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Details

Stereochemistry ABSOLUTE
Molecular Formula C32H52O10
Molecular Weight 596.7505
Optical Activity UNSPECIFIED
Defined Stereocenters 16 / 16
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of OBETICHOLIC ACID 3-GLUCURONIDE

SMILES

CC[C@]1([H])[C@]2([H])C[C@@]([H])(CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@]1([H])O)[C@]([H])(C)CCC(=O)O)O[C@@]5([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C(=O)O)O5)O)O)O

InChI

InChIKey=LUPCZPBQZKHSGM-QGDCDQHMSA-N
InChI=1S/C32H52O10/c1-5-17-21-14-16(41-30-27(38)25(36)26(37)28(42-30)29(39)40)10-12-32(21,4)20-11-13-31(3)18(15(2)6-9-22(33)34)7-8-19(31)23(20)24(17)35/h15-21,23-28,30,35-38H,5-14H2,1-4H3,(H,33,34)(H,39,40)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25+,26+,27-,28+,30-,31-,32-/m1/s1

HIDE SMILES / InChI

Molecular Formula C32H52O10
Molecular Weight 596.7505
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 16 / 16
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 08:36:44 UTC 2021
Edited
by admin
on Sat Jun 26 08:36:44 UTC 2021
Record UNII
MX5RXA86QQ
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
OBETICHOLIC ACID 3-GLUCURONIDE
Common Name English
OCA 3-O-GLUCURONIDE
Common Name English
INT-747-3-O-GLUCURONIDE
Common Name English
OCA 3-GLUC
Common Name English
OBETICHOLIC ACID-3-.BETA.-D-GLUCURONIDE
Common Name English
OCA 3 GLUCURONIDE
Common Name English
.BETA.-D-GLUCOPYRANOSIDURONIC ACID, (3.ALPHA.,5.BETA.,6.ALPHA.,7.ALPHA.)-23-CARBOXY-6-ETHYL-7-HYDROXY-24-NORCHOLAN-3-YL
Systematic Name English
Code System Code Type Description
CAS
2270232-93-2
Created by admin on Sat Jun 26 08:36:44 UTC 2021 , Edited by admin on Sat Jun 26 08:36:44 UTC 2021
PRIMARY
PUBCHEM
154925711
Created by admin on Sat Jun 26 08:36:44 UTC 2021 , Edited by admin on Sat Jun 26 08:36:44 UTC 2021
PRIMARY
FDA UNII
MX5RXA86QQ
Created by admin on Sat Jun 26 08:36:44 UTC 2021 , Edited by admin on Sat Jun 26 08:36:44 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
EC50