NP-MRD: Showing NP-Card for (1s,3s,4s)-4-(2-hydroxyethyl)-2-methylidene-3-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-2-yl]oxy}methyl)cyclopentyl 4-hydroxybenzoate (NP0225418)

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Record Information

Version

2.0

Created at

2022-09-06 04:08:10 UTC

Updated at

2022-09-06 04:08:10 UTC

NP-MRD ID

NP0225418

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3s,4s)-4-(2-hydroxyethyl)-2-methylidene-3-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-2-yl]oxy}methyl)cyclopentyl 4-hydroxybenzoate

Description

(1S)-2alpha-[[6-O-(4-Hydroxybenzoyl)-beta-D-glucopyranosyloxy]methyl]-3-methylene-4beta-(4-hydroxybenzoyloxy)cyclopentane-1alpha-ethanol belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. (1s,3s,4s)-4-(2-hydroxyethyl)-2-methylidene-3-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-2-yl]oxy}methyl)cyclopentyl 4-hydroxybenzoate is found in Catalpa ovata. Based on a literature review very few articles have been published on (1S)-2alpha-[[6-O-(4-Hydroxybenzoyl)-beta-D-glucopyranosyloxy]methyl]-3-methylene-4beta-(4-hydroxybenzoyloxy)cyclopentane-1alpha-ethanol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062206082D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309062206082D          

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   -2.5144   -8.6678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4706   -7.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0837   -8.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8683   -7.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0398   -7.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8244   -6.8410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4267   -6.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6421   -6.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467   -6.2047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6313   -5.9498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336   -5.6527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4051   -4.8457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5511   -5.9076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1641   -5.3556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  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
 24 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 22 40  1  0  0  0  0
 40 41  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0225418

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC[C@H]1C[C@H](OC(=O)C2=CC=C(O)C=C2)C(=C)[C@H]1CO[C@@H]1O[C@H](COC(=O)C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O12/c1-15-21(18(10-11-30)12-22(15)40-28(37)17-4-8-20(32)9-5-17)13-39-29-26(35)25(34)24(33)23(41-29)14-38-27(36)16-2-6-19(31)7-3-16/h2-9,18,21-26,29-35H,1,10-14H2/t18-,21+,22-,23+,24+,25-,26+,29+/m0/s1

> <INCHI_KEY>
YMLXLKGCAAOOHQ-DXHLRWJUSA-N

> <FORMULA>
C29H34O12

> <MOLECULAR_WEIGHT>
574.579

> <EXACT_MASS>
574.205026535

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
57.26178266198574

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,4S)-4-(2-hydroxyethyl)-2-methylidene-3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-2-yl]oxy}methyl)cyclopentyl 4-hydroxybenzoate

> <JCHEM_LOGP>
1.7672423060000013

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.79623586587578

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.194245256904145

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8550367474819072

> <JCHEM_POLAR_SURFACE_AREA>
192.43999999999997

> <JCHEM_REFRACTIVITY>
142.34430000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,4S)-4-(2-hydroxyethyl)-2-methylidene-3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-2-yl]oxy}methyl)cyclopentyl 4-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.914 -12.455   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.379 -11.979   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.523 -13.010   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.203 -14.516   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.988 -12.534   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.308 -11.028   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.773 -10.552   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.917 -11.582   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      16.382 -11.106   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      14.597 -13.088   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.132 -13.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.438 -13.920   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.898 -13.920   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.993 -15.166   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.620 -16.573   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.714 -17.818   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.423 -12.455   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.958 -11.979   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.813 -13.010   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.349 -12.534   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.204 -13.564   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.260 -13.088   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.405 -14.119   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.869 -13.643   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.014 -14.673   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.694 -16.180   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -6.478 -14.198   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.623 -15.228   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.087 -14.752   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.408 -13.246   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -10.872 -12.770   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -8.263 -12.215   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.799 -12.691   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.580 -11.582   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.045 -11.106   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.436 -10.552   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.756  -9.045   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.029 -11.028   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.173  -9.997   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    7                                                       
CONECT   14    3   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   15    2   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   40                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   36                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
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   24   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   22   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)-2a-[[6-O-(4-Hydroxybenzoyl)-b-D-glucopyranosyloxy]methyl]-3-methylene-4b-(4-hydroxybenzoyloxy)cyclopentane-1a-ethanol	Generator
(1S)-2Α-[[6-O-(4-hydroxybenzoyl)-β-D-glucopyranosyloxy]methyl]-3-methylene-4β-(4-hydroxybenzoyloxy)cyclopentane-1α-ethanol	Generator

Chemical Formula

C₂₉H₃₄O₁₂

Average Mass

574.5790 Da

Monoisotopic Mass

574.20503 Da

IUPAC Name

(1S,3S,4S)-4-(2-hydroxyethyl)-2-methylidene-3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-2-yl]oxy}methyl)cyclopentyl 4-hydroxybenzoate

Traditional Name

(1S,3S,4S)-4-(2-hydroxyethyl)-2-methylidene-3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-2-yl]oxy}methyl)cyclopentyl 4-hydroxybenzoate

CAS Registry Number

Not Available

SMILES

OCC[C@H]1C[C@H](OC(=O)C2=CC=C(O)C=C2)C(=C)[C@H]1CO[C@@H]1O[C@H](COC(=O)C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C29H34O12/c1-15-21(18(10-11-30)12-22(15)40-28(37)17-4-8-20(32)9-5-17)13-39-29-26(35)25(34)24(33)23(41-29)14-38-27(36)16-2-6-19(31)7-3-16/h2-9,18,21-26,29-35H,1,10-14H2/t18-,21+,22-,23+,24+,25-,26+,29+/m0/s1

InChI Key

YMLXLKGCAAOOHQ-DXHLRWJUSA-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
Catalpa ovata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
O-glycosyl compound
Benzoate ester
Benzoic acid or derivatives
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Monosaccharide
Benzenoid
Oxane
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Acetal
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	1.77	ChemAxon
pKa (Strongest Acidic)	8.19	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	192.44 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	142.34 m³·mol⁻¹	ChemAxon
Polarizability	57.26 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

8758066

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10582688

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3s,4s)-4-(2-hydroxyethyl)-2-methylidene-3-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-2-yl]oxy}methyl)cyclopentyl 4-hydroxybenzoate (NP0225418)

MOL for NP0225418 ((1s,3s,4s)-4-(2-hydroxyethyl)-2-methylidene-3-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-2-yl]oxy}methyl)cyclopentyl 4-hydroxybenzoate)

3D MOL for NP0225418 ((1s,3s,4s)-4-(2-hydroxyethyl)-2-methylidene-3-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-2-yl]oxy}methyl)cyclopentyl 4-hydroxybenzoate)

3D SDF for NP0225418 ((1s,3s,4s)-4-(2-hydroxyethyl)-2-methylidene-3-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-2-yl]oxy}methyl)cyclopentyl 4-hydroxybenzoate)

3D-SDF for NP0225418 ((1s,3s,4s)-4-(2-hydroxyethyl)-2-methylidene-3-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-2-yl]oxy}methyl)cyclopentyl 4-hydroxybenzoate)

PDB for NP0225418 ((1s,3s,4s)-4-(2-hydroxyethyl)-2-methylidene-3-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-2-yl]oxy}methyl)cyclopentyl 4-hydroxybenzoate)

3D PDB for NP0225418 ((1s,3s,4s)-4-(2-hydroxyethyl)-2-methylidene-3-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-2-yl]oxy}methyl)cyclopentyl 4-hydroxybenzoate)

SMILES for NP0225418 ((1s,3s,4s)-4-(2-hydroxyethyl)-2-methylidene-3-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-2-yl]oxy}methyl)cyclopentyl 4-hydroxybenzoate)

INCHI for NP0225418 ((1s,3s,4s)-4-(2-hydroxyethyl)-2-methylidene-3-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-2-yl]oxy}methyl)cyclopentyl 4-hydroxybenzoate)

Structure for NP0225418 ((1s,3s,4s)-4-(2-hydroxyethyl)-2-methylidene-3-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-2-yl]oxy}methyl)cyclopentyl 4-hydroxybenzoate)

3D Structure for NP0225418 ((1s,3s,4s)-4-(2-hydroxyethyl)-2-methylidene-3-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-2-yl]oxy}methyl)cyclopentyl 4-hydroxybenzoate)