NP-MRD: Showing NP-Card for 6-[(8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid (NP0318686)

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Record Information

Version

2.0

Created at

2022-09-11 19:19:41 UTC

Updated at

2022-09-11 19:19:42 UTC

NP-MRD ID

NP0318686

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[(8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

Description

Quillaic acid 3-[xylosyl-(1->3)-[galactosyl-(1->2)]-glucuronide] belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Quillaic acid 3--glucuronide] is a constituent of Quillaja saponaria (soap-bark tree). 6-[(8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid is found in Gypsophila oldhamiana, Gypsophila paniculata and Silene vulgaris. Quillaic acid 3-[xylosyl-(1->3)-[galactosyl-(1->2)]-glucuronide] is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241211282D          

 67 74  0  0  0  0            999 V2000
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M  END


  Mrv0541 02241211282D          

 67 74  0  0  0  0            999 V2000
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 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 37 42  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 39 47  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 41 48  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 47 57  1  0  0  0  0
 47 58  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 50 53  1  0  0  0  0
 50 56  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 53 55  1  0  0  0  0
 57 59  1  0  0  0  0
 58 62  1  0  0  0  0
 58 65  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 60 62  1  0  0  0  0
 60 63  1  0  0  0  0
 61 67  1  0  0  0  0
 62 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0318686

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C47H72O20/c1-42(2)13-14-47(41(60)61)21(15-42)20-7-8-25-43(3)11-10-27(44(4,19-49)24(43)9-12-45(25,5)46(20,6)16-26(47)51)64-40-36(67-39-32(56)30(54)29(53)23(17-48)63-39)34(33(57)35(66-40)37(58)59)65-38-31(55)28(52)22(50)18-62-38/h7,19,21-36,38-40,48,50-57H,8-18H2,1-6H3,(H,58,59)(H,60,61)

> <INCHI_KEY>
KUOJCJXXMJCHIN-UHFFFAOYSA-N

> <FORMULA>
C47H72O20

> <MOLECULAR_WEIGHT>
957.0626

> <EXACT_MASS>
956.461694744

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
100.2300717026156

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
0.03520125600000126

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.628651225284137

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.261831324607864

> <JCHEM_PKA_STRONGEST_BASIC>
-3.672686773180174

> <JCHEM_POLAR_SURFACE_AREA>
329.12

> <JCHEM_REFRACTIVITY>
227.07660000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.299  -0.997   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.299  -2.537   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.036  -0.227   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.036  -3.307   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.631  -3.307   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.371  -0.997   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.371  -2.537   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.955  -4.488   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.027  -4.488   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.966  -2.537   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.703  -3.307   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.498  -5.933   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.703  -0.227   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.371   0.543   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.038  -2.537   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.038  -0.997   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.703   1.313   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.370  -0.227   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.370   1.313   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.704  -0.997   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.370  -1.767   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.038   2.083   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.704   2.083   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.039  -0.227   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.039   1.313   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.704   3.623   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.371  -0.997   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.371   2.083   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.772   0.312   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.371   3.623   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.531  -0.997   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      11.034   1.195   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.039   4.393   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.048   5.574   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.027   5.574   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.966  -0.997   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.300  -3.307   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.300  -0.227   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.631  -0.227   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -6.632  -0.997   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.300   1.775   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -6.668  -2.504   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -8.080  -0.471   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -8.106  -3.335   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -8.106  -4.847   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -9.463  -2.537   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.631   1.313   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.033   2.776   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -7.033   4.316   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -8.368   2.006   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -8.368   5.086   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -9.700   4.316   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -9.700   2.776   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -11.034   5.086   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -11.034   2.006   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -8.368   0.466   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -3.966   2.083   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -1.299   2.083   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -3.966   3.623   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -2.631   4.393   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -5.300   4.393   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -1.299   3.623   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -2.631   5.933   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       0.036   4.393   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       0.036   1.313   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       4.807  -2.332   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -5.300   5.933   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4    5                                                  
CONECT    3    1    6                                                       
CONECT    4    2    7    8    9                                             
CONECT    5    2   10                                                       
CONECT    6    3    7   13   14                                             
CONECT    7    4    6   11                                                  
CONECT    8    4                                                            
CONECT    9    4   12                                                       
CONECT   10    5   36   37                                                  
CONECT   11    7   15                                                       
CONECT   12    9                                                            
CONECT   13    6   16   17                                                  
CONECT   14    6                                                            
CONECT   15   11   16                                                       
CONECT   16   13   15   18   66                                             
CONECT   17   13   22                                                       
CONECT   18   16   19   20   21                                             
CONECT   19   18   22   23                                                  
CONECT   20   18   24                                                       
CONECT   21   18                                                            
CONECT   22   17   19                                                       
CONECT   23   19   25   26                                                  
CONECT   24   20   25   27                                                  
CONECT   25   23   24   28   29                                             
CONECT   26   23   33                                                       
CONECT   27   24                                                            
CONECT   28   25   30                                                       
CONECT   29   25   31   32                                                  
CONECT   30   28   33                                                       
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   26   30   34   35                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   10   38   39                                                  
CONECT   37   10   42                                                       
CONECT   38   36   40   41                                                  
CONECT   39   36   47                                                       
CONECT   40   38   42   43                                                  
CONECT   41   38   48                                                       
CONECT   42   37   40   44                                                  
CONECT   43   40                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   39   57   58                                                  
CONECT   48   41   49   50                                                  
CONECT   49   48   51                                                       
CONECT   50   48   53   56                                                  
CONECT   51   49   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   50   52   55                                                  
CONECT   54   52                                                            
CONECT   55   53                                                            
CONECT   56   50                                                            
CONECT   57   47   59                                                       
CONECT   58   47   62   65                                                  
CONECT   59   57   60   61                                                  
CONECT   60   59   62   63                                                  
CONECT   61   59   67                                                       
CONECT   62   58   60   64                                                  
CONECT   63   60                                                            
CONECT   64   62                                                            
CONECT   65   58                                                            
CONECT   66   16                                                            
CONECT   67   61                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  148    0
END

View in JSmol

Synonyms

Value	Source
Quillaate 3-[xylosyl-(1->3)-[galactosyl-(1->2)]-glucuronide]	Generator
6-[(8a-Carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylate	Generator

Chemical Formula

C₄₇H₇₂O₂₀

Average Mass

957.0626 Da

Monoisotopic Mass

956.46169 Da

IUPAC Name

6-[(8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2C1)C(O)=O

InChI Identifier

InChI=1S/C47H72O20/c1-42(2)13-14-47(41(60)61)21(15-42)20-7-8-25-43(3)11-10-27(44(4,19-49)24(43)9-12-45(25,5)46(20,6)16-26(47)51)64-40-36(67-39-32(56)30(54)29(53)23(17-48)63-39)34(33(57)35(66-40)37(58)59)65-38-31(55)28(52)22(50)18-62-38/h7,19,21-36,38-40,48,50-57H,8-18H2,1-6H3,(H,58,59)(H,60,61)

InChI Key

KUOJCJXXMJCHIN-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Gypsophila oldhamiana	LOTUS Database	35616633
Gypsophila paniculata	LOTUS Database	35616633
Silene vulgaris	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Oligosaccharide
Steroid
Fatty acyl glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Pyran
Oxane
Fatty acyl
Hydroxy acid
Dicarboxylic acid or derivatives
Cyclic alcohol
Secondary alcohol
Organoheterocyclic compound
Polyol
Oxacycle
Carboxylic acid derivative
Acetal
Carboxylic acid
Primary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Aldehyde
Organooxygen compound
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
logP	1.46	ALOGPS
logP	0.035	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.26	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	329.12 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	227.08 m³·mol⁻¹	ChemAxon
Polarizability	100.23 Å³	ChemAxon
Number of Rings	8	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

HMDB0033406

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB011440

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

73820821

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-[(8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid (NP0318686)

MOL for NP0318686 (6-[(8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid)

3D MOL for NP0318686 (6-[(8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid)

3D SDF for NP0318686 (6-[(8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid)

3D-SDF for NP0318686 (6-[(8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid)

PDB for NP0318686 (6-[(8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid)

3D PDB for NP0318686 (6-[(8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid)

SMILES for NP0318686 (6-[(8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid)

INCHI for NP0318686 (6-[(8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid)

Structure for NP0318686 (6-[(8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid)

3D Structure for NP0318686 (6-[(8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid)