NP-MRD: Showing NP-Card for (1s,4as,6s,7s,7as)-4-({[(2r,3r,4s,5r,6r)-3,4-bis(acetyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-6,7-dihydroxy-7-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate (NP0282533)

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Record Information

Version

2.0

Created at

2022-09-09 09:24:10 UTC

Updated at

2022-09-09 09:24:10 UTC

NP-MRD ID

NP0282533

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,4as,6s,7s,7as)-4-({[(2r,3r,4s,5r,6r)-3,4-bis(acetyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-6,7-dihydroxy-7-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate

Description

2',3'-Diacetylvalerosidate belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. (1s,4as,6s,7s,7as)-4-({[(2r,3r,4s,5r,6r)-3,4-bis(acetyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-6,7-dihydroxy-7-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate is found in Viburnum ayavacense. Based on a literature review very few articles have been published on 2',3'-Diacetylvalerosidate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092211242D          

 38 40  0  0  1  0            999 V2000
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
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  5 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309092211242D          

 38 40  0  0  1  0            999 V2000
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    1.4289    6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  6  0  0  0
 15 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  6  0  0  0
 12 34  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0282533

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]2C[C@H](O)[C@@](C)(O)[C@@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C25H38O13/c1-11(2)6-18(30)38-23-19-15(7-17(29)25(19,5)32)14(9-33-23)10-34-24-22(36-13(4)28)21(35-12(3)27)20(31)16(8-26)37-24/h9,11,15-17,19-24,26,29,31-32H,6-8,10H2,1-5H3/t15-,16-,17+,19-,20-,21+,22-,23+,24-,25-/m1/s1

> <INCHI_KEY>
NSLPUSGFOYUFTE-JXGCLKDXSA-N

> <FORMULA>
C25H38O13

> <MOLECULAR_WEIGHT>
546.566

> <EXACT_MASS>
546.231241284

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
54.52643076748025

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4aS,6S,7S,7aS)-4-({[(2R,3R,4S,5R,6R)-3,4-bis(acetyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-6,7-dihydroxy-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate

> <JCHEM_LOGP>
-0.8315573840000015

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.582977668029713

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.886040148162966

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811035680007505

> <JCHEM_POLAR_SURFACE_AREA>
187.51

> <JCHEM_REFRACTIVITY>
125.16109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aS,6S,7S,7aS)-4-({[(2R,3R,4S,5R,6R)-3,4-bis(acetyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-6,7-dihydroxy-7-methyl-1H,4aH,5H,6H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       8.002  12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.668  10.010   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.335  12.320   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.334  10.010   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.000  12.320   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.000   7.700   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.000   3.080   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.132   9.716   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.037   8.470   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.577   8.470   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.132   7.224   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.266   6.182   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.828   5.714   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.667  12.320   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.667  13.860   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.334  14.630   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.000  13.860   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.334  16.170   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   34                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   34                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   27                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   18   27   31                                                  
CONECT   27   26   15   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   26   32   33                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   12    5   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   80    0
END

View in JSmol

Synonyms

Value	Source
2',3'-Diacetylvalerosidic acid	Generator

Chemical Formula

C₂₅H₃₈O₁₃

Average Mass

546.5660 Da

Monoisotopic Mass

546.23124 Da

IUPAC Name

(1S,4aS,6S,7S,7aS)-4-({[(2R,3R,4S,5R,6R)-3,4-bis(acetyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-6,7-dihydroxy-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate

Traditional Name

(1S,4aS,6S,7S,7aS)-4-({[(2R,3R,4S,5R,6R)-3,4-bis(acetyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-6,7-dihydroxy-7-methyl-1H,4aH,5H,6H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate

CAS Registry Number

Not Available

SMILES

CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]2C[C@H](O)[C@@](C)(O)[C@@H]12

InChI Identifier

InChI=1S/C25H38O13/c1-11(2)6-18(30)38-23-19-15(7-17(29)25(19,5)32)14(9-33-23)10-34-24-22(36-13(4)28)21(35-12(3)27)20(31)16(8-26)37-24/h9,11,15-17,19-24,26,29,31-32H,6-8,10H2,1-5H3/t15-,16-,17+,19-,20-,21+,22-,23+,24-,25-/m1/s1

InChI Key

NSLPUSGFOYUFTE-JXGCLKDXSA-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
Viburnum ayavacense	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Hexose monosaccharide
Glycosyl compound
Iridoid-skeleton
O-glycosyl compound
Bicyclic monoterpenoid
Monoterpenoid
Tricarboxylic acid or derivatives
Fatty acid ester
Oxane
Fatty acyl
Monosaccharide
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Primary alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic oxygen compound
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	-0.83	ChemAxon
pKa (Strongest Acidic)	12.89	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	187.51 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	125.16 m³·mol⁻¹	ChemAxon
Polarizability	54.53 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

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

101938457

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,4as,6s,7s,7as)-4-({[(2r,3r,4s,5r,6r)-3,4-bis(acetyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-6,7-dihydroxy-7-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate (NP0282533)

MOL for NP0282533 ((1s,4as,6s,7s,7as)-4-({[(2r,3r,4s,5r,6r)-3,4-bis(acetyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-6,7-dihydroxy-7-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

3D MOL for NP0282533 ((1s,4as,6s,7s,7as)-4-({[(2r,3r,4s,5r,6r)-3,4-bis(acetyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-6,7-dihydroxy-7-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

3D SDF for NP0282533 ((1s,4as,6s,7s,7as)-4-({[(2r,3r,4s,5r,6r)-3,4-bis(acetyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-6,7-dihydroxy-7-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

3D-SDF for NP0282533 ((1s,4as,6s,7s,7as)-4-({[(2r,3r,4s,5r,6r)-3,4-bis(acetyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-6,7-dihydroxy-7-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

PDB for NP0282533 ((1s,4as,6s,7s,7as)-4-({[(2r,3r,4s,5r,6r)-3,4-bis(acetyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-6,7-dihydroxy-7-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

3D PDB for NP0282533 ((1s,4as,6s,7s,7as)-4-({[(2r,3r,4s,5r,6r)-3,4-bis(acetyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-6,7-dihydroxy-7-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

SMILES for NP0282533 ((1s,4as,6s,7s,7as)-4-({[(2r,3r,4s,5r,6r)-3,4-bis(acetyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-6,7-dihydroxy-7-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

INCHI for NP0282533 ((1s,4as,6s,7s,7as)-4-({[(2r,3r,4s,5r,6r)-3,4-bis(acetyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-6,7-dihydroxy-7-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

Structure for NP0282533 ((1s,4as,6s,7s,7as)-4-({[(2r,3r,4s,5r,6r)-3,4-bis(acetyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-6,7-dihydroxy-7-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

3D Structure for NP0282533 ((1s,4as,6s,7s,7as)-4-({[(2r,3r,4s,5r,6r)-3,4-bis(acetyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-6,7-dihydroxy-7-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)