β-Muricholic acid
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β-Muricholic acid
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CAS No:
2393-59-1
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Formula:
C24H40O5
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Chemical Name:
β-Muricholic acid
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Synonyms:
Cholan-24-oic acid,3,6,7-trihydroxy-,(3α,5β,6β,7β)-;β-Muricholic acid;5β-Cholan-24-oic acid,3α,6β,7β-trihydroxy-;5β-Cholanic acid,3α,6β,7β-trihydroxy-;(3α,5β,6β,7β)-3,6,7-Trihydroxycholan-24-oic acid;5β-Cholanic acid-3α,6β,7β-triol;3α,6β,7β-Trihydroxy-5β-cholan-24-oic acid
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CAS No:
Description
Solid
Solid
Beta-muricholic acid is a member of the class of muricholic acids in which the hydroxy groups at positions 6 and 7 both have beta configuration. It is a member of muricholic acids, a 6beta-hydroxy steroid and a 7beta-hydroxy steroid. It is a conjugate acid of a beta-muricholate.
Characteristics
98
3.9
Solid
1.184±0.06 g/cm3(Predicted)
226 °C
190.8 Ų [M-H]- [CCS Type: DT, Method: single field calibrated]|205.7 Ų [M-H2O-H]- [CCS Type: DT, Method: single field calibrated]|192.4 Ų [M+H-2H2O]+ [CCS Type: DT, Method: single field calibrated]|201.3 Ų [M+H-H2O]+ [CCS Type: DT, Method: single field calibrated]|201.9 Ų [M+HCOO]- [CCS Type: DT, Method: single field calibrated]|209.2 Ų [M+K-H+HCOO]- [CCS Type: DT, Method: single field calibrated]|202.8 Ų [M+Na-2H]- [CCS Type: DT, Method: single field calibrated]|201.3 Ų [M+Na-H+Cl]- [CCS Type: DT, Method: single field calibrated]|206 Ų [M+Na-H+HCOO]- [CCS Type: DT, Method: single field calibrated]|222.6 Ų [M+Na]+ [CCS Type: DT, Method: single field calibrated]|201.2 Ų [M-H]-
β-Muricholic acid Use and Manufacturing
β-Muricholic Acid is an bile acid found in urine. β-Muricholic Acid has been used in studies of down regulation of transporter protein through ubiquitin dependent protein degradation.
Lipids -> Sterol Lipids [ST] -> Bile acids and derivatives [ST04] -> C24 bile acids, alcohols, and derivatives [ST0401]
Computed Properties
Molecular Weight:408.6
XLogP3:3.9
Hydrogen Bond Donor Count:4
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:4
Exact Mass:408.28757437
Monoisotopic Mass:408.28757437
Topological Polar Surface Area:98
Heavy Atom Count:29
Complexity:637
Defined Atom Stereocenter Count:11
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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