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Details

Stereochemistry ABSOLUTE
Molecular Formula C26H45NO7S
Molecular Weight 517.6976
Optical Activity UNSPECIFIED
Defined Stereocenters 11 / 11
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of TAUROCHOLIC ACID 24C-14

SMILES

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

InChI

InChIKey=WBWWGRHZICKQGZ-CYPIHDOUSA-N
InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1/i23+2

HIDE SMILES / InChI

Molecular Formula C26H45NO7S
Molecular Weight 517.6976
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 01:06:17 UTC 2021
Edited
by admin
on Sat Jun 26 01:06:17 UTC 2021
Record UNII
5I7WUL2E3O
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
TAUROCHOLIC ACID 24C-14
Common Name English
ETHANESULFONIC ACID, 2-(((3.ALPHA.,5.BETA.,7.ALPHA.,12.ALPHA.)-3,7,12-TRIHYDROXY-24-OXOCHOLAN-24-YL-24-14C)AMINO)-
Systematic Name English
Code System Code Type Description
CAS
93632-77-0
Created by admin on Sat Jun 26 01:06:17 UTC 2021 , Edited by admin on Sat Jun 26 01:06:17 UTC 2021
PRIMARY
PUBCHEM
134160111
Created by admin on Sat Jun 26 01:06:17 UTC 2021 , Edited by admin on Sat Jun 26 01:06:17 UTC 2021
PRIMARY
FDA UNII
5I7WUL2E3O
Created by admin on Sat Jun 26 01:06:17 UTC 2021 , Edited by admin on Sat Jun 26 01:06:17 UTC 2021
PRIMARY
Related Record Type Details
NON-LABELED -> LABELED