NP-MRD: Showing NP-Card for [(1s,4as,5r,7ar)-4a,5-dihydroxy-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,5h,7ah-cyclopenta[c]pyran-7-yl]methyl benzoate (NP0256877)

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Record Information

Version

2.0

Created at

2022-09-07 21:50:37 UTC

Updated at

2022-09-07 21:50:37 UTC

NP-MRD ID

NP0256877

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1s,4as,5r,7ar)-4a,5-dihydroxy-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,5h,7ah-cyclopenta[c]pyran-7-yl]methyl benzoate

Description

GLOBULARIFOLIN belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton. [(1s,4as,5r,7ar)-4a,5-dihydroxy-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,5h,7ah-cyclopenta[c]pyran-7-yl]methyl benzoate is found in Globularia cordifolia and Veronica intercedens. [(1s,4as,5r,7ar)-4a,5-dihydroxy-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,5h,7ah-cyclopenta[c]pyran-7-yl]methyl benzoate was first documented in 2014 (PMID: 24185011). Based on a literature review a small amount of articles have been published on GLOBULARIFOLIN (PMID: 33760142) (PMID: 27621087) (PMID: 31424690) (PMID: 28912095).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072223502D          

 33 36  0  0  1  0            999 V2000
    0.3739   -3.7192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 O   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
    1.1387   -1.3654    0.0000 C   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  1  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8371    0.5350    0.0000 O   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
    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  1  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -2.7604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -3.5854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4957   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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M  END

     RDKit          3D

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   -4.2565    1.3871   -0.6679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2303    1.5127    0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4217    2.1088    1.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5006    0.6547   -1.1312 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.2684   -1.5074   -1.7427 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7906   -2.5978   -1.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1240   -0.8710   -1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0485    1.1997   -2.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7930   -0.5486   -2.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6 36  1  0
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 29 55  1  0
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 22 49  1  0
M  END


  Mrv1652309072223502D          

 33 36  0  0  1  0            999 V2000
    0.3739   -3.7192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 O   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
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    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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M  END
> <DATABASE_ID>
NP0256877

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3(O)[C@H](O)C=C(COC(=O)C4=CC=CC=C4)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O11/c23-9-13-16(25)17(26)18(27)21(32-13)33-20-15-12(8-14(24)22(15,29)6-7-30-20)10-31-19(28)11-4-2-1-3-5-11/h1-8,13-18,20-21,23-27,29H,9-10H2/t13-,14-,15+,16-,17+,18-,20+,21+,22-/m1/s1

> <INCHI_KEY>
KJULYPFSQWTRIO-RBZPQNNVSA-N

> <FORMULA>
C22H26O11

> <MOLECULAR_WEIGHT>
466.439

> <EXACT_MASS>
466.147511657

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
44.978008768582704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-1.3509294776666674

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.733419309953323

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.101185019520614

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847616059046

> <JCHEM_POLAR_SURFACE_AREA>
175.37

> <JCHEM_REFRACTIVITY>
109.93510000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  O   UNK     0       0.698  -6.943   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.333  -5.798   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.143  -4.334   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.650   1.408   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.429   0.999   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.258  -2.073   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.924  -4.383   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.258  -5.153   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.591  -4.383   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.925  -5.153   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.259  -4.383   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.592  -5.153   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.925  -6.693   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.259  -7.463   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.591  -7.463   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.591  -9.003   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.258  -6.693   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.924  -7.463   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.839  -6.118   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.315  -7.583   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.821  -7.903   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.852  -6.759   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.376  -5.294   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.869  -4.974   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   28                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   27                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   27                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   27                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   16   26                                                  
CONECT   26   25                                                            
CONECT   27   14    5    9                                                  
CONECT   28    2   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₆O₁₁

Average Mass

466.4390 Da

Monoisotopic Mass

466.14751 Da

IUPAC Name

[(1S,4aS,5R,7aR)-4a,5-dihydroxy-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-7-yl]methyl benzoate

Traditional Name

[(1S,4aS,5R,7aR)-4a,5-dihydroxy-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,5H,7aH-cyclopenta[c]pyran-7-yl]methyl benzoate

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3(O)[C@H](O)C=C(COC(=O)C4=CC=CC=C4)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C22H26O11/c23-9-13-16(25)17(26)18(27)21(32-13)33-20-15-12(8-14(24)22(15,29)6-7-30-20)10-31-19(28)11-4-2-1-3-5-11/h1-8,13-18,20-21,23-27,29H,9-10H2/t13-,14-,15+,16-,17+,18-,20+,21+,22-/m1/s1

InChI Key

KJULYPFSQWTRIO-RBZPQNNVSA-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
Globularia cordifolia	LOTUS Database	35616633
Veronica intercedens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Iridoid O-glycosides

Alternative Parents

Substituents

Iridoid o-glycoside
Hexose monosaccharide
Glycosyl compound
Iridoid-skeleton
O-glycosyl compound
Aromatic monoterpenoid
Benzoate ester
Bicyclic monoterpenoid
Monoterpenoid
Benzoic acid or derivatives
Benzoyl
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Organooxygen compound
Organic oxygen compound
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	-1.4	ChemAxon
pKa (Strongest Acidic)	12.1	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.37 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	109.94 m³·mol⁻¹	ChemAxon
Polarizability	44.98 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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

C00010624

Chemspider ID

10186987

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21576877

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zeng N, Hongbo T, Xu Y, Wu M, Wu Y: [Retracted] Anticancer activity of caffeic acid nbutyl ester against A431 skin carcinoma cell line occurs via induction of apoptosis and inhibition of the mTOR/PI3K/AKT signaling pathway. Mol Med Rep. 2021 May;23(5). pii: 372. doi: 10.3892/mmr.2021.12011. Epub 2021 Mar 24. [PubMed:33760142 ]
Friscic M, Bucar F, Hazler Pilepic K: LC-PDA-ESI-MS(n) analysis of phenolic and iridoid compounds from Globularia spp. J Mass Spectrom. 2016 Dec;51(12):1211-1236. doi: 10.1002/jms.3844. [PubMed:27621087 ]
Wang J, Li X, Ren P, Qin H, Zhang C, Li B, Zhang Y: Anticancer activity of globularifolin against human adenoid cystic carcinoma cells is due to ROS-mediated apoptotic cell death and modulation of the JAK/STAT signalling pathway. J BUON. 2019 May-Jun;24(3):1276-1282. [PubMed:31424690 ]
Yu Y, Fu X, Ran Q, Yang K, Wen Y, Li H, Wang F: Globularifolin exerts anticancer effects on glioma U87 cells through inhibition of Akt/mTOR and MEK/ERK signaling pathways in vitro and inhibits tumor growth in vivo. Biochimie. 2017 Nov;142:144-151. doi: 10.1016/j.biochi.2017.09.005. Epub 2017 Sep 11. [PubMed:28912095 ]
Sipahi H, Becker K, Gostner JM, Charehsaz M, Kirmizibekmez H, Schennach H, Aydin A, Fuchs D: Effects of globularifolin on cell survival, nuclear factor-kappaB activity, neopterin production, tryptophan breakdown and free radicals in vitro. Fitoterapia. 2014 Jan;92:85-92. doi: 10.1016/j.fitote.2013.10.012. Epub 2013 Nov 1. [PubMed:24185011 ]
LOTUS database [Link]

Showing NP-Card for [(1s,4as,5r,7ar)-4a,5-dihydroxy-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,5h,7ah-cyclopenta[c]pyran-7-yl]methyl benzoate (NP0256877)

MOL for NP0256877 ([(1s,4as,5r,7ar)-4a,5-dihydroxy-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,5h,7ah-cyclopenta[c]pyran-7-yl]methyl benzoate)

3D MOL for NP0256877 ([(1s,4as,5r,7ar)-4a,5-dihydroxy-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,5h,7ah-cyclopenta[c]pyran-7-yl]methyl benzoate)

3D SDF for NP0256877 ([(1s,4as,5r,7ar)-4a,5-dihydroxy-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,5h,7ah-cyclopenta[c]pyran-7-yl]methyl benzoate)

3D-SDF for NP0256877 ([(1s,4as,5r,7ar)-4a,5-dihydroxy-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,5h,7ah-cyclopenta[c]pyran-7-yl]methyl benzoate)

PDB for NP0256877 ([(1s,4as,5r,7ar)-4a,5-dihydroxy-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,5h,7ah-cyclopenta[c]pyran-7-yl]methyl benzoate)

3D PDB for NP0256877 ([(1s,4as,5r,7ar)-4a,5-dihydroxy-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,5h,7ah-cyclopenta[c]pyran-7-yl]methyl benzoate)

SMILES for NP0256877 ([(1s,4as,5r,7ar)-4a,5-dihydroxy-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,5h,7ah-cyclopenta[c]pyran-7-yl]methyl benzoate)

INCHI for NP0256877 ([(1s,4as,5r,7ar)-4a,5-dihydroxy-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,5h,7ah-cyclopenta[c]pyran-7-yl]methyl benzoate)

Structure for NP0256877 ([(1s,4as,5r,7ar)-4a,5-dihydroxy-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,5h,7ah-cyclopenta[c]pyran-7-yl]methyl benzoate)

3D Structure for NP0256877 ([(1s,4as,5r,7ar)-4a,5-dihydroxy-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,5h,7ah-cyclopenta[c]pyran-7-yl]methyl benzoate)