Basic information
- Standard SMILES
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C- InChIKey
WBWWGRHZICKQGZ-UHFFFAOYSA-N- Molecular formula
- C26H45NO7S
- Average molar mass
- 515.7 g/mol
- Monoisotopic mass
- 515.29167395
Names & identifiers
- Preferred name
- 2-[4-(3,7,12-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)pentanoylamino]ethanesulfonic acid
- IUPAC
- 2-[4-(3,7,12-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)pentanoylamino]ethanesulfonic acid
Names & synonyms
Tauroallocholic acid2-[4-(3,7,12-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)pentanoylamino]ethanesulfonic acidN-cholyltaurineSCHEMBL10231927DTXSID90861647CHEBI:183108CKA03090AKOS0348320092-[(3,7,12-Trihydroxy-24-oxocholan-24-yl)amino]ethane-1-sulfonic acid2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid2-[4-(3,7,12-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)pentanoylamino]ethanesulonic acid
Database identifiers
- PubChem CID
- 5247
- DTXSID
DTXSID90861647- ChEBI
CHEBI:183108
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 153 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 891
Related reactions
2 records
Compound notes
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