Taurolithocholic acid 3-sulfate
Basic information
- CAS
15324-65-9- Standard SMILES
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
HSNPMXROZIQAQD-GBURMNQMSA-N- Molecular formula
- C26H45NO8S2
- Average molar mass
- 563.8 g/mol
- Monoisotopic mass
- 563.25865974
Overview
Taurolithocholic acid sulfate is the steroid sulfate of taurolithocholic acid. It has a role as a human metabolite. It is functionally related to a taurolithocholic acid. It is a conjugate acid of a taurolithocholic acid sulfate(2-).
Names & identifiers
- Preferred name
- Taurolithocholic acid 3-sulfate
- IUPAC
- 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-sulfooxy-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
Names & synonyms
Taurolithocholate sulfateTaurolithocholic acid 3-sulfateSlct-3-sulfate3alpha-SulfatolithocholyltaurineTLC-S15324-65-9Taurolithocholate 3-sulfateDTXSID00934710N-(3alpha-hydroxy-5beta-cholan-24-oyl)-taurine 3-sulfateEthanesulfonic acid, 2-(((3alpha,5beta)-24-oxo-3-(sulfooxy)cholan-24-yl)amino)-RefChem:932596DTXCID001363354
Show more names
taurolithocholic acid sulfate(3alpha-Sulfato-5beta-cholan-24-oyl)-2'-aminoethanesulfonateCHEMBL270493Slct-3-sulphateTaurolithocholate sulphateTaurolithocholate 3-sulphateTaurolithocholic acid sulphate2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-sulfooxy-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
Database identifiers
- CAS
15324-65-9- PubChem CID
- 440071
- DTXSID
DTXSID00934710- ChEMBL
CHEMBL270493- ChEBI
CHEBI:17864- Nikkaji
- J682.199E
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 164 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 9
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 1,050
Experimental & physicochemical properties
LipidsLipids -> Sterol Lipids [ST] -> Steroid conjugates [ST05] -> Sulfates [ST0502]
Physical DescriptionSolid
Collision Cross Section206.3 Ų [M-SO3-H]- [CCS Type: DT; Method: single field calibrated]
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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