Allocholic acid
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Allocholic acid
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CAS No:
2464-18-8
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Formula:
C24H40O5
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Chemical Name:
Allocholic acid
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Synonyms:
Cholan-24-oic acid,3,7,12-trihydroxy-,(3α,5α,7α,12α)-;5α-Cholan-24-oic acid,3α,7α,12α-trihydroxy-;5α-Cholanic acid,3α,7α,12α-trihydroxy-;(3α,5α,7α,12α)-3,7,12-Trihydroxycholan-24-oic acid;Allocholic acid;3α,7α,12α-Trihydroxy-5α-cholanoic acid;5α-Cholic acid;5α-Allocholic acid;NPLC 0115;2148334-98-7
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CAS No:
Description
Allocholic acid is a typically fetal bile acid found in vertebrates and reappears during liver regeneration and carcinogenesis. Allocholic acid is also a potent and specific stimulant of the adult olfactory system[1][2][3].
Solid
Allocholic acid is an allo-bile acid that is 5alpha-cholan-24-oic acid bearing three alpha-hydroxy substituents at position 3, 7 and 12. It has a role as a marine metabolite, a rat metabolite and a human metabolite. It is a C24-steroid, a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid and an allo-bile acid. It is a conjugate acid of an allocholate.
Characteristics
97.99000
3.44870
Solid
1.184g/cm3
238-240 °C
583.9ºC at 760 mmHg
321ºC
1.558
-20°C Freezer
Allocholic acid Use and Manufacturing
Has wide-spread occurrence in a number of sources, including man as a major biliary metabolite
Lipids -> Sterol Lipids [ST] -> Bile acids and derivatives [ST04] -> C24 bile acids, alcohols, and derivatives [ST0401]
Computed Properties
Molecular Weight:408.6
XLogP3:3.6
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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