U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C28H47NO5
Molecular Weight 477.6775
Optical Activity UNSPECIFIED
Defined Stereocenters 11 / 11
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of GLYCO-OBETICHOLIC ACID

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(=NCC(=O)O)O)O

InChI

InChIKey=MTLPUOZJBFHNSO-FCWTVGIUSA-N
InChI=1S/C28H47NO5/c1-5-18-22-14-17(30)10-12-28(22,4)21-11-13-27(3)19(7-8-20(27)25(21)26(18)34)16(2)6-9-23(31)29-15-24(32)33/h16-22,25-26,30,34H,5-15H2,1-4H3,(H,29,31)(H,32,33)/t16-,17-,18-,19-,20+,21+,22+,25+,26-,27-,28-/m1/s1

HIDE SMILES / InChI

Molecular Formula C28H47NO5
Molecular Weight 477.6775
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 11 / 11
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 07:52:53 UTC 2021
Edited
by admin
on Sat Jun 26 07:52:53 UTC 2021
Record UNII
O2MZK6V9LQ
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
GLYCO-OBETICHOLIC ACID
Common Name English
GLYCINE, N-((3.ALPHA.,5.BETA.,6.ALPHA.,7.ALPHA.)-6-ETHYL-3,7-DIHYDROXY-24-OXOCHOLAN-24-YL)-
Systematic Name English
GLYCO-OCA
Common Name English
6-EGCDCA
Common Name English
GLYCOOBETICHOLIC ACID
Common Name English
Code System Code Type Description
FDA UNII
O2MZK6V9LQ
Created by admin on Sat Jun 26 07:52:53 UTC 2021 , Edited by admin on Sat Jun 26 07:52:53 UTC 2021
PRIMARY
CAS
863239-60-5
Created by admin on Sat Jun 26 07:52:53 UTC 2021 , Edited by admin on Sat Jun 26 07:52:53 UTC 2021
PRIMARY
PUBCHEM
121322333
Created by admin on Sat Jun 26 07:52:53 UTC 2021 , Edited by admin on Sat Jun 26 07:52:53 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> METABOLITE ACTIVE