NP-MRD: Showing NP-Card for 6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid (NP0164695)

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Record Information

Version

2.0

Created at

2022-09-02 23:37:39 UTC

Updated at

2022-09-02 23:37:39 UTC

NP-MRD ID

NP0164695

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Elatoside I 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. Elatoside I is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Elatoside I has been detected, but not quantified in, green vegetables. 6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid is found in Aralia elata, Calendula officinalis and Polyscias fruticosa. This could make elatoside I a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061312112D          

 67 74  0  0  0  0            999 V2000
    5.7160    2.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160    2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0008    0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203    0.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854    0.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873    2.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
M  END


  Mrv0541 05061312112D          

 67 74  0  0  0  0            999 V2000
    5.7160    2.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160    2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0008    1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3203    0.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854    0.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42 66  1  0  0  0  0
 43 44  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 60  1  0  0  0  0
 53 54  1  0  0  0  0
 53 67  1  0  0  0  0
 54 55  1  0  0  0  0
 54 58  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0164695

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C48H76O19/c1-43(2)14-16-48(42(60)61)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-37(67-40-33(56)31(54)29(52)24(20-50)63-40)35(34(57)36(66-41)38(58)59)65-39-32(55)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-57H,9-20H2,1-7H3,(H,58,59)(H,60,61)

> <INCHI_KEY>
YDZWHGJRWMQCDP-UHFFFAOYSA-N

> <FORMULA>
C48H76O19

> <MOLECULAR_WEIGHT>
957.1056

> <EXACT_MASS>
956.49808025

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
102.86850921739185

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-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-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
1.6026010343333343

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.7609467280709135

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.320550725410431

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678621636626149

> <JCHEM_POLAR_SURFACE_AREA>
312.05

> <JCHEM_REFRACTIVITY>
230.7318000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.03e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.670   5.571   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.670   4.031   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.335   3.261   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.335   1.719   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.065   1.069   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   1.721   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.066   0.453   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.003   5.568   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.000   4.031   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.563   3.199   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.336   4.028   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   3.258   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   1.721   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.334   0.951   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.338  -0.042   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.336  -0.591   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -1.362   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -0.589   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   0.951   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.669   2.488   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.326   7.519   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.337   6.339   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.347   7.519   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.335   1.719   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.949   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000  -0.589   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.335  -1.359   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.667  -0.591   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.667   0.951   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.002   1.719   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.334   0.949   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.668   1.721   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.002  -5.982   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.667  -5.212   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.332  -5.979   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.332  -7.519   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -5.336   4.031   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.002   3.261   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.667   4.031   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       1.335  -5.979   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.000  -5.209   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.000  -3.672   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.335  -2.901   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.667  -3.669   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.344  -2.540   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.332  -1.359   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.325  -2.540   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      10.670   0.951   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      10.670   2.488   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      12.004   3.258   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -9.335  -2.899   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -9.335  -1.362   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -10.670  -0.589   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -10.670   0.951   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -12.002   1.719   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -10.670   4.031   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -9.335   3.258   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -9.338   1.721   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -8.003   0.951   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -8.003  -0.591   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -6.668  -1.359   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -5.334  -0.589   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -3.999  -1.362   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -4.002  -2.899   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -2.667  -3.669   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -1.335  -2.899   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0     -12.004  -1.359   0.000  0.00  0.00           O+0
CONECT    1    2   22                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9   49                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10   14                                             
CONECT    7    6                                                            
CONECT    8    9   22                                                       
CONECT    9    3    8   10                                                  
CONECT   10    6    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14    6   13   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   46                                                  
CONECT   19   13   18   20   24                                             
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22    1    8   21   23                                             
CONECT   23   22                                                            
CONECT   24   19   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   46                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   63                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   38                                                  
CONECT   31   30   32   62                                                  
CONECT   32   31                                                            
CONECT   33   34                                                            
CONECT   34   33   35   65                                                  
CONECT   35   34   36   41                                                  
CONECT   36   35                                                            
CONECT   37   38                                                            
CONECT   38   30   37   39                                                  
CONECT   39   38                                                            
CONECT   40   41                                                            
CONECT   41   35   40   42                                                  
CONECT   42   41   43   66                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   46                                                            
CONECT   46   18   26   45   47                                             
CONECT   47   46                                                            
CONECT   48   49                                                            
CONECT   49    3   48   50                                                  
CONECT   50   49                                                            
CONECT   51   52                                                            
CONECT   52   51   53   60                                                  
CONECT   53   52   54   67                                                  
CONECT   54   53   55   58                                                  
CONECT   55   54                                                            
CONECT   56   57                                                            
CONECT   57   56   58                                                       
CONECT   58   54   57   59                                                  
CONECT   59   58   60                                                       
CONECT   60   52   59   61                                                  
CONECT   61   60   62                                                       
CONECT   62   31   61   63                                                  
CONECT   63   28   62   64                                                  
CONECT   64   63   65                                                       
CONECT   65   34   64   66                                                  
CONECT   66   42   65                                                       
CONECT   67   53                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  148    0
END

View in JSmol

Synonyms

Value	Source
1-Phenylethyl N-(2-diethylaminoethyl)carbamate	HMDB
6-[(8a-Carboxy-4,4,6a,6b,11,11,14b-heptamethyl-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-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylate	Generator
Elatoside I	MeSH

Chemical Formula

C₄₈H₇₆O₁₉

Average Mass

957.1056 Da

Monoisotopic Mass

956.49808 Da

IUPAC Name

6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-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-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O

InChI Identifier

InChI=1S/C48H76O19/c1-43(2)14-16-48(42(60)61)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-37(67-40-33(56)31(54)29(52)24(20-50)63-40)35(34(57)36(66-41)38(58)59)65-39-32(55)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-57H,9-20H2,1-7H3,(H,58,59)(H,60,61)

InChI Key

YDZWHGJRWMQCDP-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aralia elata	LOTUS Database	35616633
Calendula officinalis	LOTUS Database	35616633
Polyscias fruticosa	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
Fatty acyl glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Fatty acyl
Dicarboxylic acid or derivatives
Pyran
Hydroxy acid
Oxane
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
Carbonyl group
Organooxygen compound
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
logP	2.16	ALOGPS
logP	1.6	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	312.05 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	230.73 m³·mol⁻¹	ChemAxon
Polarizability	102.87 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

HMDB0031022

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB003016

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

14488082

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-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid (NP0164695)

MOL for NP0164695 (6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid)

3D MOL for NP0164695 (6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid)

3D SDF for NP0164695 (6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid)

3D-SDF for NP0164695 (6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid)

PDB for NP0164695 (6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid)

3D PDB for NP0164695 (6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid)

SMILES for NP0164695 (6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid)

INCHI for NP0164695 (6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid)

Structure for NP0164695 (6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid)

3D Structure for NP0164695 (6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid)