α-Muricholic acid
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α-Muricholic acid
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CAS No:
2393-58-0
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Formula:
C24H40O5
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Chemical Name:
α-Muricholic acid
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Synonyms:
Cholan-24-oic acid,3,6,7-trihydroxy-,(3α,5β,6β,7α)-;α-Muricholic acid;5β-Cholan-24-oic acid,3α,6β,7α-trihydroxy-;5β-Cholanic acid,3α,6β,7α-trihydroxy-;(3α,5β,6β,7α)-3,6,7-Trihydroxycholan-24-oic acid;5β-Cholanic acid-3α,6β,7α-triol;3α,6β,7α-Trihydroxy-5β-cholan-24-oic acid
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CAS No:
Description
Solid
Alpha-muricholic acid is a member of the class of muricholic acids in which the hydroxy groups at positions 6 and 7 have beta- and alpha- configuration respectively. It is a member of muricholic acids, a 6beta-hydroxy steroid and a 7alpha-hydroxy steroid. It is a conjugate acid of an alpha-muricholate.
Characteristics
98
3.9
Solid
1.184±0.06 g/cm3(Predicted)
200-202 °C
192.4 Ų [M-H]- [CCS Type: DT, Method: single field calibrated]|200.8 Ų [M-H2O-H]- [CCS Type: DT, Method: single field calibrated]|187.4 Ų [M+H-2H2O]+ [CCS Type: DT, Method: single field calibrated]|222.8 Ų [M+H-H2O]+ [CCS Type: DT, Method: single field calibrated]|203.7 Ų [M+HCOO]- [CCS Type: DT, Method: single field calibrated]|209.8 Ų [M+K-H+HCOO]- [CCS Type: DT, Method: single field calibrated]|194.5 Ų [M+Na-2H]- [CCS Type: DT, Method: single field calibrated]|201 Ų [M+Na-H+Cl]- [CCS Type: DT, Method: single field calibrated]|207.8 Ų [M+Na-H+HCOO]- [CCS Type: DT, Method: single field calibrated]|205.6 Ų [M-H]-
α-Muricholic acid Use and Manufacturing
α-Muricholic Acid is an bile acid found in urine. Studies have linked α-Muricholic in the understanding of the complex signaling pathways of hepatic lipid abnormalities with type 2 diabetes and a treatment target for this condition.
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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