NP-MRD: Showing NP-Card for (1r,3s)-1-[(benzoyloxy)methyl]-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl benzoate (NP0217712)

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Record Information

Version

2.0

Created at

2022-09-05 18:09:10 UTC

Updated at

2022-09-05 18:09:10 UTC

NP-MRD ID

NP0217712

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3s)-1-[(benzoyloxy)methyl]-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl benzoate

Description

(-)-Pipoxide belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. (1r,3s)-1-[(benzoyloxy)methyl]-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl benzoate is found in Kaempferia angustifolia, Uvaria dependens and Uvaria pandensis. (1r,3s)-1-[(benzoyloxy)methyl]-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl benzoate was first documented in 2022 (PMID: 35424688). Based on a literature review very few articles have been published on (-)-pipoxide.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052220092D          

 27 30  0  0  1  0            999 V2000
   -0.7612   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2382   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6197   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9987   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6487   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 10 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
M  END


  Mrv1652309052220092D          

 27 30  0  0  1  0            999 V2000
   -0.7612   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2382   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6197   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9987   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6487   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 10 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0217712

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1[C@@H](OC(=O)C2=CC=CC=C2)C=CC2O[C@]12COC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O6/c22-18-16(26-20(24)15-9-5-2-6-10-15)11-12-17-21(18,27-17)13-25-19(23)14-7-3-1-4-8-14/h1-12,16-18,22H,13H2/t16-,17?,18?,21-/m0/s1

> <INCHI_KEY>
BHNSEWKVMCNSGO-RJPLPAITSA-N

> <FORMULA>
C21H18O6

> <MOLECULAR_WEIGHT>
366.369

> <EXACT_MASS>
366.1103383

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.84082878104109

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S)-1-[(benzoyloxy)methyl]-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl benzoate

> <JCHEM_LOGP>
3.3918458766666664

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.803036702360345

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7597517463875834

> <JCHEM_POLAR_SURFACE_AREA>
85.36

> <JCHEM_REFRACTIVITY>
96.48440000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S)-1-[(benzoyloxy)methyl]-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  O   UNK     0      -1.421  -5.541   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.191  -4.207   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.421  -2.874   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.119  -2.874   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.889  -1.540   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.445  -0.770   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.889  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.223   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.556  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.556  -1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.890  -2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.224  -1.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.224  -0.000   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.558  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.891  -1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.225  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.225  -3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.891  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.558  -3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.223  -2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.223  -3.850   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.731  -4.207   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.501  -5.541   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.041  -5.541   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.811  -4.207   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.041  -2.874   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.501  -2.874   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   20                                             
CONECT    6    5    7                                                       
CONECT    7    6    5    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   20                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   10    5   21                                                  
CONECT   21   20                                                            
CONECT   22    2   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₁₈O₆

Average Mass

366.3690 Da

Monoisotopic Mass

366.11034 Da

IUPAC Name

(1R,3S)-1-[(benzoyloxy)methyl]-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl benzoate

Traditional Name

(1R,3S)-1-[(benzoyloxy)methyl]-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl benzoate

CAS Registry Number

Not Available

SMILES

OC1[C@@H](OC(=O)C2=CC=CC=C2)C=CC2O[C@]12COC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C21H18O6/c22-18-16(26-20(24)15-9-5-2-6-10-15)11-12-17-21(18,27-17)13-25-19(23)14-7-3-1-4-8-14/h1-12,16-18,22H,13H2/t16-,17?,18?,21-/m0/s1

InChI Key

BHNSEWKVMCNSGO-RJPLPAITSA-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
Kaempferia angustifolia	LOTUS Database	35616633
Uvaria dependens	LOTUS Database	35616633
Uvaria pandensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Benzoyl
Dicarboxylic acid or derivatives
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Oxacycle
Oxirane
Ether
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Alcohol
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	3.39	ChemAxon
pKa (Strongest Acidic)	12.8	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	85.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	96.48 m³·mol⁻¹	ChemAxon
Polarizability	36.84 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

10143326

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11969921

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Khan A, Randhawa AW, Balouch AR, Mukhtar N, Sayaf AM, Suleman M, Khan T, Ali S, Ali SS, Wang Y, Mohammad A, Wei DQ: Blocking key mutated hotspot residues in the RBD of the omicron variant (B.1.1.529) with medicinal compounds to disrupt the RBD-hACE2 complex using molecular screening and simulation approaches. RSC Adv. 2022 Mar 4;12(12):7318-7327. doi: 10.1039/d2ra00277a. eCollection 2022 Mar 1. [PubMed:35424688 ]
LOTUS database [Link]

Showing NP-Card for (1r,3s)-1-[(benzoyloxy)methyl]-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl benzoate (NP0217712)

MOL for NP0217712 ((1r,3s)-1-[(benzoyloxy)methyl]-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl benzoate)

3D MOL for NP0217712 ((1r,3s)-1-[(benzoyloxy)methyl]-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl benzoate)

3D SDF for NP0217712 ((1r,3s)-1-[(benzoyloxy)methyl]-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl benzoate)

3D-SDF for NP0217712 ((1r,3s)-1-[(benzoyloxy)methyl]-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl benzoate)

PDB for NP0217712 ((1r,3s)-1-[(benzoyloxy)methyl]-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl benzoate)

3D PDB for NP0217712 ((1r,3s)-1-[(benzoyloxy)methyl]-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl benzoate)

SMILES for NP0217712 ((1r,3s)-1-[(benzoyloxy)methyl]-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl benzoate)

INCHI for NP0217712 ((1r,3s)-1-[(benzoyloxy)methyl]-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl benzoate)

Structure for NP0217712 ((1r,3s)-1-[(benzoyloxy)methyl]-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl benzoate)

3D Structure for NP0217712 ((1r,3s)-1-[(benzoyloxy)methyl]-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl benzoate)