Chemical identity

alpha-Tauromuricholic Acid

CAS 25613-05-2 · C26H45NO7S

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-05637
PubChem CID101657566
Namealpha-Tauromuricholic Acid
CAS RN25613-05-2
Molecular formulaC26H45NO7S
Molecular weight515.71 g/mol
IUPAC name2-((R)-4-((3R,5R,6S,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid
InChIKeyXSOLDPYUICCHJX-QQXJNSDFSA-N

02Structure identifiers

2D structurePubChem CID 101657566
2D structure: alpha-Tauromuricholic Acid, CAS 25613-05-2
Structure of alpha-Tauromuricholic Acid (CAS 25613-05-2). LazyChem record. Source identity: PubChem CID 101657566. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC26H45NO7S
InChIKeyXSOLDPYUICCHJX-QQXJNSDFSA-N
Ring count4
Defined stereocentres11
Unassigned stereocentres0
SMILESC[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChIInChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/t15-,16-,17-,18+,19+,20+,22+,23+,24+,25-,26-/m1/s1

03Stereochemistry

The published structure contains 11 defined and 0 unassigned tetrahedral stereocentres. The exact wedge-and-dash depiction is shown above.

Defined stereocentres112D structure
Unassigned stereocentres02D structure
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 2,048Before symmetry reduction

Published same-connectivity configurations

1 record

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNOT FOUND IN REVIEWED ENTRIESCAS 25613-05-2 was not found in the reviewed exact-identity entries. Generic, class, analogue, salt and isomer provisions were not evaluated.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESCAS 25613-05-2 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

05Names and relationships

Associated parent compound

Cholic Acid

View API and impurity family

Other names

  • Tauro-alpha-muricholic acid
  • T-alpha-MCA
  • N-(3alpha,6beta,7alpha-trihydroxy-5beta-cholan-24-oyl)-taurine
  • Tauro-
  • A-muricholic Acid
  • 2-[[(4R)-4-[(3R,5R,6S,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
  • TAMCA
  • CHEBI:139136

Related records from the same parent family

06Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

07Sources