NP-MRD: Showing NP-Card for (1s,6s,7s)-7-[(acetyloxy)methyl]-6-hydroxy-4-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate (NP0296368)

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Record Information

Version

2.0

Created at

2022-09-10 05:54:06 UTC

Updated at

2022-09-10 05:54:07 UTC

NP-MRD ID

NP0296368

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

10-Acetylpatrinoside 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,6s,7s)-7-[(acetyloxy)methyl]-6-hydroxy-4-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate is found in Viburnum rhytidophyllum. Based on a literature review very few articles have been published on 10-Acetylpatrinoside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102207542D          

 35 37  0  0  1  0            999 V2000
    1.2385   -1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865   -0.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205   -0.9588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9414   -0.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3894    0.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6443    1.3951    0.0000 C   0  0  2  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6443    2.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1594    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6656    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  1  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    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    0.4125    0.0000 O   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
    2.8579   -0.8250    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
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  6 10  1  0  0  0  0
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  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  6  0  0  0
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 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
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  7 28  1  0  0  0  0
 28 29  1  1  0  0  0
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 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END

     RDKit          3D

 71 73  0  0  0  0  0  0  0  0999 V2000
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   -5.6622   -1.1298    1.1209 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.8978   -1.8859   -1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
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 35 71  1  6
M  END


  Mrv1652309102207542D          

 35 37  0  0  1  0            999 V2000
    1.2385   -1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  1  0  0  0  0
  7 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0296368

> <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](O)[C@H]2O)C2C[C@H](O)[C@H](COC(C)=O)C12

> <INCHI_IDENTIFIER>
InChI=1S/C23H36O12/c1-10(2)4-17(27)35-22-18-13(5-15(26)14(18)9-31-11(3)25)12(7-32-22)8-33-23-21(30)20(29)19(28)16(6-24)34-23/h7,10,13-16,18-24,26,28-30H,4-6,8-9H2,1-3H3/t13?,14-,15-,16+,18?,19+,20-,21+,22-,23+/m0/s1

> <INCHI_KEY>
QEAFHMHVGBARCM-GZHCPVLNSA-N

> <FORMULA>
C23H36O12

> <MOLECULAR_WEIGHT>
504.529

> <EXACT_MASS>
504.220676599

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
51.65898376667198

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-1.7695840700000012

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.191199912064658

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.209485251808264

> <JCHEM_PKA_STRONGEST_BASIC>
-2.869859681795816

> <JCHEM_POLAR_SURFACE_AREA>
181.44

> <JCHEM_REFRACTIVITY>
116.67219999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       2.312  -2.614   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.281  -1.470   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.225  -1.790   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.757  -0.005   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.727   1.139   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.203   2.604   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.203   5.096   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.298   3.850   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.242   3.850   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.667   7.700   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.001  10.010   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.335  13.860   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.667  12.320   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667  13.860   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.000  12.320   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.000   9.240   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.335   3.080   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.002  -1.540   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                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8   28                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9    6   11                                                  
CONECT   11   10                                                            
CONECT   12    8   13   26                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   15   25                                                  
CONECT   25   24                                                            
CONECT   26   12   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27    7   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₆O₁₂

Average Mass

504.5290 Da

Monoisotopic Mass

504.22068 Da

IUPAC Name

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

Traditional Name

(1S,6S,7S)-7-[(acetyloxy)methyl]-6-hydroxy-4-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1H,4aH,5H,6H,7H,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](O)[C@H]2O)C2C[C@H](O)[C@H](COC(C)=O)C12

InChI Identifier

InChI=1S/C23H36O12/c1-10(2)4-17(27)35-22-18-13(5-15(26)14(18)9-31-11(3)25)12(7-32-22)8-33-23-21(30)20(29)19(28)16(6-24)34-23/h7,10,13-16,18-24,26,28-30H,4-6,8-9H2,1-3H3/t13?,14-,15-,16+,18?,19+,20-,21+,22-,23+/m0/s1

InChI Key

QEAFHMHVGBARCM-GZHCPVLNSA-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 rhytidophyllum	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
O-glycosyl compound
Iridoid-skeleton
Glycosyl compound
Monoterpenoid
Bicyclic monoterpenoid
Fatty acid ester
Fatty acyl
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
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	-1.8	ChemAxon
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	181.44 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	116.67 m³·mol⁻¹	ChemAxon
Polarizability	51.66 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

102066390

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,6s,7s)-7-[(acetyloxy)methyl]-6-hydroxy-4-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate (NP0296368)

MOL for NP0296368 ((1s,6s,7s)-7-[(acetyloxy)methyl]-6-hydroxy-4-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

3D MOL for NP0296368 ((1s,6s,7s)-7-[(acetyloxy)methyl]-6-hydroxy-4-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

3D SDF for NP0296368 ((1s,6s,7s)-7-[(acetyloxy)methyl]-6-hydroxy-4-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

3D-SDF for NP0296368 ((1s,6s,7s)-7-[(acetyloxy)methyl]-6-hydroxy-4-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

PDB for NP0296368 ((1s,6s,7s)-7-[(acetyloxy)methyl]-6-hydroxy-4-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

3D PDB for NP0296368 ((1s,6s,7s)-7-[(acetyloxy)methyl]-6-hydroxy-4-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

SMILES for NP0296368 ((1s,6s,7s)-7-[(acetyloxy)methyl]-6-hydroxy-4-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

INCHI for NP0296368 ((1s,6s,7s)-7-[(acetyloxy)methyl]-6-hydroxy-4-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

Structure for NP0296368 ((1s,6s,7s)-7-[(acetyloxy)methyl]-6-hydroxy-4-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

3D Structure for NP0296368 ((1s,6s,7s)-7-[(acetyloxy)methyl]-6-hydroxy-4-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)