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Details

Stereochemistry ABSOLUTE
Molecular Formula C32H53NO9
Molecular Weight 595.7645
Optical Activity UNSPECIFIED
Defined Stereocenters 15 / 15
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of N-ACETYLGLUCOSAMINYL URSODEOXYCHOLIC ACID

SMILES

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

InChI

InChIKey=OJWRORNYMMWQQM-ISPNGHFPSA-N
InChI=1S/C32H53NO9/c1-16(5-8-25(37)38)20-6-7-21-26-22(10-12-32(20,21)4)31(3)11-9-19(36)13-18(31)14-23(26)41-30-27(33-17(2)35)29(40)28(39)24(15-34)42-30/h16,18-24,26-30,34,36,39-40H,5-15H2,1-4H3,(H,33,35)(H,37,38)/t16-,18+,19-,20-,21+,22+,23+,24-,26+,27-,28-,29-,30-,31+,32-/m1/s1

HIDE SMILES / InChI

Molecular Formula C32H53NO9
Molecular Weight 595.7645
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 Mon Mar 31 22:13:41 GMT 2025
Edited
by admin
on Mon Mar 31 22:13:41 GMT 2025
Record UNII
6QF4KW8OG7
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
N-ACETYLGLUCOSAMINYL URSODEOXYCHOLIC ACID
Common Name English
(R)-4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-(((2R,3R,4R,5S,6R)-3-ACETAMIDO-4,5-DIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL)OXY)-3-HYDROXY-10,13-DIMETHYLHEXADECAHYDRO-1H-CYCLOPENTA(A)PHENANTHREN-17-YL)PENTANOIC ACID
Preferred Name English
CHOLAN-24-OIC ACID, 7-((2-(ACETYLAMINO)-2-DEOXY-.BETA.-D-GLUCOPYRANOSYL)OXY)-3-HYDROXY-, (3.ALPHA.,5.BETA.,7.BETA.)-
Common Name English
Code System Code Type Description
PUBCHEM
76960933
Created by admin on Mon Mar 31 22:13:41 GMT 2025 , Edited by admin on Mon Mar 31 22:13:41 GMT 2025
PRIMARY
CAS
145624-10-8
Created by admin on Mon Mar 31 22:13:41 GMT 2025 , Edited by admin on Mon Mar 31 22:13:41 GMT 2025
PRIMARY
FDA UNII
6QF4KW8OG7
Created by admin on Mon Mar 31 22:13:41 GMT 2025 , Edited by admin on Mon Mar 31 22:13:41 GMT 2025
PRIMARY
Related Record Type Details
PARENT -> METABOLITE