NP-MRD: Showing NP-Card for [2-hydroxy-6-(1-{9-hydroxy-2-[5'-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-3'-[(5-methoxy-6-methyloxan-2-yl)oxy]-2-methyl-[2,2'-bioxolan]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}ethyl)-4,5-dimethoxy-3-methyloxan-2-yl]acetic acid (NP0245381)

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Record Information

Version

2.0

Created at

2022-09-07 06:26:51 UTC

Updated at

2022-09-07 06:26:51 UTC

NP-MRD ID

NP0245381

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[2-hydroxy-6-(1-{9-hydroxy-2-[5'-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-3'-[(5-methoxy-6-methyloxan-2-yl)oxy]-2-methyl-[2,2'-bioxolan]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}ethyl)-4,5-dimethoxy-3-methyloxan-2-yl]acetic acid

Description

2-[2-Hydroxy-6-(1-{9-hydroxy-2-[5'-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-3'-[(5-methoxy-6-methyloxan-2-yl)oxy]-2-methyl-[2,2'-bioxolane]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]Decan-7-yl}ethyl)-4,5-dimethoxy-3-methyloxan-2-yl]acetic acid belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. [2-hydroxy-6-(1-{9-hydroxy-2-[5'-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-3'-[(5-methoxy-6-methyloxan-2-yl)oxy]-2-methyl-[2,2'-bioxolan]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}ethyl)-4,5-dimethoxy-3-methyloxan-2-yl]acetic acid is found in Nonomuraea rubra. Based on a literature review very few articles have been published on 2-[2-hydroxy-6-(1-{9-hydroxy-2-[5'-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-3'-[(5-methoxy-6-methyloxan-2-yl)oxy]-2-methyl-[2,2'-bioxolane]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]Decan-7-yl}ethyl)-4,5-dimethoxy-3-methyloxan-2-yl]acetic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072208262D          

 62 68  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309072208262D          

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M  END
> <DATABASE_ID>
NP0245381

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CCC(OC2CC(OC2C2(C)CCC(O2)C2(C)CCC3(CC(O)C(C)C(O3)C(C)C3OC(O)(CC(O)=O)C(C)C(OC)C3OC)O2)C2OC(C)(O)C(C)CC2C)OC1C

> <INCHI_IDENTIFIER>
InChI=1S/C46H78O16/c1-23-19-24(2)44(9,50)59-36(23)31-20-32(56-35-14-13-30(52-10)28(6)55-35)41(57-31)43(8)16-15-33(58-43)42(7)17-18-45(62-42)21-29(47)25(3)37(60-45)26(4)38-40(54-12)39(53-11)27(5)46(51,61-38)22-34(48)49/h23-33,35-41,47,50-51H,13-22H2,1-12H3,(H,48,49)

> <INCHI_KEY>
WXGIIUXDDORBHJ-UHFFFAOYSA-N

> <FORMULA>
C46H78O16

> <MOLECULAR_WEIGHT>
887.114

> <EXACT_MASS>
886.528986432

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
94.96932627393335

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-hydroxy-6-(1-{9-hydroxy-2-[5'-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-3'-[(5-methoxy-6-methyloxan-2-yl)oxy]-2-methyl-[2,2'-bioxolane]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}ethyl)-4,5-dimethoxy-3-methyloxan-2-yl]acetic acid

> <JCHEM_LOGP>
4.839033713999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.601708936684355

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.007434245503993

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9289581892304097

> <JCHEM_POLAR_SURFACE_AREA>
199.51999999999995

> <JCHEM_REFRACTIVITY>
221.7366000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[2-hydroxy-6-(1-{9-hydroxy-2-[5'-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-3'-[(5-methoxy-6-methyloxan-2-yl)oxy]-2-methyl-[2,2'-bioxolane]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}ethyl)-4,5-dimethoxy-3-methyloxan-2-yl]acetic acid

> <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                                  
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HETATM   28  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.320  -1.506   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.465   2.016   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.140   2.104   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.680   2.104   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.450   3.437   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.450   0.770   0.000  0.00  0.00           C+0
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HETATM   38  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.450  -1.897   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.990  -1.897   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.680  -3.231   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.450  -4.565   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.680  -5.898   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.127  -6.425   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.412  -7.415   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.592  -8.405   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.039  -7.878   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       5.325  -9.921   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       3.140  -5.898   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.370  -7.232   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.370  -4.565   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       0.830  -4.565   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       0.060  -3.231   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.140  -3.231   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       2.370  -1.897   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       0.830  -1.897   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       3.140  -0.564   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       1.465  -0.476   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -2.562  -0.983   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -7.544  -5.036   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -8.789  -5.941   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -8.629  -7.472   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   61                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   60                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   22                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   21                                                  
CONECT   11   10   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   11   20                                                  
CONECT   20   19                                                            
CONECT   21   10   22                                                       
CONECT   22   21    8   23                                                  
CONECT   23   22   24   25   59                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   59                                                  
CONECT   28   27   29   30   58                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   57   58                                             
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   57                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   54                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45   49                                             
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   43   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   54                                                  
CONECT   52   51   53                                                       
CONECT   53   52                                                            
CONECT   54   51   41   55                                                  
CONECT   55   54   56                                                       
CONECT   56   55                                                            
CONECT   57   38   32                                                       
CONECT   58   32   28                                                       
CONECT   59   27   23                                                       
CONECT   60    6   61                                                       
CONECT   61   60    3   62                                                  
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  136    0
END

View in JSmol

Synonyms

Value	Source
2-[2-Hydroxy-6-(1-{9-hydroxy-2-[5'-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-3'-[(5-methoxy-6-methyloxan-2-yl)oxy]-2-methyl-[2,2'-bioxolane]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}ethyl)-4,5-dimethoxy-3-methyloxan-2-yl]acetate	Generator

Chemical Formula

C₄₆H₇₈O₁₆

Average Mass

887.1140 Da

Monoisotopic Mass

886.52899 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1CCC(OC2CC(OC2C2(C)CCC(O2)C2(C)CCC3(CC(O)C(C)C(O3)C(C)C3OC(O)(CC(O)=O)C(C)C(OC)C3OC)O2)C2OC(C)(O)C(C)CC2C)OC1C

InChI Identifier

InChI=1S/C46H78O16/c1-23-19-24(2)44(9,50)59-36(23)31-20-32(56-35-14-13-30(52-10)28(6)55-35)41(57-31)43(8)16-15-33(58-43)42(7)17-18-45(62-42)21-29(47)25(3)37(60-45)26(4)38-40(54-12)39(53-11)27(5)46(51,61-38)22-34(48)49/h23-33,35-41,47,50-51H,13-22H2,1-12H3,(H,48,49)

InChI Key

WXGIIUXDDORBHJ-UHFFFAOYSA-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
Nonomuraea rubra	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

C-glycosyl compounds

Alternative Parents

Substituents

C-glycosyl compound
Ketal
Oxane
Monosaccharide
Tetrahydrofuran
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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

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

162959557

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [2-hydroxy-6-(1-{9-hydroxy-2-[5'-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-3'-[(5-methoxy-6-methyloxan-2-yl)oxy]-2-methyl-[2,2'-bioxolan]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}ethyl)-4,5-dimethoxy-3-methyloxan-2-yl]acetic acid (NP0245381)

MOL for NP0245381 ([2-hydroxy-6-(1-{9-hydroxy-2-[5'-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-3'-[(5-methoxy-6-methyloxan-2-yl)oxy]-2-methyl-[2,2'-bioxolan]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}ethyl)-4,5-dimethoxy-3-methyloxan-2-yl]acetic acid)

3D MOL for NP0245381 ([2-hydroxy-6-(1-{9-hydroxy-2-[5'-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-3'-[(5-methoxy-6-methyloxan-2-yl)oxy]-2-methyl-[2,2'-bioxolan]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}ethyl)-4,5-dimethoxy-3-methyloxan-2-yl]acetic acid)

3D SDF for NP0245381 ([2-hydroxy-6-(1-{9-hydroxy-2-[5'-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-3'-[(5-methoxy-6-methyloxan-2-yl)oxy]-2-methyl-[2,2'-bioxolan]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}ethyl)-4,5-dimethoxy-3-methyloxan-2-yl]acetic acid)

3D-SDF for NP0245381 ([2-hydroxy-6-(1-{9-hydroxy-2-[5'-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-3'-[(5-methoxy-6-methyloxan-2-yl)oxy]-2-methyl-[2,2'-bioxolan]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}ethyl)-4,5-dimethoxy-3-methyloxan-2-yl]acetic acid)

PDB for NP0245381 ([2-hydroxy-6-(1-{9-hydroxy-2-[5'-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-3'-[(5-methoxy-6-methyloxan-2-yl)oxy]-2-methyl-[2,2'-bioxolan]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}ethyl)-4,5-dimethoxy-3-methyloxan-2-yl]acetic acid)

3D PDB for NP0245381 ([2-hydroxy-6-(1-{9-hydroxy-2-[5'-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-3'-[(5-methoxy-6-methyloxan-2-yl)oxy]-2-methyl-[2,2'-bioxolan]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}ethyl)-4,5-dimethoxy-3-methyloxan-2-yl]acetic acid)

SMILES for NP0245381 ([2-hydroxy-6-(1-{9-hydroxy-2-[5'-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-3'-[(5-methoxy-6-methyloxan-2-yl)oxy]-2-methyl-[2,2'-bioxolan]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}ethyl)-4,5-dimethoxy-3-methyloxan-2-yl]acetic acid)

INCHI for NP0245381 ([2-hydroxy-6-(1-{9-hydroxy-2-[5'-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-3'-[(5-methoxy-6-methyloxan-2-yl)oxy]-2-methyl-[2,2'-bioxolan]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}ethyl)-4,5-dimethoxy-3-methyloxan-2-yl]acetic acid)

Structure for NP0245381 ([2-hydroxy-6-(1-{9-hydroxy-2-[5'-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-3'-[(5-methoxy-6-methyloxan-2-yl)oxy]-2-methyl-[2,2'-bioxolan]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}ethyl)-4,5-dimethoxy-3-methyloxan-2-yl]acetic acid)

3D Structure for NP0245381 ([2-hydroxy-6-(1-{9-hydroxy-2-[5'-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-3'-[(5-methoxy-6-methyloxan-2-yl)oxy]-2-methyl-[2,2'-bioxolan]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}ethyl)-4,5-dimethoxy-3-methyloxan-2-yl]acetic acid)