NP-MRD: Showing NP-Card for 1-[(2r,3r,3ar,6s,7r,7as)-2,6,7-trihydroxy-3,6-dimethyl-hexahydro-1-benzofuran-2-yl]-3-methylbutan-1-one (NP0184296)

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Record Information

Version

2.0

Created at

2022-09-03 23:23:23 UTC

Updated at

2022-09-03 23:23:23 UTC

NP-MRD ID

NP0184296

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[(2r,3r,3ar,6s,7r,7as)-2,6,7-trihydroxy-3,6-dimethyl-hexahydro-1-benzofuran-2-yl]-3-methylbutan-1-one

Description

1-[(2R,3R,3aR,6S,7R,7aS)-2,6,7-trihydroxy-3,6-dimethyl-octahydro-1-benzofuran-2-yl]-3-methylbutan-1-one belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. 1-[(2r,3r,3ar,6s,7r,7as)-2,6,7-trihydroxy-3,6-dimethyl-hexahydro-1-benzofuran-2-yl]-3-methylbutan-1-one is found in Pleurotus eryngii. Based on a literature review very few articles have been published on 1-[(2R,3R,3aR,6S,7R,7aS)-2,6,7-trihydroxy-3,6-dimethyl-octahydro-1-benzofuran-2-yl]-3-methylbutan-1-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 46 47  0  0  0  0  0  0  0  0999 V2000
    4.1646    1.0894    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3470   -0.2640   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4425   -0.9891    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -1.1250   -0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340   -0.5118   -1.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0509   -0.1745   -2.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945   -0.3446   -0.3571 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8035   -0.6769    0.9655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678   -1.1464   -0.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3717   -0.7646    0.0327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2756    0.7113    0.2130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3787    1.4881   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7526    1.0321   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7070   -0.3815    0.5181 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0500   -1.0014    0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954   -0.2884    1.7764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7529   -1.1468   -0.3867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9733   -2.5142   -0.3346 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481    1.0166   -0.4999 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7992    2.1270    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8997    1.8736   -0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1732    1.3910    0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4887    1.0097    0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937   -0.1523   -1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9251   -1.7638   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2016   -0.2424    0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0279   -1.4273    1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -1.4448    0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3825   -2.0808   -1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643   -1.6484    1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491   -1.2455    1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1576    1.0446    1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735    2.5431   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068    1.5081   -1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4458    1.0585   -0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2165    1.6668    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7087   -0.7759   -0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4977   -0.6109    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9399   -2.0880    0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3542    0.5276    2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9492   -0.8192   -1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143   -2.9334   -1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1415    1.2427   -1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007    2.9672    0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1912    1.7844    1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5659    2.4800   -0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  1
  7  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
 14 16  1  1
 14 17  1  0
 17 18  1  0
 11 19  1  0
 19 20  1  0
 19  7  1  0
 17 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  8 30  1  0
 10 31  1  1
 11 32  1  1
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  6
 18 42  1  0
 19 43  1  6
 20 44  1  0
 20 45  1  0
 20 46  1  0
M  END


  Mrv1652309042201232D          

 20 21  0  0  1  0            999 V2000
   -1.5116   -3.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6831   -2.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677   -2.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700   -2.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261   -0.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2415   -0.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8825   -0.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522   -1.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  5  1  1  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 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  1  0  0  0
 14 16  1  6  0  0  0
 14 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  6  0  0  0
 11 19  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0184296

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(=O)[C@]1(O)O[C@H]2[C@H](CC[C@](C)(O)[C@@H]2O)[C@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O5/c1-8(2)7-11(16)15(19)9(3)10-5-6-14(4,18)13(17)12(10)20-15/h8-10,12-13,17-19H,5-7H2,1-4H3/t9-,10-,12+,13-,14+,15-/m1/s1

> <INCHI_KEY>
KKKOATVJCSRUJL-MDUHGFIHSA-N

> <FORMULA>
C15H26O5

> <MOLECULAR_WEIGHT>
286.368

> <EXACT_MASS>
286.178023937

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
30.72485018870329

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2R,3R,3aR,6S,7R,7aS)-2,6,7-trihydroxy-3,6-dimethyl-octahydro-1-benzofuran-2-yl]-3-methylbutan-1-one

> <JCHEM_LOGP>
1.610845360666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.018830312365772

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.14449569509026

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2438969168333687

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
73.3546

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,3R,3aR,6S,7R,7aS)-2,6,7-trihydroxy-3,6-dimethyl-hexahydro-1-benzofuran-2-yl]-3-methylbutan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.822  -6.376   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.142  -4.870   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.606  -4.394   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.997  -3.840   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.318  -2.333   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.782  -1.857   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.318  -0.272   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.268  -2.549   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.381  -1.805   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.391  -3.520   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.530  -4.383   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9   19                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   10   18                                                  
CONECT   18   17                                                            
CONECT   19   11    7   20                                                  
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₆O₅

Average Mass

286.3680 Da

Monoisotopic Mass

286.17802 Da

IUPAC Name

1-[(2R,3R,3aR,6S,7R,7aS)-2,6,7-trihydroxy-3,6-dimethyl-octahydro-1-benzofuran-2-yl]-3-methylbutan-1-one

Traditional Name

1-[(2R,3R,3aR,6S,7R,7aS)-2,6,7-trihydroxy-3,6-dimethyl-hexahydro-1-benzofuran-2-yl]-3-methylbutan-1-one

CAS Registry Number

Not Available

SMILES

CC(C)CC(=O)[C@]1(O)O[C@H]2[C@H](CC[C@](C)(O)[C@@H]2O)[C@H]1C

InChI Identifier

InChI=1S/C15H26O5/c1-8(2)7-11(16)15(19)9(3)10-5-6-14(4,18)13(17)12(10)20-15/h8-10,12-13,17-19H,5-7H2,1-4H3/t9-,10-,12+,13-,14+,15-/m1/s1

InChI Key

KKKOATVJCSRUJL-MDUHGFIHSA-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
Pleurotus eryngii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Not Available

Direct Parent

Benzofurans

Alternative Parents

Substituents

Benzofuran
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Alpha-hydroxy ketone
Secondary alcohol
Ketone
Hemiacetal
1,2-diol
Oxacycle
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	1.61	ChemAxon
pKa (Strongest Acidic)	10.14	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	73.35 m³·mol⁻¹	ChemAxon
Polarizability	30.72 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

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DrugBank ID

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

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Chemspider ID

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KEGG Compound ID

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

146684382

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for 1-[(2r,3r,3ar,6s,7r,7as)-2,6,7-trihydroxy-3,6-dimethyl-hexahydro-1-benzofuran-2-yl]-3-methylbutan-1-one (NP0184296)

MOL for NP0184296 (1-[(2r,3r,3ar,6s,7r,7as)-2,6,7-trihydroxy-3,6-dimethyl-hexahydro-1-benzofuran-2-yl]-3-methylbutan-1-one)

3D MOL for NP0184296 (1-[(2r,3r,3ar,6s,7r,7as)-2,6,7-trihydroxy-3,6-dimethyl-hexahydro-1-benzofuran-2-yl]-3-methylbutan-1-one)

3D SDF for NP0184296 (1-[(2r,3r,3ar,6s,7r,7as)-2,6,7-trihydroxy-3,6-dimethyl-hexahydro-1-benzofuran-2-yl]-3-methylbutan-1-one)

3D-SDF for NP0184296 (1-[(2r,3r,3ar,6s,7r,7as)-2,6,7-trihydroxy-3,6-dimethyl-hexahydro-1-benzofuran-2-yl]-3-methylbutan-1-one)

PDB for NP0184296 (1-[(2r,3r,3ar,6s,7r,7as)-2,6,7-trihydroxy-3,6-dimethyl-hexahydro-1-benzofuran-2-yl]-3-methylbutan-1-one)

3D PDB for NP0184296 (1-[(2r,3r,3ar,6s,7r,7as)-2,6,7-trihydroxy-3,6-dimethyl-hexahydro-1-benzofuran-2-yl]-3-methylbutan-1-one)

SMILES for NP0184296 (1-[(2r,3r,3ar,6s,7r,7as)-2,6,7-trihydroxy-3,6-dimethyl-hexahydro-1-benzofuran-2-yl]-3-methylbutan-1-one)

INCHI for NP0184296 (1-[(2r,3r,3ar,6s,7r,7as)-2,6,7-trihydroxy-3,6-dimethyl-hexahydro-1-benzofuran-2-yl]-3-methylbutan-1-one)

Structure for NP0184296 (1-[(2r,3r,3ar,6s,7r,7as)-2,6,7-trihydroxy-3,6-dimethyl-hexahydro-1-benzofuran-2-yl]-3-methylbutan-1-one)

3D Structure for NP0184296 (1-[(2r,3r,3ar,6s,7r,7as)-2,6,7-trihydroxy-3,6-dimethyl-hexahydro-1-benzofuran-2-yl]-3-methylbutan-1-one)