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Details

Stereochemistry ABSOLUTE
Molecular Formula C30H48O10
Molecular Weight 568.6961
Optical Activity UNSPECIFIED
Defined Stereocenters 15 / 15
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of URSODEOXYCHOLIC ACID 3-O-.BETA.-D-GLUCOPYRANOSIDURONIDE

SMILES

[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@]5([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)[C@H](C)CCC(O)=O

InChI

InChIKey=GDNGOAUIUTXUES-HRDSWUDVSA-N
InChI=1S/C30H48O10/c1-14(4-7-21(32)33)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-16(12-15(29)13-20(22)31)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-20,22-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1

HIDE SMILES / InChI

Molecular Formula C30H48O10
Molecular Weight 568.6961
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 15 / 15
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 18:19:53 UTC 2023
Edited
by admin
on Sat Dec 16 18:19:53 UTC 2023
Record UNII
469T65K2CL
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
URSODEOXYCHOLIC ACID 3-O-.BETA.-D-GLUCOPYRANOSIDURONIDE
Common Name English
(2S,3S,4S,5R,6R)-6-(((3R,5R,7S,8R,9S,10S,13R,14S,17R)-17-((R)-4-CARBOXYBUTAN-2-YL)-7-HYDROXY-10,13-DIMETHYLHEXADECAHYDRO-1H-CYCLOPENTA(A)PHENANTHREN-3-YL)OXY)-3,4,5-TRIHYDROXYTETRAHYDRO-2H-PYRAN-2-CARBOXYLIC ACID
Common Name English
.BETA.-D-GLUCOPYRANOSIDURONIC ACID, (3.ALPHA.,5.BETA.,7.BETA.)-23-CARBOXY-7-HYDROXY-24-NORCHOLAN-3-YL
Common Name English
Code System Code Type Description
FDA UNII
469T65K2CL
Created by admin on Sat Dec 16 18:19:53 UTC 2023 , Edited by admin on Sat Dec 16 18:19:53 UTC 2023
PRIMARY
PUBCHEM
101680022
Created by admin on Sat Dec 16 18:19:53 UTC 2023 , Edited by admin on Sat Dec 16 18:19:53 UTC 2023
PRIMARY
CAS
129121-77-3
Created by admin on Sat Dec 16 18:19:53 UTC 2023 , Edited by admin on Sat Dec 16 18:19:53 UTC 2023
PRIMARY
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