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Details

Stereochemistry ABSOLUTE
Molecular Formula C28H49NO6S
Molecular Weight 527.7589
Optical Activity UNSPECIFIED
Defined Stereocenters 11 / 11
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of TAURO-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(=NCCS(=O)(=O)O)O)O

InChI

InChIKey=JEZXQTZLWHAKAC-NQGMLVFVSA-N
InChI=1S/C28H49NO6S/c1-5-19-23-16-18(30)10-12-28(23,4)22-11-13-27(3)20(7-8-21(27)25(22)26(19)32)17(2)6-9-24(31)29-14-15-36(33,34)35/h17-23,25-26,30,32H,5-16H2,1-4H3,(H,29,31)(H,33,34,35)/t17-,18-,19-,20-,21+,22+,23+,25+,26-,27-,28-/m1/s1

HIDE SMILES / InChI

Molecular Formula C28H49NO6S
Molecular Weight 527.7589
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 10:32:39 UTC 2021
Edited
by admin
on Sat Jun 26 10:32:39 UTC 2021
Record UNII
T5IG4XE90K
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
TAURO-OBETICHOLIC ACID
Common Name English
ETHANESULFONIC ACID, 2-(((3.ALPHA.,5.BETA.,6.ALPHA.,7.ALPHA.)-6-ETHYL-3,7-DIHYDROXY-24-OXOCHOLAN-24-YL)AMINO)-
Systematic Name English
TAURO-OCA
Common Name English
6-ETCDCA
Common Name English
2-(((3.ALPHA.,5.BETA.,6.ALPHA.,7.ALPHA.)-6-ETHYL-3,7-DIHYDROXY-24-OXOCHOLAN-24-YL)AMINO)ETHANESULFONIC ACID
Common Name English
TAUROOBETICHOLIC ACID
Common Name English
OBETICHOLIC ACID METABOLITE UPF-1443
Common Name English
Code System Code Type Description
CAS
863239-61-6
Created by admin on Sat Jun 26 10:32:39 UTC 2021 , Edited by admin on Sat Jun 26 10:32:39 UTC 2021
PRIMARY
PUBCHEM
122201312
Created by admin on Sat Jun 26 10:32:39 UTC 2021 , Edited by admin on Sat Jun 26 10:32:39 UTC 2021
PRIMARY
FDA UNII
T5IG4XE90K
Created by admin on Sat Jun 26 10:32:39 UTC 2021 , Edited by admin on Sat Jun 26 10:32:39 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> METABOLITE ACTIVE