Tauro-β-muricholic acid
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Tauro-β-muricholic acid
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CAS No:
25696-60-0
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Formula:
C26H45NO7S
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Chemical Name:
Tauro-β-muricholic acid
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Synonyms:
Ethanesulfonic acid,2-[[(3α,5β,6β,7β)-3,6,7-trihydroxy-24-oxocholan-24-yl]amino]-;Taurine,N-(3α,6β,7β-trihydroxy-5β-cholan-24-oyl)-;Cholane,ethanesulfonic acid deriv.;2-[[(3α,5β,6β,7β)-3,6,7-Trihydroxy-24-oxocholan-24-yl]amino]ethanesulfonic acid;Tauro-β-muricholate;Tauro-β-muricholic acid;102274-38-4
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CAS No:
Characteristics
153 Ų
209.4 Ų [M-H]- [CCS Type: DT, Method: single field calibrated]|201.2 Ų [M+H-2H2O]+ [CCS Type: DT, Method: single field calibrated]|213.1 Ų [M+H-H2O]+ [CCS Type: DT, Method: single field calibrated]
Computed Properties
Molecular Weight:515.7
XLogP3:2.6
Hydrogen Bond Donor Count:5
Hydrogen Bond Acceptor Count:7
Rotatable Bond Count:7
Exact Mass:515.29167395
Monoisotopic Mass:515.29167395
Topological Polar Surface Area:153
Heavy Atom Count:35
Complexity:891
Defined Atom Stereocenter Count:8
Undefined Atom Stereocenter Count:3
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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