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Sulfolithocholic acid

CAT: 0013-GTR19222767-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19222767-01Size:100 mg
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Description
Sulfolithocholic acid is a secondary bile acid metabolite with bioactivity. It serves as a research tool for investigating bile acid signaling, transporter interactions, and metabolic regulation in both in vitro assays and in vivo models of hepatobiliary function.
CAS Number
34669-57-3
Smiles
C[C@@]12[C@] ([C@]3 ([C@@] ([C@]4 (C) [C@] (CC3) (C[C@H] (OS (=O) (=O) O) CC4) [H]) (CC1) [H]) [H]) (CC[C@@]2 ([C@@H] (CCC (O) =O) C) [H]) [H]
Molecular Formula
C24H40O6S
Molecular Weight
456.64
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Sulfolithocholic acid

Lithocholic acid sulfate is a steroid sulfate that is lithocholic acid in which the hydroxy hydrogen at position 3 has been replaced by a sulfo group. It is functionally related to a lithocholic acid. It is a conjugate acid of a lithocholate sulfate(2-).

CAS Number34669-57-3
PubChem CID451489
IUPAC Name(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]pentanoic acid
Molecular FormulaC24H40O6S
Molecular Weight456.6
XLogP5.9
Topological Polar Surface Area109
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count31
Formal Charge0
Complexity790
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)C
InChI
InChI=1S/C24H40O6S/c1-15(4-9-22(25)26)19-7-8-20-18-6-5-16-14-17(30-31(27,28)29)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21H,4-14H2,1-3H3,(H,25,26)(H,27,28,29)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1
InChIKey
AXDXVEYHEODSPN-HVATVPOCSA-N
Chemical Structure
2D Structure
2D structure of Sulfolithocholic acid
CAS: 34669-57-3
CID: 451489
Formula: C24H40O6S
MW: 456.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight456.6
XLogP35.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass456.25456017
Monoisotopic Mass456.25456017
Topological Polar Surface Area109 Ų
Heavy Atom Count31
Formal Charge0
Complexity790
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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