NP-MRD: Showing NP-Card for (2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide (NP0335847)

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Record Information

Version

2.0

Created at

2024-09-11 03:31:24 UTC

Updated at

2024-09-11 03:31:24 UTC

NP-MRD ID

NP0335847

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide

Description

Based on a literature review very few articles have been published on (2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262306032D          

 58 64  0  0  0  0            999 V2000
    1.6052    6.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9672    3.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1762    2.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515    1.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383    4.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2528    4.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196    5.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2528    1.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383    2.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196    4.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8907    3.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051    3.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8907    5.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6817    3.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4630    1.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051    6.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1762    4.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8907    4.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3962    3.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4630    2.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527    3.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9672    2.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1775    3.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1775    3.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2540    2.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2540    3.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4630    4.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5396    1.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5396    3.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3962    2.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5396    4.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485    3.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8251    2.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2120    1.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196    3.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9672    3.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1762    3.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383    3.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6817    1.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6052    4.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1775    1.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1106    3.5294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8920    2.7044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8920    4.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9685    1.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9685    3.5294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4630    5.1794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5396    1.0544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8251    4.7669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2541    4.7669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0245    1.3907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9299    0.4721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196    3.1169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486    3.1169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8251    3.1169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1106    1.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0341    4.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383    3.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 12 11  1  0  0  0  0
 16  1  2  0  0  0  0
 16  7  1  0  0  0  0
 16 13  1  0  0  0  0
 17  5  2  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21  6  1  0  0  0  0
 22  8  1  0  0  0  0
 23 20  1  0  0  0  0
 24 23  1  0  0  0  0
 26 25  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 19  1  0  0  0  0
 31 29  1  0  0  0  0
 32 27  1  0  0  0  0
 33 28  1  0  0  0  0
 36  2  1  0  0  0  0
 36 14  1  0  0  0  0
 36 21  1  0  0  0  0
 36 22  1  0  0  0  0
 37  3  1  0  0  0  0
 37 11  1  0  0  0  0
 37 17  1  0  0  0  0
 38  9  1  0  0  0  0
 38 21  1  0  0  0  0
 38 37  1  0  0  0  0
 39  4  1  0  0  0  0
 39 22  1  0  0  0  0
 39 30  1  0  0  0  0
 39 34  1  0  0  0  0
 40 10  1  0  0  0  0
 40 12  1  0  0  0  0
 40 18  1  0  0  0  0
 40 35  1  0  0  0  0
 41 15  1  0  0  0  0
 42 19  1  0  0  0  0
 43 23  1  0  0  0  0
 44 24  1  0  0  0  0
 45 25  1  0  0  0  0
 46 26  1  0  0  0  0
 47 27  1  0  0  0  0
 48 28  1  0  0  0  0
 49 31  2  0  0  0  0
 50 31  1  0  0  0  0
 51 34  2  0  0  0  0
 52 34  1  0  0  0  0
 53 35  2  0  0  0  0
 54 20  1  0  0  0  0
 54 32  1  0  0  0  0
 55 29  1  0  0  0  0
 55 33  1  0  0  0  0
 56 30  1  0  0  0  0
 56 33  1  0  0  0  0
 57 32  1  0  0  0  0
 57 35  1  0  0  0  0
 38 58  1  0  0  0  0
M  END


  Mrv2104 05262306032D          

 58 64  0  0  0  0            999 V2000
    1.6052    6.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9672    3.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1762    2.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515    1.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383    4.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2528    4.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196    5.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2528    1.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383    2.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196    4.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8907    3.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051    3.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8907    5.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6817    3.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4630    1.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051    6.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1762    4.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8907    4.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3962    3.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4630    2.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527    3.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9672    2.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1775    3.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1775    3.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2540    2.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2540    3.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4630    4.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5396    1.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3962    2.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5396    4.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485    3.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8251    2.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2120    1.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196    3.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9672    3.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1762    3.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383    3.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6817    1.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6052    4.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1775    1.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1106    3.5294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8920    2.7044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8920    4.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9685    1.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9685    3.5294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4630    5.1794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5396    1.0544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8251    4.7669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2541    4.7669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0245    1.3907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9299    0.4721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196    3.1169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8251    3.1169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1106    1.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0341    4.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383    3.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 12 11  1  0  0  0  0
 16  1  2  0  0  0  0
 16  7  1  0  0  0  0
 16 13  1  0  0  0  0
 17  5  2  0  0  0  0
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 21  6  1  0  0  0  0
 22  8  1  0  0  0  0
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 29 26  1  0  0  0  0
 30 19  1  0  0  0  0
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 36  2  1  0  0  0  0
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 37  3  1  0  0  0  0
 37 11  1  0  0  0  0
 37 17  1  0  0  0  0
 38  9  1  0  0  0  0
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 39  4  1  0  0  0  0
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 43 23  1  0  0  0  0
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 46 26  1  0  0  0  0
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 49 31  2  0  0  0  0
 50 31  1  0  0  0  0
 51 34  2  0  0  0  0
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 53 35  2  0  0  0  0
 54 20  1  0  0  0  0
 54 32  1  0  0  0  0
 55 29  1  0  0  0  0
 55 33  1  0  0  0  0
 56 30  1  0  0  0  0
 56 33  1  0  0  0  0
 57 32  1  0  0  0  0
 57 35  1  0  0  0  0
 38 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335847

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC12CC(O)C(OC3OC(C(O)C(O)C3O)C(O)=O)C(C)(C1CCC1(C)C2CC=C2C3CC(=C)CCC3(CCC12C)C(=O)OC1OC(CO)C(O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C41H60O17/c1-17-8-11-41(36(54)58-33-28(48)25(45)24(44)21(16-42)55-33)13-12-38(3)18(19(41)14-17)6-7-22-37(2)15-20(43)31(40(5,35(52)53)23(37)9-10-39(22,38)4)57-34-29(49)26(46)27(47)30(56-34)32(50)51/h6,19-31,33-34,42-49H,1,7-16H2,2-5H3,(H,50,51)(H,52,53)

> <INCHI_KEY>
UDJQXYVUQBGNDM-UHFFFAOYNA-N

> <FORMULA>
C41H60O17

> <MOLECULAR_WEIGHT>
824.914

> <EXACT_MASS>
824.383050472

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
86.1053297124915

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
0.34530029333333434

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.224303357784965

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.253998946850897

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6790186048825926

> <JCHEM_POLAR_SURFACE_AREA>
290.43

> <JCHEM_REFRACTIVITY>
196.71750000000011

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       2.996  12.748   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.672   7.358   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.329   5.048   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.016   2.328   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.005   8.898   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.339   8.128   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.330  10.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.339   3.508   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.005   4.278   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.330   8.898   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.663   5.818   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.996   6.588   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.663  10.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.006   6.588   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.331   3.508   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.996  11.208   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.329   8.128   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.663   8.898   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.340   5.818   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.331   5.048   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.338   6.588   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.672   4.278   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.665   5.818   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.665   7.358   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -11.674   4.278   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -11.674   5.818   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.331   8.128   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.341   3.508   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.341   6.588   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.340   4.278   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -10.341   8.128   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.997   7.358   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.007   4.278   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.996   2.328   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.330   7.358   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.672   5.818   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.329   6.588   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.005   5.818   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.006   3.508   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.996   8.128   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.665   2.738   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -7.673   6.588   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      10.998   5.048   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      10.998   8.128   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -13.008   3.508   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -13.008   6.588   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       8.331   9.668   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -10.341   1.968   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -9.007   8.898   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -11.674   8.898   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -7.512   2.596   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -5.469   0.881   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       4.330   5.818   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       6.997   5.818   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -9.007   5.818   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -7.673   3.508   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       5.664   8.128   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -1.005   7.358   0.000  0.00  0.00           C+0
CONECT    1   16                                                            
CONECT    2   36                                                            
CONECT    3   37                                                            
CONECT    4   39                                                            
CONECT    5    6   17                                                       
CONECT    6    5   21                                                       
CONECT    7   10   16                                                       
CONECT    8    9   22                                                       
CONECT    9    8   38                                                       
CONECT   10    7   40                                                       
CONECT   11   12   37                                                       
CONECT   12   11   40                                                       
CONECT   13   16   18                                                       
CONECT   14   19   36                                                       
CONECT   15   20   41                                                       
CONECT   16    1    7   13                                                  
CONECT   17    5   18   37                                                  
CONECT   18   13   17   40                                                  
CONECT   19   14   30   42                                                  
CONECT   20   15   23   54                                                  
CONECT   21    6   36   38                                                  
CONECT   22    8   36   39                                                  
CONECT   23   20   24   43                                                  
CONECT   24   23   27   44                                                  
CONECT   25   26   28   45                                                  
CONECT   26   25   29   46                                                  
CONECT   27   24   32   47                                                  
CONECT   28   25   33   48                                                  
CONECT   29   26   31   55                                                  
CONECT   30   19   39   56                                                  
CONECT   31   29   49   50                                                  
CONECT   32   27   54   57                                                  
CONECT   33   28   55   56                                                  
CONECT   34   39   51   52                                                  
CONECT   35   40   53   57                                                  
CONECT   36    2   14   21   22                                             
CONECT   37    3   11   17   38                                             
CONECT   38    9   21   37   58                                             
CONECT   39    4   22   30   34                                             
CONECT   40   10   12   18   35                                             
CONECT   41   15                                                            
CONECT   42   19                                                            
CONECT   43   23                                                            
CONECT   44   24                                                            
CONECT   45   25                                                            
CONECT   46   26                                                            
CONECT   47   27                                                            
CONECT   48   28                                                            
CONECT   49   31                                                            
CONECT   50   31                                                            
CONECT   51   34                                                            
CONECT   52   34                                                            
CONECT   53   35                                                            
CONECT   54   20   32                                                       
CONECT   55   29   33                                                       
CONECT   56   30   33                                                       
CONECT   57   32   35                                                       
CONECT   58   38                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  128    0
END

View in JSmol

Synonyms

Value	Source
(2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-Oate 3-glucuronide	Generator

Chemical Formula

C₄₁H₆₀O₁₇

Average Mass

824.9140 Da

Monoisotopic Mass

824.38305 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC12CC(O)C(OC3OC(C(O)C(O)C3O)C(O)=O)C(C)(C1CCC1(C)C2CC=C2C3CC(=C)CCC3(CCC12C)C(=O)OC1OC(CO)C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1/C41H60O17/c1-17-8-11-41(36(54)58-33-28(48)25(45)24(44)21(16-42)55-33)13-12-38(3)18(19(41)14-17)6-7-22-37(2)15-20(43)31(40(5,35(52)53)23(37)9-10-39(22,38)4)57-34-29(49)26(46)27(47)30(56-34)32(50)51/h6,19-31,33-34,42-49H,1,7-16H2,2-5H3,(H,50,51)(H,52,53)

InChI Key

UDJQXYVUQBGNDM-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	0.35	ChemAxon
pKa (Strongest Acidic)	3.25	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	290.43 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	196.72 m³·mol⁻¹	ChemAxon
Polarizability	86.11 Å³	ChemAxon
Number of Rings	7	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide (NP0335847)

MOL for NP0335847 ((2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide)

3D MOL for NP0335847 ((2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide)

3D SDF for NP0335847 ((2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide)

3D-SDF for NP0335847 ((2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide)

PDB for NP0335847 ((2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide)

3D PDB for NP0335847 ((2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide)

SMILES for NP0335847 ((2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide)

INCHI for NP0335847 ((2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide)

Structure for NP0335847 ((2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide)

3D Structure for NP0335847 ((2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide)