.00           O+0
HETATM   22  H   UNK     0       7.906  10.725   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0       5.239   7.645   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       9.240   8.415   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       6.573   5.335   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    8   22                                                  
CONECT    7    9   10                                                       
CONECT    8    6   11   23                                                  
CONECT    9    7   12                                                       
CONECT   10    7   13                                                       
CONECT   11    8   14   24                                                  
CONECT   12    9   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   17   25                                                  
CONECT   15   12   17                                                       
CONECT   16   13   18                                                       
CONECT   17   14   15   19                                                  
CONECT   18   16   20   21                                                  
CONECT   19   17                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22    6                                                            
CONECT   23    8                                                            
CONECT   24   11                                                            
CONECT   25   14                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

View in JSmol

Synonyms

Value	Source
9-OxoODE	ChEBI
9-Keto-10,12-octadecadienoic acid	MeSH
9-oxo-10,12-ODDA	MeSH
(10E,12E)-9-Oxooctadeca-10,12-dienoate	Generator
9-oxo-10,12-Octadecadienoic acid	MeSH
9-oxo-10,12-Octadecadienoate	Generator

Chemical Formula

C₁₈H₃₀O₃

Average Mass

294.4350 Da

Monoisotopic Mass

294.21949 Da

IUPAC Name

(10E,12E)-9-oxooctadeca-10,12-dienoic acid

Traditional Name

(10E,12E)-9-oxooctadeca-10,12-dienoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCC)=C(\[H])/C(/[H])=C(\[H])C(=O)CCCCCCCC(O)=O

InChI Identifier

InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6+,14-11+

InChI Key

LUZSWWYKKLTDHU-SIGMCMEVSA-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
Artemisia argyi	LOTUS Database	35616633
Clitocybe clavipes	LOTUS Database	35616633
Galeopsis bifida	LOTUS Database	35616633
Glycine max	LOTUS Database	35616633
Turbinellus floccosus	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
Unsaturated fatty acid
Fatty acid
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

enone (CHEBI:72843 )
OxoODE (CHEBI:72843 )
Other Octadecanoids (LMFA02000251 )

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	5.62	ALOGPS
logP	5.6	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.61	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	89.14 m³·mol⁻¹	ChemAxon
Polarizability	36.39 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5283011

PDB ID

Not Available

ChEBI ID

72843

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (10e,12e)-9-oxooctadeca-10,12-dienoic acid (NP0203973)

MOL for NP0203973 ((10e,12e)-9-oxooctadeca-10,12-dienoic acid)

3D MOL for NP0203973 ((10e,12e)-9-oxooctadeca-10,12-dienoic acid)

3D SDF for NP0203973 ((10e,12e)-9-oxooctadeca-10,12-dienoic acid)

3D-SDF for NP0203973 ((10e,12e)-9-oxooctadeca-10,12-dienoic acid)

PDB for NP0203973 ((10e,12e)-9-oxooctadeca-10,12-dienoic acid)

3D PDB for NP0203973 ((10e,12e)-9-oxooctadeca-10,12-dienoic acid)

SMILES for NP0203973 ((10e,12e)-9-oxooctadeca-10,12-dienoic acid)

INCHI for NP0203973 ((10e,12e)-9-oxooctadeca-10,12-dienoic acid)

Structure for NP0203973 ((10e,12e)-9-oxooctadeca-10,12-dienoic acid)

3D Structure for NP0203973 ((10e,12e)-9-oxooctadeca-10,12-dienoic acid)