NP-MRD: Showing NP-Card for (3r)-6,8-dihydroxy-3-{[(2s,5r,6s)-5-hydroxy-6-methyloxan-2-yl]methyl}-3,4-dihydro-2-benzopyran-1-one (NP0314596)

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Record Information

Version

2.0

Created at

2022-09-11 12:46:34 UTC

Updated at

2022-09-11 12:46:34 UTC

NP-MRD ID

NP0314596

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r)-6,8-dihydroxy-3-{[(2s,5r,6s)-5-hydroxy-6-methyloxan-2-yl]methyl}-3,4-dihydro-2-benzopyran-1-one

Description

(3R)-6,8-dihydroxy-3-{[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]methyl}-3,4-dihydro-1H-2-benzopyran-1-one belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups. Based on a literature review very few articles have been published on (3R)-6,8-dihydroxy-3-{[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]methyl}-3,4-dihydro-1H-2-benzopyran-1-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
   -5.2067   -1.0837   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8635   -0.5724   -0.5128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9069   -1.2710    0.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5916   -0.8731   -0.0729 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9320   -0.3495    1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4743    0.0836    0.9570 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3687   -1.0186    0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7463   -0.5242    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7790   -1.4549    0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905   -1.0403    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1649   -1.9176    0.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3273    0.3087    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3126    1.2394    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5560    2.5905   -0.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118    0.8158    0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9245    1.7955    0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1860    3.0268   -0.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446    1.2829    0.2461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5386    0.0861   -1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3901    1.3214   -0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6790    0.8840   -0.2882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7109    1.6671   -0.7881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3202   -2.1074   -0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0499   -0.4878   -0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1650   -1.2184    1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7762   -0.8344   -1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946   -1.8262   -0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794    0.5268    1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268   -1.1645    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8851    0.3059    2.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271   -1.3886   -0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3317   -1.8573    1.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844   -2.5178    0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5037   -2.3143   -0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3623    0.6423    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5133    2.9469   -0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891    0.3531   -1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858   -0.4193   -2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8661    2.0965   -0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6712    1.7066   -1.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6733    1.0615    0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5772    1.4999   -0.3795 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  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
  4 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21  2  1  0
 18  6  1  0
 15  8  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  6
  4 27  1  6
  5 28  1  0
  5 29  1  0
  6 30  1  1
  7 31  1  0
  7 32  1  0
  9 33  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 19 37  1  0
 19 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  1
 22 42  1  0
M  END


  Mrv1652309112214462D          

 22 24  0  0  1  0            999 V2000
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  1  0  0  0
  6  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  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  6 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0314596

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@H](C[C@H]2CC3=CC(O)=CC(O)=C3C(=O)O2)CC[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H20O6/c1-8-13(18)3-2-11(21-8)7-12-5-9-4-10(17)6-14(19)15(9)16(20)22-12/h4,6,8,11-13,17-19H,2-3,5,7H2,1H3/t8-,11-,12+,13+/m0/s1

> <INCHI_KEY>
IEOXNDOOKTVJRQ-HWNAMQAFSA-N

> <FORMULA>
C16H20O6

> <MOLECULAR_WEIGHT>
308.33

> <EXACT_MASS>
308.125988364

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
31.48004883428183

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-6,8-dihydroxy-3-{[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]methyl}-3,4-dihydro-1H-2-benzopyran-1-one

> <JCHEM_LOGP>
2.1840365630000003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.357956002243078

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.509580830487277

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1466517985083744

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
78.5263

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-6,8-dihydroxy-3-{[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]methyl}-3,4-dihydro-2-benzopyran-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   19                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   18                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    8   16                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    6                                                       
CONECT   19    4   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20    2   22                                                  
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₂₀O₆

Average Mass

308.3300 Da

Monoisotopic Mass

308.12599 Da

IUPAC Name

(3R)-6,8-dihydroxy-3-{[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]methyl}-3,4-dihydro-1H-2-benzopyran-1-one

Traditional Name

(3R)-6,8-dihydroxy-3-{[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]methyl}-3,4-dihydro-2-benzopyran-1-one

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@H](C[C@H]2CC3=CC(O)=CC(O)=C3C(=O)O2)CC[C@H]1O

InChI Identifier

InChI=1S/C16H20O6/c1-8-13(18)3-2-11(21-8)7-12-5-9-4-10(17)6-14(19)15(9)16(20)22-12/h4,6,8,11-13,17-19H,2-3,5,7H2,1H3/t8-,11-,12+,13+/m0/s1

InChI Key

IEOXNDOOKTVJRQ-HWNAMQAFSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hydroxybenzoic acid derivatives

Alternative Parents

Substituents

Dihydroxybenzoic acid
2-benzopyran
Isochromane
Benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Oxane
Vinylogous acid
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
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	2.18	ChemAxon
pKa (Strongest Acidic)	8.51	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	78.53 m³·mol⁻¹	ChemAxon
Polarizability	31.48 Å³	ChemAxon
Number of Rings	3	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

Not Available

DrugBank ID

Not Available

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

163185439

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 (3r)-6,8-dihydroxy-3-{[(2s,5r,6s)-5-hydroxy-6-methyloxan-2-yl]methyl}-3,4-dihydro-2-benzopyran-1-one (NP0314596)

MOL for NP0314596 ((3r)-6,8-dihydroxy-3-{[(2s,5r,6s)-5-hydroxy-6-methyloxan-2-yl]methyl}-3,4-dihydro-2-benzopyran-1-one)

3D MOL for NP0314596 ((3r)-6,8-dihydroxy-3-{[(2s,5r,6s)-5-hydroxy-6-methyloxan-2-yl]methyl}-3,4-dihydro-2-benzopyran-1-one)

3D SDF for NP0314596 ((3r)-6,8-dihydroxy-3-{[(2s,5r,6s)-5-hydroxy-6-methyloxan-2-yl]methyl}-3,4-dihydro-2-benzopyran-1-one)

3D-SDF for NP0314596 ((3r)-6,8-dihydroxy-3-{[(2s,5r,6s)-5-hydroxy-6-methyloxan-2-yl]methyl}-3,4-dihydro-2-benzopyran-1-one)

PDB for NP0314596 ((3r)-6,8-dihydroxy-3-{[(2s,5r,6s)-5-hydroxy-6-methyloxan-2-yl]methyl}-3,4-dihydro-2-benzopyran-1-one)

3D PDB for NP0314596 ((3r)-6,8-dihydroxy-3-{[(2s,5r,6s)-5-hydroxy-6-methyloxan-2-yl]methyl}-3,4-dihydro-2-benzopyran-1-one)

SMILES for NP0314596 ((3r)-6,8-dihydroxy-3-{[(2s,5r,6s)-5-hydroxy-6-methyloxan-2-yl]methyl}-3,4-dihydro-2-benzopyran-1-one)

INCHI for NP0314596 ((3r)-6,8-dihydroxy-3-{[(2s,5r,6s)-5-hydroxy-6-methyloxan-2-yl]methyl}-3,4-dihydro-2-benzopyran-1-one)

Structure for NP0314596 ((3r)-6,8-dihydroxy-3-{[(2s,5r,6s)-5-hydroxy-6-methyloxan-2-yl]methyl}-3,4-dihydro-2-benzopyran-1-one)

3D Structure for NP0314596 ((3r)-6,8-dihydroxy-3-{[(2s,5r,6s)-5-hydroxy-6-methyloxan-2-yl]methyl}-3,4-dihydro-2-benzopyran-1-one)