NP-MRD: Showing NP-Card for 5,6-epetre (NP0273431)

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Record Information

Version

2.0

Created at

2022-09-08 20:27:59 UTC

Updated at

2022-09-08 20:27:59 UTC

NP-MRD ID

NP0273431

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,6-epetre

Description

5,6-Epoxy-8,11,14-eicosatrienoic acid, also known as (+/-)5,6-epetre or 5,6-eet, belongs to the class of organic compounds known as epoxy fatty acids. These are fatty acids containing an oxirane ring as part of the aliphatic chain. 5,6-Epoxy-8,11,14-eicosatrienoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 5,6-Epoxy-8,11,14-eicosatrienoic acid can be converted into 5,6-dhet through its interaction with the enzyme epoxide hydratase 2. In humans, 5,6-epoxy-8,11,14-eicosatrienoic acid is involved in mefenamic acid action pathway. 5,6-epetre is found in Mus musculus. An EET obtained by formal epoxidation of the 5,6-double bond of arachidonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 55 55  0  0  0  0  0  0  0  0999 V2000
   -8.8989    0.8033   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1796    0.7442    0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1208   -0.3318    0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1723    0.0394   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0819   -1.0487   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1909   -0.6766   -1.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201   -0.4264   -1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2642   -0.5038    0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1917   -1.5255   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732   -1.2525    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5580    0.1150    0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5037    0.5006   -0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7492    0.8130   -0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3415    0.8257    1.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5041   -0.1154    1.2645 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2045   -1.4680    1.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0942   -0.8536    0.1197 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4933   -1.3287    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5483   -0.3208    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8655    0.6229   -0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9201    1.6060   -1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8181    1.8694   -0.7298 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2694    2.3790   -2.3495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1003   -0.2058   -0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3182    1.3718   -1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8922    1.3043   -0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6718    1.7017    1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9023    0.4622    1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5694   -0.4756    1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6123   -1.2899    0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6675    0.1735   -1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6986    0.9957    0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6231   -2.0027   -0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7128   -1.3035    0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6118   -0.5957   -2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2680   -0.1446   -2.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268   -0.8767    0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9159    0.4677    0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747   -2.5813   -0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8192   -2.0769    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2163    0.8674    0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1126    0.0379    1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980    0.5105   -1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3444    1.0751   -1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6898    0.8081    1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8391    1.8734    1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1046    0.1534    2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7054   -0.7169   -0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5989   -2.0590    1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7170   -2.0016   -0.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2807    0.3111    1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5055   -0.8788    0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8124    1.2014   -0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3024    0.0399   -1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3292    3.3875   -2.1416 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  2  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
 17 15  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  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  1
 17 48  1  6
 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 02231219252D          

 23 23  0  0  0  0            999 V2000
   17.1745   -3.0530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1594   -4.1800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4448   -2.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5870   -3.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7620   -3.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3016   -4.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0476   -4.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0161   -3.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3332   -3.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7304   -4.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6187   -4.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4448   -3.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6187   -5.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9041   -5.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7620   -7.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4766   -7.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0476   -7.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1910   -7.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9041   -6.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6187   -6.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3332   -7.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6187   -7.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1910   -8.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0273431

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C/C\C=C/C\C=C/CC1OC1CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-

> <INCHI_KEY>
VBQNSZQZRAGRIX-QNEBEIHSSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.4663

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.132486164325414

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trien-1-yl]oxiran-2-yl}butanoic acid

> <ALOGPS_LOGP>
6.25

> <JCHEM_LOGP>
5.649173906

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.460852069848037

> <JCHEM_PKA_STRONGEST_BASIC>
-4.204827269090037

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
98.3583

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.25e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5(6)epoxyeicosatrienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      32.059  -5.699   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      39.497  -7.803   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      38.164  -5.493   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      32.829  -7.033   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      31.289  -7.033   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      34.163  -7.803   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.956  -7.803   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      35.497  -7.033   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.622  -7.033   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      36.830  -7.803   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      27.288  -7.803   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      38.164  -7.033   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.288  -9.343   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.954 -10.113   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.289 -14.733   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.623 -13.963   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.956 -13.963   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      33.957 -14.733   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.954 -11.653   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      27.288 -12.423   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.622 -14.733   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      27.288 -13.963   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      33.957 -16.273   0.000  0.00  0.00           C+0
CONECT    1    4    5                                                       
CONECT    2   12                                                            
CONECT    3   12                                                            
CONECT    4    1    5    6                                                  
CONECT    5    1    4    7                                                  
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12    2    3   10                                                  
CONECT   13   11   14                                                       
CONECT   14   13   19                                                       
CONECT   15   16   17                                                       
CONECT   16   15   18                                                       
CONECT   17   15   21                                                       
CONECT   18   16   23                                                       
CONECT   19   14   20                                                       
CONECT   20   19   22                                                       
CONECT   21   17   22                                                       
CONECT   22   20   21                                                       
CONECT   23   18                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

View in JSmol

Synonyms

Value	Source
(+/-)5,6-epetre	ChEBI
(8Z,11Z,14Z)-5,6-Epoxyeicosa-8,11,14-trienoic acid	ChEBI
(8Z,11Z,14Z)-5,6-Epoxyicosa-8,11,14-trienoic acid	ChEBI
5,6-EpETrE	ChEBI
5,6-Epoxy-8,11,14-icosatrienoic acid	ChEBI
5,6-Epoxy-8Z,11Z,14Z-eicosatrienoic acid	ChEBI
5,6-Epoxy-8Z,11Z,14Z-icosatrienoic acid	ChEBI
(8Z,11Z,14Z)-5,6-Epoxyeicosa-8,11,14-trienoate	Generator
(8Z,11Z,14Z)-5,6-Epoxyicosa-8,11,14-trienoate	Generator
5,6-Epoxy-8,11,14-icosatrienoate	Generator
5,6-Epoxy-8Z,11Z,14Z-eicosatrienoate	Generator
5,6-Epoxy-8Z,11Z,14Z-icosatrienoate	Generator
5,6-Epoxy-8,11,14-eicosatrienoate	Generator
5,6-Eet	HMDB
5(6)-Oxido-8,11,14-eicosatrienoic acid	HMDB
5(6)-Oxidoeicosatrienoic acid	HMDB
5(6)Epoxyeicosatrienoic acid	HMDB
5,6-Epoxy-8,11,14-eicosatrienoic acid, (2alpha,3alpha(2Z,5Z,8Z))-isomer	HMDB

Chemical Formula

C₂₀H₃₂O₃

Average Mass

320.4663 Da

Monoisotopic Mass

320.23514 Da

IUPAC Name

4-{3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trien-1-yl]oxiran-2-yl}butanoic acid

Traditional Name

5(6)epoxyeicosatrienoic acid

CAS Registry Number

Not Available

SMILES

CCCCC\C=C/C\C=C/C\C=C/CC1OC1CCCC(O)=O

InChI Identifier

InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-

InChI Key

VBQNSZQZRAGRIX-QNEBEIHSSA-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
Mus musculus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as epoxy fatty acids. These are fatty acids containing an oxirane ring as part of the aliphatic chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Epoxy fatty acids

Alternative Parents

Substituents

Epoxy fatty acid
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

EET (CHEBI:34450 )
Hydroxy/hydroperoxyeicosatrienoic acids (C14768 )
Epoxyeicosatrienoic acids (LMFA03080002 )

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	6.25	ALOGPS
logP	5.65	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	4.46	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	14	ChemAxon
Refractivity	98.36 m³·mol⁻¹	ChemAxon
Polarizability	39.13 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

HMDB0002190

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB022895

KNApSAcK ID

Not Available

Chemspider ID

4446323

KEGG Compound ID

C14768

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5283202

PDB ID

Not Available

ChEBI ID

34450

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5,6-epetre (NP0273431)

MOL for NP0273431 (5,6-epetre)

3D MOL for NP0273431 (5,6-epetre)

3D SDF for NP0273431 (5,6-epetre)

3D-SDF for NP0273431 (5,6-epetre)

PDB for NP0273431 (5,6-epetre)

3D PDB for NP0273431 (5,6-epetre)

SMILES for NP0273431 (5,6-epetre)

INCHI for NP0273431 (5,6-epetre)

Structure for NP0273431 (5,6-epetre)

3D Structure for NP0273431 (5,6-epetre)