NP-MRD: Showing NP-Card for 9r,10s-epoxy-stearic acid (NP0210756)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 08:42:45 UTC

Updated at

2022-09-05 08:42:45 UTC

NP-MRD ID

NP0210756

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9r,10s-epoxy-stearic acid

Description

9,10-Epoxyoctadecanoic acid, also known as 9,10-epoxystearate or 8-(3-octyloxiran-2-yl)octanoate, 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. 9,10-Epoxyoctadecanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 9,10-Epoxyoctadecanoic acid is an epoxy fatty acid. Outside of the human body, 9,10-epoxyoctadecanoic acid has been detected, but not quantified in, several different foods, such as celery stalks, hedge mustards, roselles, brussel sprouts, and pepper (spice). 9r,10s-epoxy-stearic acid is found in Jodina rhombifolia and Shorea robusta. 9r,10s-epoxy-stearic acid was first documented in 1995 (PMID: 8520208). This could make 9,10-epoxyoctadecanoic acid a potential biomarker for the consumption of these foods (PMID: 19120447) (PMID: 12505783).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 55 55  0  0  0  0  0  0  0  0999 V2000
   -5.4709   -2.8662    1.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1196   -1.5069    1.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6492   -1.6444   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3018   -0.2187   -0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8436   -0.3800   -2.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686    0.7810   -2.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045    1.5699   -2.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1769    2.2453   -1.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8814    3.0476   -1.2900 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4662    3.8001   -0.2120 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845    2.5782   -0.3275 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5473    2.4923   -0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6254    2.0230    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3226    0.6444    0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3719    0.1906    1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7121    0.1531    0.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7557   -0.3356    1.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4668   -1.7075    2.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4338   -2.7127    1.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4133   -2.8055    0.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5123   -3.5278    0.9838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7634   -3.1567    2.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5150   -2.8031    2.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4604   -3.6074    1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9941   -0.8200    1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3475   -1.0630    1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4737   -2.0806   -0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7371   -2.2516   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6378    0.2321    0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3027    0.3134   -0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9354   -1.0892   -2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5979   -1.0371   -2.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3208    0.4372   -3.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3416    1.5098   -3.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3191    1.0339   -2.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2164    2.4315   -3.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0320    2.8676   -0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9821    1.4124   -0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6372    3.4487   -2.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0961    1.8790    0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043    1.7468   -1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713    3.4471   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5530    1.9176   -0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8770    2.7385    0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335    0.5901    1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2191   -0.0904   -0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875   -0.8271    1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3866    0.9263    2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6811   -0.5041   -0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9945    1.1947    0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7973    0.3848    2.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7532   -0.2949    1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3019   -1.9874    3.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5451   -1.7889    2.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1420   -3.2770    0.2107 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  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 19  1  0
 19 21  1  0
 19 20  2  0
 11  9  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  6
 11 40  1  1
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 21 55  1  0
M  END

  Mrv0541 04111415162D          

 21 21  0  0  0  0            999 V2000
    4.5375   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -0.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0783   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7927   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5072   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2217   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9362   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6506   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3651   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0796   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7940   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0210756

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC1OC1CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)

> <INCHI_KEY>
IMYZYCNQZDBZBQ-UHFFFAOYSA-N

> <FORMULA>
C18H34O3

> <MOLECULAR_WEIGHT>
298.4608

> <EXACT_MASS>
298.250794954

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.6164540023468

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-(3-octyloxiran-2-yl)octanoic acid

> <ALOGPS_LOGP>
6.55

> <JCHEM_LOGP>
5.845801546

> <ALOGPS_LOGS>
-5.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.615325352103512

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2025601909528545

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
85.8065

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.06e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9R,10S-epoxy-stearic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-APR-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-APR-14         0                                  
HETATM    1  C   UNK     0       8.470  -2.461   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.136  -3.231   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       8.470  -0.921   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       9.804  -3.231   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.137  -2.461   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.471  -3.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.805  -2.461   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.138  -3.231   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.472  -2.461   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.806  -3.231   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.139  -2.461   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      19.909  -1.127   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      20.679  -2.461   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.013  -3.231   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.347  -2.461   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.681  -3.231   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.014  -2.461   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      27.348  -3.231   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.682  -2.461   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.015  -3.231   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      31.349  -2.461   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11   13                                                       
CONECT   13   11   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   21                                                       
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

View in JSmol

Synonyms

Value	Source
9,10-Epoxystearic acid	ChEBI
9,10-Epoxystearate	Generator
9,10-Epoxyoctadecanoate	Generator
8-(3-Octyloxiran-2-yl)octanoic acid	HMDB
8-(3-Octyloxiran-2-yl)octanoate	HMDB
9,10-Epoxystearic acid, potassium salt	HMDB
cis-9,10-Epoxystearic acid	HMDB
9,10-Epoxystearic acid, (trans)-isomer	HMDB
9,10-Epoxystearic acid, 14C-acid	HMDB
9,10-Epoxystearic acid, ammonium salt	HMDB
9,10-Epoxystearic acid, (cis)-isomer	HMDB
9,10-Epoxystearic acid, sodium salt	HMDB
9,10-Epoxyoctadecanoic acid	ChEBI, MeSH

Chemical Formula

C₁₈H₃₄O₃

Average Mass

298.4608 Da

Monoisotopic Mass

298.25079 Da

IUPAC Name

8-(3-octyloxiran-2-yl)octanoic acid

Traditional Name

9R,10S-epoxy-stearic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCC1OC1CCCCCCCC(O)=O

InChI Identifier

InChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)

InChI Key

IMYZYCNQZDBZBQ-UHFFFAOYSA-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
Jodina rhombifolia	LOTUS Database	35616633
Shorea robusta	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
Medium-chain fatty acid
Epoxy fatty acid
Heterocyclic fatty acid
Fatty acid
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

long-chain fatty acid (CHEBI:85661 )
epoxy fatty acid (CHEBI:85661 )

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	6.55	ALOGPS
logP	5.85	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.83 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	85.81 m³·mol⁻¹	ChemAxon
Polarizability	38.62 Å³	ChemAxon
Number of Rings	1	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

HMDB0061650

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB030637

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C19418

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15868

PDB ID

Not Available

ChEBI ID

85661

Good Scents ID

Not Available

References

General References

Sauveplane V, Kandel S, Kastner PE, Ehlting J, Compagnon V, Werck-Reichhart D, Pinot F: Arabidopsis thaliana CYP77A4 is the first cytochrome P450 able to catalyze the epoxidation of free fatty acids in plants. FEBS J. 2009 Feb;276(3):719-35. doi: 10.1111/j.1742-4658.2008.06819.x. Epub 2008 Dec 19. [PubMed:19120447 ]
Ulsaker GA, Teien G: Identification of 9,10-epoxyoctadecanoic acid in human urine using gas chromatography-mass spectrometry. Biomed Chromatogr. 1995 Jul-Aug;9(4):183-7. doi: 10.1002/bmc.1130090407. [PubMed:8520208 ]
Tsikas D, Sawa M, Brunner G, Gutzki FM, Meyer HH, Frolich JC: Gas chromatography-mass spectrometry of cis-9,10-epoxyoctadecanoic acid (cis-EODA). I. Direct evidence for cis-EODA formation from oleic acid oxidation by liver microsomes and isolated hepatocytes. J Chromatogr B Analyt Technol Biomed Life Sci. 2003 Feb 5;784(2):351-65. doi: 10.1016/s1570-0232(02)00821-8. [PubMed:12505783 ]
LOTUS database [Link]

Showing NP-Card for 9r,10s-epoxy-stearic acid (NP0210756)

MOL for NP0210756 (9r,10s-epoxy-stearic acid)

3D MOL for NP0210756 (9r,10s-epoxy-stearic acid)

3D SDF for NP0210756 (9r,10s-epoxy-stearic acid)

3D-SDF for NP0210756 (9r,10s-epoxy-stearic acid)

PDB for NP0210756 (9r,10s-epoxy-stearic acid)

3D PDB for NP0210756 (9r,10s-epoxy-stearic acid)

SMILES for NP0210756 (9r,10s-epoxy-stearic acid)

INCHI for NP0210756 (9r,10s-epoxy-stearic acid)

Structure for NP0210756 (9r,10s-epoxy-stearic acid)

3D Structure for NP0210756 (9r,10s-epoxy-stearic acid)