NP-MRD: Showing NP-Card for 7-methyl-3-oxo-hexahydro-1h-cyclopenta[c]pyran-6-yl 4-(2,2-dimethoxyethyl)-5-ethenyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4h-pyran-3-carboxylate (NP0329253)

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Record Information

Version

2.0

Created at

2022-09-12 13:28:49 UTC

Updated at

2022-09-12 13:28:49 UTC

NP-MRD ID

NP0329253

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-methyl-3-oxo-hexahydro-1h-cyclopenta[c]pyran-6-yl 4-(2,2-dimethoxyethyl)-5-ethenyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4h-pyran-3-carboxylate

Description

7-Methyl-3-oxo-octahydrocyclopenta[c]pyran-6-yl 4-(2,2-dimethoxyethyl)-3-ethenyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate 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. 7-methyl-3-oxo-hexahydro-1h-cyclopenta[c]pyran-6-yl 4-(2,2-dimethoxyethyl)-5-ethenyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4h-pyran-3-carboxylate is found in Abelia grandiflora. 7-Methyl-3-oxo-octahydrocyclopenta[c]pyran-6-yl 4-(2,2-dimethoxyethyl)-3-ethenyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161506002D          

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M  END

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M  END


  Mrv1533004161506002D          

 40 43  0  0  0  0            999 V2000
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   -5.5337   -1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -2.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -4.2703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -4.9848    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  0  0  0  0
  3 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0329253

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(CC1C(C=C)C(OC2OC(CO)C(O)C(O)C2O)OC=C1C(=O)OC1CC2CC(=O)OCC2C1C)OC

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O13/c1-5-14-15(8-21(34-3)35-4)17(25(33)38-18-6-13-7-20(29)36-10-16(13)12(18)2)11-37-26(14)40-27-24(32)23(31)22(30)19(9-28)39-27/h5,11-16,18-19,21-24,26-28,30-32H,1,6-10H2,2-4H3

> <INCHI_KEY>
QJVWMMQUDBKIPO-UHFFFAOYSA-N

> <FORMULA>
C27H40O13

> <MOLECULAR_WEIGHT>
572.604

> <EXACT_MASS>
572.246891348

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
58.73115459980596

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-methyl-3-oxo-octahydrocyclopenta[c]pyran-6-yl 4-(2,2-dimethoxyethyl)-3-ethenyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-0.2306581756666685

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.198719032298822

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.207016193590846

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847615592513

> <JCHEM_POLAR_SURFACE_AREA>
179.67

> <JCHEM_REFRACTIVITY>
134.95989999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-methyl-3-oxo-hexahydro-1H-cyclopenta[c]pyran-6-yl 4-(2,2-dimethoxyethyl)-5-ethenyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4H-pyran-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -5.710  -7.971   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.940  -6.638   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.400  -6.638   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.630  -5.304   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.400  -3.970   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.940  -3.970   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.710  -5.304   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.250  -5.304   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.710  -2.637   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -7.250  -2.637   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -8.020  -1.303   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -7.250   0.031   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -8.020   1.365   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.250   2.698   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -8.020   4.032   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -9.560   1.365   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -10.330   2.698   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -10.330   0.031   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -11.870   0.031   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -9.560  -1.303   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -10.330  -2.637   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -4.940  -1.303   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.400  -1.303   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.630  -2.637   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.090  -2.637   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.320  -3.970   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.320  -1.303   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.591   0.237   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       6.258  -2.073   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.630  -7.971   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -3.400  -9.305   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   39                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   24                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10   22                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   11   21                                                  
CONECT   21   20                                                            
CONECT   22    9   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23    5   25                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   37                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   30   37                                                  
CONECT   37   36   28   38                                                  
CONECT   38   37                                                            
CONECT   39    3   40                                                       
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

View in JSmol

Synonyms

Value	Source
7-Methyl-3-oxo-octahydrocyclopenta[c]pyran-6-yl 4-(2,2-dimethoxyethyl)-3-ethenyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylic acid	Generator

Chemical Formula

C₂₇H₄₀O₁₃

Average Mass

572.6040 Da

Monoisotopic Mass

572.24689 Da

IUPAC Name

7-methyl-3-oxo-octahydrocyclopenta[c]pyran-6-yl 4-(2,2-dimethoxyethyl)-3-ethenyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

Traditional Name

7-methyl-3-oxo-hexahydro-1H-cyclopenta[c]pyran-6-yl 4-(2,2-dimethoxyethyl)-5-ethenyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4H-pyran-3-carboxylate

CAS Registry Number

Not Available

SMILES

COC(CC1C(C=C)C(OC2OC(CO)C(O)C(O)C2O)OC=C1C(=O)OC1CC2CC(=O)OCC2C1C)OC

InChI Identifier

InChI=1S/C27H40O13/c1-5-14-15(8-21(34-3)35-4)17(25(33)38-18-6-13-7-20(29)36-10-16(13)12(18)2)11-37-26(14)40-27-24(32)23(31)22(30)19(9-28)39-27/h5,11-16,18-19,21-24,26-28,30-32H,1,6-10H2,2-4H3

InChI Key

QJVWMMQUDBKIPO-UHFFFAOYSA-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
Abelia grandiflora	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
Terpene lactone
Glycosyl compound
Iridoid-skeleton
Secoiridoid-skeleton
O-glycosyl compound
Monoterpenoid
Bicyclic monoterpenoid
Delta valerolactone
Sugar acid
Delta_valerolactone
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Vinylogous ester
Carboxylic acid ester
Secondary alcohol
Lactone
Acetal
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Polyol
Primary alcohol
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
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	-0.2	ALOGPS
logP	-0.23	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	179.67 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	134.96 m³·mol⁻¹	ChemAxon
Polarizability	58.73 Å³	ChemAxon
Number of Rings	4	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-methyl-3-oxo-hexahydro-1h-cyclopenta[c]pyran-6-yl 4-(2,2-dimethoxyethyl)-5-ethenyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4h-pyran-3-carboxylate (NP0329253)

MOL for NP0329253 (7-methyl-3-oxo-hexahydro-1h-cyclopenta[c]pyran-6-yl 4-(2,2-dimethoxyethyl)-5-ethenyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4h-pyran-3-carboxylate)

3D MOL for NP0329253 (7-methyl-3-oxo-hexahydro-1h-cyclopenta[c]pyran-6-yl 4-(2,2-dimethoxyethyl)-5-ethenyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4h-pyran-3-carboxylate)

3D SDF for NP0329253 (7-methyl-3-oxo-hexahydro-1h-cyclopenta[c]pyran-6-yl 4-(2,2-dimethoxyethyl)-5-ethenyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4h-pyran-3-carboxylate)

3D-SDF for NP0329253 (7-methyl-3-oxo-hexahydro-1h-cyclopenta[c]pyran-6-yl 4-(2,2-dimethoxyethyl)-5-ethenyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4h-pyran-3-carboxylate)

PDB for NP0329253 (7-methyl-3-oxo-hexahydro-1h-cyclopenta[c]pyran-6-yl 4-(2,2-dimethoxyethyl)-5-ethenyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4h-pyran-3-carboxylate)

3D PDB for NP0329253 (7-methyl-3-oxo-hexahydro-1h-cyclopenta[c]pyran-6-yl 4-(2,2-dimethoxyethyl)-5-ethenyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4h-pyran-3-carboxylate)

SMILES for NP0329253 (7-methyl-3-oxo-hexahydro-1h-cyclopenta[c]pyran-6-yl 4-(2,2-dimethoxyethyl)-5-ethenyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4h-pyran-3-carboxylate)

INCHI for NP0329253 (7-methyl-3-oxo-hexahydro-1h-cyclopenta[c]pyran-6-yl 4-(2,2-dimethoxyethyl)-5-ethenyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4h-pyran-3-carboxylate)

Structure for NP0329253 (7-methyl-3-oxo-hexahydro-1h-cyclopenta[c]pyran-6-yl 4-(2,2-dimethoxyethyl)-5-ethenyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4h-pyran-3-carboxylate)

3D Structure for NP0329253 (7-methyl-3-oxo-hexahydro-1h-cyclopenta[c]pyran-6-yl 4-(2,2-dimethoxyethyl)-5-ethenyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4h-pyran-3-carboxylate)