NP-MRD: Showing NP-Card for grape seed oils (NP0212357)

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Record Information

Version

2.0

Created at

2022-09-05 11:00:07 UTC

Updated at

2022-09-05 11:00:07 UTC

NP-MRD ID

NP0212357

Secondary Accession Numbers

None

Natural Product Identification

Common Name

grape seed oils

Description

Linoelaidic acid, also known as linoelaidate, 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. Linoelaidic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Linoelaidic acid exists in all eukaryotes, ranging from yeast to humans. Outside of the human body, Linoelaidic acid is found, on average, in the highest concentration within a few different foods, such as red bell peppers, green bell peppers, and green zucchinis. Linoelaidic acid has also been detected, but not quantified in, milk (cow). This could make linoelaidic acid a potential biomarker for the consumption of these foods. grape seed oils is found in Abelmoschus esculentus, Ageratum conyzoides, Arnica montana, Celastrus hypoleucus, Frullania pycnantha and Ulva pertusa. grape seed oils was first documented in 1991 (PMID: 1943087). An octadecadienoic acid containing two E (trans) double bonds at positions 9 and 12 (PMID: 10759137) (PMID: 22198657) (PMID: 22216328).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 52 51  0  0  0  0  0  0  0  0999 V2000
   -6.1612    2.4899    1.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9823    1.9421   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4824    0.5253   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3715   -0.1545   -1.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9516   -0.2235   -1.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1496   -1.0019   -0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1069   -0.4589   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3530   -1.2600    0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9282   -1.3520    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0922   -0.9044    0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853   -1.0191    0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2673   -1.8384    1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6963   -2.0645    1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3923   -0.7272    0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8392   -1.0075    0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6379    0.2602    0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0998    1.1689   -0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9284    2.3913   -0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9034    2.5239    0.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5530    3.3448   -1.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2623    2.2345    1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0141    1.9755    1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3434    3.5713    1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9282    2.0285   -0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5883    2.5839   -0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5496    0.5394    0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8482   -0.0446    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9938    0.3157   -2.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7274   -1.1972   -1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9279   -0.8147   -2.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4811    0.7497   -2.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4072   -2.0296   -0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286    0.5455   -0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927   -0.8668    1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230   -2.3173    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7405   -1.8087   -0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0804   -0.4461    1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872    0.0017    0.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660   -1.5271   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7253   -2.8230    1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1941   -1.3509    2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1685   -2.5901    1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8477   -2.6930    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3472   -0.2528    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9144   -0.0929    0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2611   -1.5811    1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8345   -1.5926   -0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6686   -0.0110    0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6461    0.7843    1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0566    1.5013   -0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1186    0.6064   -1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2924    3.9674   -1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 20  1  0
 18 19  2  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 20 52  1  0
M  END

LMFA01030123
  Mrv1652303312018262D          

 20 19  0  0  0  0            999 V2000
   12.1444    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4299    5.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8590    5.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5734    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2879    5.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0024    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7169    5.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4314    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1459    5.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8604    5.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1459    6.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7155    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0010    5.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2866    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5722    5.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8577    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1433    5.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4289    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7144    5.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  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
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  2  0  0  0  0
 12  2  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0212357

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6+,10-9+

> <INCHI_KEY>
OYHQOLUKZRVURQ-AVQMFFATSA-N

> <FORMULA>
C18H32O2

> <MOLECULAR_WEIGHT>
280.4455

> <EXACT_MASS>
280.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
35.44594461144679

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.06

> <JCHEM_LOGP>
6.421876794333333

> <ALOGPS_LOGS>
-6.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283903808

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
88.5188

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.54e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
linoelaidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: LMFA01030123                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAR-20         0                                  
HETATM    1  C   UNK     0      22.670   9.795   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.336  10.565   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.003  10.565   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.337   9.795   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.671  10.565   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.004   9.795   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.338  10.565   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.672   9.795   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      32.006  10.565   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      33.339   9.795   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      32.006  12.105   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      20.002   9.796   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.669  10.565   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.335   9.796   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.001  10.565   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.668   9.796   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.334  10.565   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.001   9.796   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.667  10.565   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.333   9.796   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1   12                                                       
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    2   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

View in JSmol

Synonyms

Value	Source
18:2, N-6,9 all-trans	ChEBI
9E,12E-Octadecadienoic acid	ChEBI
C18:2, N-6,9 all-trans	ChEBI
trans-9,trans-12-Linoleic acid	ChEBI
9E,12E-Octadecadienoate	Generator
trans-9,trans-12-Linoleate	Generator
Linoelaidate	Generator
(9E,12E)-9,12-Octadecadienoate	HMDB
(9E,12E)-9,12-Octadecadienoic acid	HMDB
9,12-Octadecadienoic acid	HMDB
Linoleic acid	HMDB
Linoleic acid, (Z,Z)-isomer, 14C-labeled	HMDB
Linolelaidic acid	HMDB
cis,cis-9,12-Octadecadienoic acid	HMDB
Linoleic acid, (e,e)-isomer	HMDB
Linoleic acid, (Z,Z)-isomer	HMDB
Linoleic acid, ammonium salt, (Z,Z)-isomer	HMDB
Linoleic acid, potassium salt, (Z,Z)-isomer	HMDB
Linoelaidic acid, (e,Z)-isomer	HMDB
9 trans,12 trans Octadecadienoic acid	HMDB
Linoleic acid, sodium salt, (e,e)-isomer	HMDB
Linoleic acid, sodium salt, (Z,Z)-isomer	HMDB
Acid, 9,12-octadecadienoic	HMDB
trans,trans-9,12-Octadecadienoic acid	HMDB
Linoleic acid, (Z,e)-isomer	HMDB
9,12 Octadecadienoic acid	HMDB
Linoleic acid, calcium salt, (Z,Z)-isomer	HMDB
9-trans,12-trans-Octadecadienoic acid	HMDB
Linoleate	HMDB

Chemical Formula

C₁₈H₃₂O₂

Average Mass

280.4455 Da

Monoisotopic Mass

280.24023 Da

IUPAC Name

(9E,12E)-octadeca-9,12-dienoic acid

Traditional Name

linoelaidic acid

CAS Registry Number

Not Available

SMILES

CCCCC\C=C\C\C=C\CCCCCCCC(O)=O

InChI Identifier

InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6+,10-9+

InChI Key

OYHQOLUKZRVURQ-AVQMFFATSA-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
Abelmoschus esculentus	LOTUS Database	35616633
Ageratum conyzoides	LOTUS Database	35616633
Arnica montana	LOTUS Database	35616633
Celastrus hypoleucus	LOTUS Database	35616633
Frullania pycnantha	LOTUS Database	35616633
Ulva pertusa	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
Fatty acid
Unsaturated fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

omega-6 fatty acid (CHEBI:75108 )
octadecadienoic acid (CHEBI:75108 )
Unsaturated fatty acids (LMFA01030123 )

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	7.06	ALOGPS
logP	6.42	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	4.99	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	88.52 m³·mol⁻¹	ChemAxon
Polarizability	35.45 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

HMDB0006270

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB023868

KNApSAcK ID

Not Available

Chemspider ID

4445609

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

2217974

Wikipedia Link

Linoelaidic_acid

METLIN ID

Not Available

PubChem Compound

5282457

PDB ID

Not Available

ChEBI ID

75108

Good Scents ID

Not Available

References

General References

MacDonald HB: Conjugated linoleic acid and disease prevention: a review of current knowledge. J Am Coll Nutr. 2000 Apr;19(2 Suppl):111S-118S. doi: 10.1080/07315724.2000.10718082. [PubMed:10759137 ]
Ferguson MK, Tzeng E: Attenuation of histamine-induced lymphatic smooth muscle contractility by arachidonic acid. J Surg Res. 1991 Dec;51(6):500-5. doi: 10.1016/0022-4804(91)90172-i. [PubMed:1943087 ]
Tsai SJ, Liu WH, Yin MC: Trans fatty acids enhanced beta-amyloid induced oxidative stress in nerve growth factor differentiated PC12 cells. Neurochem Res. 2012 Apr;37(4):786-94. doi: 10.1007/s11064-011-0673-1. Epub 2011 Dec 24. [PubMed:22198657 ]
Iwata NG, Pham M, Rizzo NO, Cheng AM, Maloney E, Kim F: Trans fatty acids induce vascular inflammation and reduce vascular nitric oxide production in endothelial cells. PLoS One. 2011;6(12):e29600. doi: 10.1371/journal.pone.0029600. Epub 2011 Dec 28. [PubMed:22216328 ]
LOTUS database [Link]

Showing NP-Card for grape seed oils (NP0212357)

MOL for NP0212357 (grape seed oils)

3D MOL for NP0212357 (grape seed oils)

3D SDF for NP0212357 (grape seed oils)

3D-SDF for NP0212357 (grape seed oils)

PDB for NP0212357 (grape seed oils)

3D PDB for NP0212357 (grape seed oils)

SMILES for NP0212357 (grape seed oils)

INCHI for NP0212357 (grape seed oils)

Structure for NP0212357 (grape seed oils)

3D Structure for NP0212357 (grape seed oils)