CHEBI:137810 - 3β,6α,7α-trihydroxy-5β-cholan-24-oic acid

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ChEBI Name 3β,6α,7α-trihydroxy-5β-cholan-24-oic acid
ChEBI ID CHEBI:137810
ChEBI ASCII Name 3beta,6alpha,7alpha-trihydroxy-5beta-cholan-24-oic acid
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C24H40O5
Net Charge 0
Average Mass 408.572
Monoisotopic Mass 408.28757
InChI InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1
InChIKey DKPMWHFRUGMUKF-RIDSGAKHSA-N
SMILES C1C[C@@H](C[C@]2([C@H]([C@H]([C@@]3([C@](CC[C@]4([C@]3(CC[C@@]4([C@@](CCC(=O)O)(C)[H])[H])[H])C)([C@@]12C)[H])[H])O)O)[H])O
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
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ChEBI Ontology
Outgoing 3β,6α,7α-trihydroxy-5β-cholan-24-oic acid (CHEBI:137810) is a bile acid (CHEBI:3098)
Manual Xref Database
LMST04010068 LIPID MAPS
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Last Modified
11 July 2017