NP-MRD: Showing NP-Card for 10-[(2s,3r)-3-[(2z)-oct-2-en-1-yl]oxiran-2-yl]decanoic acid (NP0166046)

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Record Information

Version

2.0

Created at

2022-09-03 01:20:43 UTC

Updated at

2022-09-03 01:20:43 UTC

NP-MRD ID

NP0166046

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-[(2s,3r)-3-[(2z)-oct-2-en-1-yl]oxiran-2-yl]decanoic acid

Description

10-[(2S,3R)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl]decanoic acid belongs to the class of organic compounds known as hepoxilins. These are eicosanoids containing an oxirane group attached to the fatty acyl chain. 10-[(2s,3r)-3-[(2z)-oct-2-en-1-yl]oxiran-2-yl]decanoic acid is found in Galeopsis bifida. Based on a literature review very few articles have been published on 10-[(2S,3R)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl]decanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 59 59  0  0  0  0  0  0  0  0999 V2000
   -8.5500   -0.6100    0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3234   -0.5642    1.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5188    0.6598    1.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0824    0.6344    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2160   -0.5994   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7828   -0.6347   -1.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5361   -0.6234   -1.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070   -0.5742   -1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6048    0.6758   -1.2777 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4877    1.0158   -0.5516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014    0.6117   -1.8881 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6186   -0.5454   -1.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1004   -1.1052   -0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075   -0.1855    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516    0.2651   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711    1.1929    0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4239    0.5398    1.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2629   -0.6786    1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919   -0.3298    0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3752    0.6661    1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5564    0.9499    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4185    1.7554    0.7306 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7246    0.3481   -0.9091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6624    0.3457    0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4601   -0.7905    1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4572   -1.4858    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7768   -1.5066    1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6724   -0.4304    2.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1429    1.5437    1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6225    0.7565    2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9241    0.6075   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5017    1.5453   -0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8566   -1.4983   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4398   -0.5792    0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6078   -0.6736   -2.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3049   -0.6514   -3.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7176   -1.4383   -1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6206   -0.7317    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333    1.5878   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0556    1.4302   -2.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4909   -0.3062   -2.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770   -1.3684   -2.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2515   -1.4970   -0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595   -1.9957   -0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2872   -0.8107    1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181    0.6760    0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7392   -0.6008   -0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135    0.7900   -1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425    1.5436   -0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3585    2.1039    0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685    0.2593    2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368    1.2711    2.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6314   -1.4133    0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5926   -1.0515    2.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -1.2706    0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2507    0.0337   -0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6822    0.3103    2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8622    1.6384    1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1084    0.7929   -1.7280 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  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 20  1  0
 20 21  1  0
 21 23  1  0
 21 22  2  0
 11  9  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
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  6
 11 40  1  6
 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
 19 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 23 59  1  0
M  END


  Mrv1652309032203202D          

 23 23  0  0  1  0            999 V2000
   -3.2704   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.5395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2539    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.2539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  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
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0166046

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C/C[C@H]1O[C@H]1CCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H36O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h9,12,18-19H,2-8,10-11,13-17H2,1H3,(H,21,22)/b12-9-/t18-,19+/m1/s1

> <INCHI_KEY>
DTMJFRNHKXMKBD-HPAYKRKXSA-N

> <FORMULA>
C20H36O3

> <MOLECULAR_WEIGHT>
324.505

> <EXACT_MASS>
324.266445019

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
40.81441794988561

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-[(2S,3R)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl]decanoic acid

> <ALOGPS_LOGP>
7.16

> <JCHEM_LOGP>
6.373017219333333

> <ALOGPS_LOGS>
-6.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9520196555312115

> <JCHEM_PKA_STRONGEST_BASIC>
-4.204825765323543

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
96.12509999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-[(2S,3R)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl]decanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.105  -6.366   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.771  -5.596   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.771  -4.056   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.437  -3.286   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.437  -1.746   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.104  -0.976   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.104   0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.437   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.437   2.874   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.207   4.207   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.667   4.207   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   4.977   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.000   4.207   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   4.977   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   4.207   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   4.977   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   4.207   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   4.977   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   4.207   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336   4.977   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669   4.207   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.003   4.977   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      10.669   2.667   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    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   11                                                       
CONECT   11   10    9   12                                                  
CONECT   12   11   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   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

View in JSmol

Synonyms

Value	Source
10-[(2S,3R)-3-[(2Z)-Oct-2-en-1-yl]oxiran-2-yl]decanoate	Generator

Chemical Formula

C₂₀H₃₆O₃

Average Mass

324.5050 Da

Monoisotopic Mass

324.26645 Da

IUPAC Name

10-[(2S,3R)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl]decanoic acid

Traditional Name

10-[(2S,3R)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl]decanoic acid

CAS Registry Number

Not Available

SMILES

CCCCC\C=C/C[C@H]1O[C@H]1CCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C20H36O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h9,12,18-19H,2-8,10-11,13-17H2,1H3,(H,21,22)/b12-9-/t18-,19+/m1/s1

InChI Key

DTMJFRNHKXMKBD-HPAYKRKXSA-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
Galeopsis bifida	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hepoxilins. These are eicosanoids containing an oxirane group attached to the fatty acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Hepoxilins

Alternative Parents

Substituents

Hepoxilin
Medium-chain fatty acid
Epoxy fatty acid
Heterocyclic 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

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	7.16	ALOGPS
logP	6.37	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	4.95	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	16	ChemAxon
Refractivity	96.13 m³·mol⁻¹	ChemAxon
Polarizability	40.81 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

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

162876973

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10-[(2s,3r)-3-[(2z)-oct-2-en-1-yl]oxiran-2-yl]decanoic acid (NP0166046)

MOL for NP0166046 (10-[(2s,3r)-3-[(2z)-oct-2-en-1-yl]oxiran-2-yl]decanoic acid)

3D MOL for NP0166046 (10-[(2s,3r)-3-[(2z)-oct-2-en-1-yl]oxiran-2-yl]decanoic acid)

3D SDF for NP0166046 (10-[(2s,3r)-3-[(2z)-oct-2-en-1-yl]oxiran-2-yl]decanoic acid)

3D-SDF for NP0166046 (10-[(2s,3r)-3-[(2z)-oct-2-en-1-yl]oxiran-2-yl]decanoic acid)

PDB for NP0166046 (10-[(2s,3r)-3-[(2z)-oct-2-en-1-yl]oxiran-2-yl]decanoic acid)

3D PDB for NP0166046 (10-[(2s,3r)-3-[(2z)-oct-2-en-1-yl]oxiran-2-yl]decanoic acid)

SMILES for NP0166046 (10-[(2s,3r)-3-[(2z)-oct-2-en-1-yl]oxiran-2-yl]decanoic acid)

INCHI for NP0166046 (10-[(2s,3r)-3-[(2z)-oct-2-en-1-yl]oxiran-2-yl]decanoic acid)

Structure for NP0166046 (10-[(2s,3r)-3-[(2z)-oct-2-en-1-yl]oxiran-2-yl]decanoic acid)

3D Structure for NP0166046 (10-[(2s,3r)-3-[(2z)-oct-2-en-1-yl]oxiran-2-yl]decanoic acid)