NP-MRD: Showing NP-Card for (1r,4as,7r,7as)-4'-[hydroxy(4-hydroxyphenyl)methyl]-5'-oxo-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4a,7a-dihydro-1h-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylic acid (NP0289882)

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Record Information

Version

2.0

Created at

2022-09-09 20:17:00 UTC

Updated at

2022-09-09 20:17:00 UTC

NP-MRD ID

NP0289882

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,4as,7r,7as)-4'-[hydroxy(4-hydroxyphenyl)methyl]-5'-oxo-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4a,7a-dihydro-1h-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylic acid

Description

Gaertneric acid, also known as gaertnerate, 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. (1r,4as,7r,7as)-4'-[hydroxy(4-hydroxyphenyl)methyl]-5'-oxo-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4a,7a-dihydro-1h-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylic acid is found in Morinda morindoides. (1r,4as,7r,7as)-4'-[hydroxy(4-hydroxyphenyl)methyl]-5'-oxo-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4a,7a-dihydro-1h-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylic acid was first documented in 2003 (PMID: 12542353). Based on a literature review a small amount of articles have been published on Gaertneric acid (PMID: 16732537) (PMID: 16603327).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092222172D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309092222172D          

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  9 18  1  0  0  0  0
 18 19  1  1  0  0  0
  7 20  1  0  0  0  0
 20 21  1  6  0  0  0
  4 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 29 35  1  0  0  0  0
 26 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 24 38  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0289882

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](O[C@H]2OC=C([C@H]3C=C[C@]4(OC(=O)C(=C4)C(O)C4=CC=C(O)C=C4)[C@@H]23)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O13/c26-8-15-18(29)19(30)20(31)24(36-15)37-23-16-12(14(9-35-23)21(32)33)5-6-25(16)7-13(22(34)38-25)17(28)10-1-3-11(27)4-2-10/h1-7,9,12,15-20,23-24,26-31H,8H2,(H,32,33)/t12-,15-,16-,17?,18-,19+,20-,23-,24+,25-/m1/s1

> <INCHI_KEY>
FTQHRAAKMDKGHW-DWTWZDHPSA-N

> <FORMULA>
C25H26O13

> <MOLECULAR_WEIGHT>
534.47

> <EXACT_MASS>
534.137340897

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
49.870172262153446

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4aS,7R,7aS)-4'-[hydroxy(4-hydroxyphenyl)methyl]-5'-oxo-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4a,7a-dihydro-1H,5'H-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylic acid

> <JCHEM_LOGP>
-0.9518651563333319

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.46686194556706

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.046686645590163

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981084760207743

> <JCHEM_POLAR_SURFACE_AREA>
212.67

> <JCHEM_REFRACTIVITY>
124.10669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4aS,7R,7aS)-4'-[hydroxy(4-hydroxyphenyl)methyl]-5'-oxo-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4a,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylic acid

> <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  O   UNK     0       9.906   7.119   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      10.486   5.693   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.012   5.482   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       9.541   4.477   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.120   3.051   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.175   1.835   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.649   2.046   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.704   0.831   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.284  -0.596   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.809  -0.807   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.389  -2.234   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.915  -2.445   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.494  -3.871   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.443  -3.449   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.023  -4.876   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.918  -3.238   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.972  -4.454   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.338  -1.811   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.813  -1.600   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.070   3.473   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.015   4.688   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.151   5.963   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.672   5.536   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.621   3.997   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.571   2.457   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.091   2.030   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.568   0.582   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.560  -0.596   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.052   0.311   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.528  -1.137   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.012  -1.408   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.980  -0.230   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.497  -0.501   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.457   1.218   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.059   1.489   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.228   3.305   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.688   3.355   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.173   4.520   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   21                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   20                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    9   19                                                  
CONECT   19   18                                                            
CONECT   20    7   21   24                                                  
CONECT   21   20    4   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   20   25   38                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   36                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   29                                                       
CONECT   36   26   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   24                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

View in JSmol

Synonyms

Value	Source
Gaertnerate	Generator

Chemical Formula

C₂₅H₂₆O₁₃

Average Mass

534.4700 Da

Monoisotopic Mass

534.13734 Da

IUPAC Name

(1R,4aS,7R,7aS)-4'-[hydroxy(4-hydroxyphenyl)methyl]-5'-oxo-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4a,7a-dihydro-1H,5'H-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylic acid

Traditional Name

(1R,4aS,7R,7aS)-4'-[hydroxy(4-hydroxyphenyl)methyl]-5'-oxo-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4a,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](O[C@H]2OC=C([C@H]3C=C[C@]4(OC(=O)C(=C4)C(O)C4=CC=C(O)C=C4)[C@@H]23)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C25H26O13/c26-8-15-18(29)19(30)20(31)24(36-15)37-23-16-12(14(9-35-23)21(32)33)5-6-25(16)7-13(22(34)38-25)17(28)10-1-3-11(27)4-2-10/h1-7,9,12,15-20,23-24,26-31H,8H2,(H,32,33)/t12-,15-,16-,17?,18-,19+,20-,23-,24+,25-/m1/s1

InChI Key

FTQHRAAKMDKGHW-DWTWZDHPSA-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
Morinda morindoides	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
Terpene lactone
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Iridoid-skeleton
Aromatic monoterpenoid
Bicyclic monoterpenoid
Monoterpenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monosaccharide
Benzenoid
Dicarboxylic acid or derivatives
2-furanone
Oxane
Monocyclic benzene moiety
Dihydrofuran
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Lactone
Secondary alcohol
Carboxylic acid ester
Polyol
Oxacycle
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Carboxylic acid
Aromatic alcohol
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
Organooxygen 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	-0.95	ChemAxon
pKa (Strongest Acidic)	4.05	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	212.67 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	124.11 m³·mol⁻¹	ChemAxon
Polarizability	49.87 Å³	ChemAxon
Number of Rings	5	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

23326964

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44559440

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cimanga K, Kambu K, Tona L, Hermans N, Apers S, Totte J, Pieters L, Vlietinck AJ: Antiamoebic activity of iridoids from Morinda morindoides leaves. Planta Med. 2006 Jun;72(8):751-3. doi: 10.1055/s-2006-931581. Epub 2006 May 29. [PubMed:16732537 ]
Cimanga RK, Kambu K, Tona L, Hermans N, Apers S, Totte J, Pieters L, Vlietinck AJ: Cytotoxicity and in vitro susceptibility of Entamoeba histolytica to Morinda morindoides leaf extracts and its isolated constituents. J Ethnopharmacol. 2006 Aug 11;107(1):83-90. doi: 10.1016/j.jep.2006.02.010. Epub 2006 Feb 28. [PubMed:16603327 ]
Cimanga K, Hermans N, Apers S, Van Miert S, Van den Heuvel H, Claeys M, Pieters L, Vlietinck A: Complement-inhibiting iridoids from Morinda morindoides. J Nat Prod. 2003 Jan;66(1):97-102. doi: 10.1021/np020215h. [PubMed:12542353 ]
LOTUS database [Link]

Showing NP-Card for (1r,4as,7r,7as)-4'-[hydroxy(4-hydroxyphenyl)methyl]-5'-oxo-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4a,7a-dihydro-1h-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylic acid (NP0289882)

MOL for NP0289882 ((1r,4as,7r,7as)-4'-[hydroxy(4-hydroxyphenyl)methyl]-5'-oxo-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4a,7a-dihydro-1h-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylic acid)

3D MOL for NP0289882 ((1r,4as,7r,7as)-4'-[hydroxy(4-hydroxyphenyl)methyl]-5'-oxo-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4a,7a-dihydro-1h-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylic acid)

3D SDF for NP0289882 ((1r,4as,7r,7as)-4'-[hydroxy(4-hydroxyphenyl)methyl]-5'-oxo-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4a,7a-dihydro-1h-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylic acid)

3D-SDF for NP0289882 ((1r,4as,7r,7as)-4'-[hydroxy(4-hydroxyphenyl)methyl]-5'-oxo-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4a,7a-dihydro-1h-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylic acid)

PDB for NP0289882 ((1r,4as,7r,7as)-4'-[hydroxy(4-hydroxyphenyl)methyl]-5'-oxo-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4a,7a-dihydro-1h-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylic acid)

3D PDB for NP0289882 ((1r,4as,7r,7as)-4'-[hydroxy(4-hydroxyphenyl)methyl]-5'-oxo-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4a,7a-dihydro-1h-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylic acid)

SMILES for NP0289882 ((1r,4as,7r,7as)-4'-[hydroxy(4-hydroxyphenyl)methyl]-5'-oxo-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4a,7a-dihydro-1h-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylic acid)

INCHI for NP0289882 ((1r,4as,7r,7as)-4'-[hydroxy(4-hydroxyphenyl)methyl]-5'-oxo-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4a,7a-dihydro-1h-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylic acid)

Structure for NP0289882 ((1r,4as,7r,7as)-4'-[hydroxy(4-hydroxyphenyl)methyl]-5'-oxo-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4a,7a-dihydro-1h-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylic acid)

3D Structure for NP0289882 ((1r,4as,7r,7as)-4'-[hydroxy(4-hydroxyphenyl)methyl]-5'-oxo-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4a,7a-dihydro-1h-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylic acid)