NP-MRD: Showing NP-Card for [(2r,3s,4s)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl 3-[(2r)-2-hydroxy-3-methoxy-3-oxopropyl]benzoate (NP0279949)

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Record Information

Version

2.0

Created at

2022-09-09 05:31:29 UTC

Updated at

2022-09-09 05:31:29 UTC

NP-MRD ID

NP0279949

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3s,4s)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl 3-[(2r)-2-hydroxy-3-methoxy-3-oxopropyl]benzoate

Description

[(2R,3S,4S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl 3-[(2R)-2-hydroxy-3-methoxy-3-oxopropyl]benzoate belongs to the class of organic compounds known as 7,9'-epoxylignans. These are lignans that contain the 7,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries a phenyl group, a methyl group, and a benzyl group at the 2-, 3-, 4-position, respectively. [(2r,3s,4s)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl 3-[(2r)-2-hydroxy-3-methoxy-3-oxopropyl]benzoate is found in Hyoscyamus niger. Based on a literature review very few articles have been published on [(2R,3S,4S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl 3-[(2R)-2-hydroxy-3-methoxy-3-oxopropyl]benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092207312D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309092207312D          

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    2.6081   -2.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -0.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653    0.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522    0.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 20 28  1  0  0  0  0
 18 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 17 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 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
 32 40  1  0  0  0  0
 12 41  2  0  0  0  0
  8 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0279949

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@H](O)CC1=CC=CC(=C1)C(=O)OC[C@@H]1[C@H](CC2=CC=C(O)C(OC)=C2)CO[C@H]1C1=CC=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H34O10/c1-37-27-14-19(7-9-24(27)32)12-22-16-40-29(20-8-10-25(33)28(15-20)38-2)23(22)17-41-30(35)21-6-4-5-18(11-21)13-26(34)31(36)39-3/h4-11,14-15,22-23,26,29,32-34H,12-13,16-17H2,1-3H3/t22-,23-,26-,29+/m1/s1

> <INCHI_KEY>
ZQLBLDNJYXBSPV-ODQFMULZSA-N

> <FORMULA>
C31H34O10

> <MOLECULAR_WEIGHT>
566.603

> <EXACT_MASS>
566.215197295

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
60.04981258731326

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl 3-[(2R)-2-hydroxy-3-methoxy-3-oxopropyl]benzoate

> <JCHEM_LOGP>
4.157755253333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.42087665642469

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.750669373996336

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8534395687083682

> <JCHEM_POLAR_SURFACE_AREA>
140.98

> <JCHEM_REFRACTIVITY>
149.18549999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl 3-[(2R)-2-hydroxy-3-methoxy-3-oxopropyl]benzoate

> <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  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.044  -2.739   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.189  -3.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.653  -3.294   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.798  -4.324   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.478  -5.831   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.622  -6.861   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.013  -6.307   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.693  -7.813   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.837  -8.843   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.868  -5.276   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.564  -4.680   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.088  -3.215   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.377  -2.739   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.521  -3.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.986  -3.294   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.306  -1.788   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.771  -1.312   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.162  -0.757   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.482   0.749   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.337   1.780   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.697  -1.233   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   41                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   41                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   31                                                  
CONECT   18   17   19   29                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   20                                                       
CONECT   29   18   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   17   32                                                  
CONECT   32   31   33   40                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   32                                                       
CONECT   41   12    8                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

View in JSmol

Synonyms

Value	Source
[(2R,3S,4S)-2-(4-Hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl 3-[(2R)-2-hydroxy-3-methoxy-3-oxopropyl]benzoic acid	Generator

Chemical Formula

C₃₁H₃₄O₁₀

Average Mass

566.6030 Da

Monoisotopic Mass

566.21520 Da

IUPAC Name

[(2R,3S,4S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl 3-[(2R)-2-hydroxy-3-methoxy-3-oxopropyl]benzoate

Traditional Name

[(2R,3S,4S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl 3-[(2R)-2-hydroxy-3-methoxy-3-oxopropyl]benzoate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@H](O)CC1=CC=CC(=C1)C(=O)OC[C@@H]1[C@H](CC2=CC=C(O)C(OC)=C2)CO[C@H]1C1=CC=C(O)C(OC)=C1

InChI Identifier

InChI=1S/C31H34O10/c1-37-27-14-19(7-9-24(27)32)12-22-16-40-29(20-8-10-25(33)28(15-20)38-2)23(22)17-41-30(35)21-6-4-5-18(11-21)13-26(34)31(36)39-3/h4-11,14-15,22-23,26,29,32-34H,12-13,16-17H2,1-3H3/t22-,23-,26-,29+/m1/s1

InChI Key

ZQLBLDNJYXBSPV-ODQFMULZSA-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
Hyoscyamus niger	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7,9'-epoxylignans. These are lignans that contain the 7,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries a phenyl group, a methyl group, and a benzyl group at the 2-, 3-, 4-position, respectively.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Tetrahydrofuran lignans

Direct Parent

7,9'-epoxylignans

Alternative Parents

Substituents

7,9p-epoxylignan
Methoxyphenol
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
Phenol ether
Anisole
Benzoyl
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Fatty acid ester
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Methyl ester
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Ether
Oxacycle
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Alcohol
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	4.16	ChemAxon
pKa (Strongest Acidic)	9.75	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	140.98 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	149.19 m³·mol⁻¹	ChemAxon
Polarizability	60.05 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

163067940

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3s,4s)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl 3-[(2r)-2-hydroxy-3-methoxy-3-oxopropyl]benzoate (NP0279949)

MOL for NP0279949 ([(2r,3s,4s)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl 3-[(2r)-2-hydroxy-3-methoxy-3-oxopropyl]benzoate)

3D MOL for NP0279949 ([(2r,3s,4s)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl 3-[(2r)-2-hydroxy-3-methoxy-3-oxopropyl]benzoate)

3D SDF for NP0279949 ([(2r,3s,4s)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl 3-[(2r)-2-hydroxy-3-methoxy-3-oxopropyl]benzoate)

3D-SDF for NP0279949 ([(2r,3s,4s)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl 3-[(2r)-2-hydroxy-3-methoxy-3-oxopropyl]benzoate)

PDB for NP0279949 ([(2r,3s,4s)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl 3-[(2r)-2-hydroxy-3-methoxy-3-oxopropyl]benzoate)

3D PDB for NP0279949 ([(2r,3s,4s)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl 3-[(2r)-2-hydroxy-3-methoxy-3-oxopropyl]benzoate)

SMILES for NP0279949 ([(2r,3s,4s)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl 3-[(2r)-2-hydroxy-3-methoxy-3-oxopropyl]benzoate)

INCHI for NP0279949 ([(2r,3s,4s)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl 3-[(2r)-2-hydroxy-3-methoxy-3-oxopropyl]benzoate)

Structure for NP0279949 ([(2r,3s,4s)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl 3-[(2r)-2-hydroxy-3-methoxy-3-oxopropyl]benzoate)

3D Structure for NP0279949 ([(2r,3s,4s)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl 3-[(2r)-2-hydroxy-3-methoxy-3-oxopropyl]benzoate)