Sulfolithocholic acid
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Sulfolithocholic acid
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CAS No:
34669-57-3
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Formula:
C24H40O6S
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Chemical Name:
Sulfolithocholic acid
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Synonyms:
Cholan-24-oic acid,3-(sulfooxy)-,(3α,5β)-;(3α,5β)-3-(Sulfooxy)cholan-24-oic acid;Lithocholic acid 3α-sulfate;Sulfolithocholic acid;3α-Sulfate-5β-cholan-24-oic acid;Lithocholic acid 3-O-sulfate;63142-54-1
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CAS No:
Description
Lithocholic acid sulfate is a steroid sulfate that is lithocholic acid in which the hydroxy hydrogen at position 3 has been replaced by a sulfo group.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 derives from a lithocholic acid. It is a conjugate acid of a lithocholate sulfate(2-).
Characteristics
109 Ų
212.2 Ų [M-H]- [CCS Type: DT, Method: stepped-field]|196.6 Ų [M-H]- [CCS Type: DT, Method: single field calibrated]|208.9 Ų [M-H2O+HCOO]- [CCS Type: DT, Method: single field calibrated]|191.6 Ų [M-SO3-H2O+H]+ [CCS Type: DT, Method: single field calibrated]|205.5 Ų [M+K-2H]- [CCS Type: DT, Method: single field calibrated]|202.1 Ų [M+Na-2H]- [CCS Type: DT, Method: single field calibrated]
Sulfolithocholic acid Use and Manufacturing
Lipids -> Sterol Lipids [ST] -> Steroid conjugates [ST05] -> Sulfates [ST0502]
Computed Properties
Molecular Weight:456.6
XLogP3:5.9
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:6
Exact Mass:456.25456017
Monoisotopic Mass:456.25456017
Topological Polar Surface Area:109
Heavy Atom Count:31
Complexity:790
Defined Atom Stereocenter Count:9
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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