NP-MRD: Showing NP-Card for (1s,4as,7as)-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylic acid (NP0268539)

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Record Information

Version

2.0

Created at

2022-09-08 13:41:58 UTC

Updated at

2022-09-08 13:41:58 UTC

NP-MRD ID

NP0268539

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,4as,7as)-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylic acid

Description

(1S,4aS,7aS)-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylic acid 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,7as)-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylic acid is found in Gardenia jasminoides. Based on a literature review very few articles have been published on (1S,4aS,7aS)-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082215412D          

 41 44  0  0  1  0            999 V2000
    9.7092    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1368    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37 40  2  0  0  0  0
  3 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309082215412D          

 41 44  0  0  1  0            999 V2000
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    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769    2.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1368    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1368    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    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  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  1  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
 29 26  1  1  0  0  0
 16 29  1  0  0  0  0
 23 29  1  0  0  0  0
 14 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 12 34  1  0  0  0  0
 34 35  1  1  0  0  0
  5 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  2  0  0  0  0
  3 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0268539

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](O[C@@H]3OC=C([C@H]4CC=C(CO)[C@@H]34)C(O)=O)[C@H](O)[C@@H](O)[C@@H]2O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O14/c1-36-16-7-12(8-17(37-2)21(16)30)3-6-19(29)38-11-18-22(31)23(32)24(33)27(40-18)41-26-20-13(9-28)4-5-14(20)15(10-39-26)25(34)35/h3-4,6-8,10,14,18,20,22-24,26-28,30-33H,5,9,11H2,1-2H3,(H,34,35)/b6-3+/t14-,18-,20-,22-,23+,24-,26+,27+/m1/s1

> <INCHI_KEY>
LOIZMVRTZLZNEZ-MICOAVFVSA-N

> <FORMULA>
C27H32O14

> <MOLECULAR_WEIGHT>
580.539

> <EXACT_MASS>
580.17920571

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
57.098094688819984

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4aS,7aS)-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylic acid

> <JCHEM_LOGP>
-0.1789758296666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.288247619283235

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.222499593391044

> <JCHEM_PKA_STRONGEST_BASIC>
-2.735421632953014

> <JCHEM_POLAR_SURFACE_AREA>
210.89999999999998

> <JCHEM_REFRACTIVITY>
138.2125

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aS,7aS)-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      18.124  13.860   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      16.790  13.090   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      15.456  13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.123  13.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.789  13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.455  13.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.455  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.122  10.780   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.788  11.550   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      10.122   9.240   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.788   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.788   6.930   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.454   6.160   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.454   4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.121   3.850   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.454   1.540   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.121  -2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.454  -3.080   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.787  -3.080   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.846   3.481   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.877   4.625   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.788   3.850   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.788   2.310   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.122   4.620   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      11.455   3.850   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.122   6.160   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      11.455   6.930   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      12.789  15.400   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.123  16.170   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      14.123  17.710   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      15.456  18.480   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.456  15.400   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      16.790  16.170   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   40                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   36                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   34                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   30                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   29                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   19   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   16   23                                                  
CONECT   30   14   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   12   35                                                  
CONECT   35   34                                                            
CONECT   36    5   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37    3   41                                                  
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

View in JSmol

Synonyms

Value	Source
(1S,4AS,7as)-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1H,4ah,5H,7ah-cyclopenta[c]pyran-4-carboxylate	Generator

Chemical Formula

C₂₇H₃₂O₁₄

Average Mass

580.5390 Da

Monoisotopic Mass

580.17921 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](O[C@@H]3OC=C([C@H]4CC=C(CO)[C@@H]34)C(O)=O)[C@H](O)[C@@H](O)[C@@H]2O)=CC(OC)=C1O

InChI Identifier

InChI=1S/C27H32O14/c1-36-16-7-12(8-17(37-2)21(16)30)3-6-19(29)38-11-18-22(31)23(32)24(33)27(40-18)41-26-20-13(9-28)4-5-14(20)15(10-39-26)25(34)35/h3-4,6-8,10,14,18,20,22-24,26-28,30-33H,5,9,11H2,1-2H3,(H,34,35)/b6-3+/t14-,18-,20-,22-,23+,24-,26+,27+/m1/s1

InChI Key

LOIZMVRTZLZNEZ-MICOAVFVSA-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
Gardenia jasminoides	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
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Coumaric acid or derivatives
Cinnamic acid or derivatives
O-glycosyl compound
Iridoid-skeleton
Glycosyl compound
Methoxyphenol
Monoterpenoid
Aromatic monoterpenoid
M-dimethoxybenzene
Bicyclic monoterpenoid
Dimethoxybenzene
Styrene
Anisole
Phenol ether
Methoxybenzene
Phenoxy compound
Fatty acid ester
Phenol
Alkyl aryl ether
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Fatty acyl
Oxane
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Ether
Polyol
Oxacycle
Acetal
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
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	-0.18	ChemAxon
pKa (Strongest Acidic)	4.22	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	210.9 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	138.21 m³·mol⁻¹	ChemAxon
Polarizability	57.1 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

163193649

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,7as)-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylic acid (NP0268539)

MOL for NP0268539 ((1s,4as,7as)-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D MOL for NP0268539 ((1s,4as,7as)-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D SDF for NP0268539 ((1s,4as,7as)-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D-SDF for NP0268539 ((1s,4as,7as)-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

PDB for NP0268539 ((1s,4as,7as)-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D PDB for NP0268539 ((1s,4as,7as)-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

SMILES for NP0268539 ((1s,4as,7as)-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

INCHI for NP0268539 ((1s,4as,7as)-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

Structure for NP0268539 ((1s,4as,7as)-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D Structure for NP0268539 ((1s,4as,7as)-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylic acid)