Reductodehydrocholic acid
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Reductodehydrocholic acid
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CAS No:
517-33-9
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Formula:
C24H36O5
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Chemical Name:
Reductodehydrocholic acid
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Synonyms:
Cholan-24-oic acid,3-hydroxy-7,12-dioxo-,(3α,5β)-;5β-Cholan-24-oic acid,3α-hydroxy-7,12-dioxo-;5β-Cholanic acid,3α-hydroxy-7,12-dioxo-;(3α,5β)-3-Hydroxy-7,12-dioxocholan-24-oic acid;Reductodehydrocholic acid;3α-Hydroxy-7,12-diketocholanic acid;3α-Hydroxy-7,12-diketo-5β-cholanoic acid;7,12-Diketo-3α-hydroxy-5β-cholanic acid;7,12-Dioxolithocholic acid;3α-Hydroxy-7,12-dioxo-5β-cholan-24-oic acid;5β-Cholanic acid-3α-ol-7,12-dione;7,12-Diketolithocholic acid;3α-Hydroxy-7,12-diketo-5β-cholanic acid;3α-Hydroxy-7,12-dioxo-5β-cholanoic acid;267414-83-5
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CAS No:
Description
7,12-dioxolithocholic acid is a bile acid that is lithocholic acid carrying two additional oxo substituents at positions 7 and 12. It has a role as a bacterial metabolite. It is a bile acid, a monohydroxy-5beta-cholanic acid, an oxo-5beta-cholanic acid, a 7-oxo steroid, a 12-oxo steroid and a 3alpha-hydroxy steroid. It derives from a lithocholic acid. It is a conjugate acid of a 7,12-dioxolithocholate.
Characteristics
91.67000
2.22
1.2±0.1 g/cm3
190-192 °C @ Solvent: Acetone
582.2±50.0 °C at 760 mmHg
320.0±26.6 °C
1.543
190.3 Ų [M-H]- [CCS Type: DT, Method: single field calibrated]|194.8 Ų [M-H2O-H]- [CCS Type: DT, Method: single field calibrated]|185.5 Ų [M+H-2H2O]+ [CCS Type: DT, Method: single field calibrated]|194.9 Ų [M+H-H2O]+ [CCS Type: DT, Method: single field calibrated]|201.3 Ų [M+HCOO]- [CCS Type: DT, Method: single field calibrated]|203.2 Ų [M+Na-2H]- [CCS Type: DT, Method: single field calibrated]|200.4 Ų [M+Na-H+Cl]- [CCS Type: DT, Method: single field calibrated]|206.1 Ų [M+Na-H+HCOO]- [CCS Type: DT, Method: single field calibrated]|204.8 Ų [M+Na]+ [CCS Type: DT, Method: single field calibrated]
Reductodehydrocholic acid Use and Manufacturing
Lipids -> Sterol Lipids [ST] -> Bile acids and derivatives [ST04] -> C24 bile acids, alcohols, and derivatives [ST0401]
Computed Properties
Molecular Weight:404.5
XLogP3:3
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:4
Exact Mass:404.25627424
Monoisotopic Mass:404.25627424
Topological Polar Surface Area:91.7
Heavy Atom Count:29
Complexity:716
Defined Atom Stereocenter Count:9
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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