Taurolithocholic acid 3-sulfate
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Taurolithocholic acid 3-sulfate
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CAS No:
15324-65-9
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Formula:
C26H45NO8S2
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Chemical Name:
Taurolithocholic acid 3-sulfate
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Synonyms:
Ethanesulfonic acid,2-[[(3α,5β)-24-oxo-3-(sulfooxy)cholan-24-yl]amino]-;Taurine,N-(3α-hydroxy-5β-cholan-24-oyl)-,hydrogen sulfate (ester);2-[[(3α,5β)-24-Oxo-3-(sulfooxy)cholan-24-yl]amino]ethanesulfonic acid;3α-Hydroxy-5β-cholanoyltaurine 3-sulfate;Taurolithocholic acid 3-sulfate;Taurolithocholic acid 3α-sulfate;Sulfolithocholyltaurine;Taurolithocholic acid sulfate;Sulfotaurolithocholic acid;Taurosulfolithocholic acid;98618-85-0
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CAS No:
Description
ChEBI: The steroid sulfate of taurolithocholic acid.
Solid
Taurolithocholic acid sulfate is the steroid sulfate of taurolithocholic acid. It has a role as a human metabolite. It derives from a taurolithocholic acid. It is a conjugate acid of a taurolithocholic acid sulfate(2-).
Characteristics
164
4.5
Solid
217.1 Ų [M-H]- [CCS Type: DT, Method: single field calibrated]|206.3 Ų [M-SO3-H]- [CCS Type: DT, Method: single field calibrated]|206.9 Ų [M-SO3-H2O-H]- [CCS Type: DT, Method: single field calibrated]|219.4 Ų [M-SO3-H2O+H]+ [CCS Type: DT, Method: single field calibrated]|219.5 Ų [M+H-H2O]+ [CCS Type: DT, Method: single field calibrated]|225.2 Ų [M+K-2H]- [CCS Type: DT, Method: single field calibrated]|222.8 Ų [M+Na-2H]- [CCS Type: DT, Method: single field calibrated]
Taurolithocholic acid 3-sulfate Use and Manufacturing
Taurolithocholic Acid Sulfate is a metabolite of bile acids. Sulfation is a major metabolic pathway involved in the elimination and detoxification of bile acids (BAs).
Lipids -> Sterol Lipids [ST] -> Steroid conjugates [ST05] -> Sulfates [ST0502]
Computed Properties
Molecular Weight:563.8
XLogP3:4.5
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:8
Rotatable Bond Count:9
Exact Mass:563.25865974
Monoisotopic Mass:563.25865974
Topological Polar Surface Area:164
Heavy Atom Count:37
Complexity:1050
Defined Atom Stereocenter Count:9
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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