CHEBI:166709 - 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid

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ChEBI Name 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid
ChEBI ID CHEBI:166709
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C24H40O6
Net Charge 0
Average Mass 424.578
Monoisotopic Mass 424.28249
InChI InChI=1S/C24H40O6/c1-12(4-7-19(27)28)14-5-6-15-20-16(11-18(26)24(14,15)3)23(2)9-8-13(25)10-17(23)21(29)22(20)30/h12-18,20-22,25-26,29-30H,4-11H2,1-3H3,(H,27,28)/t12-,13-,14-,15+,16+,17+,18+,20+,21+,22+,23-,24-/m1/s1
InChIKey COCMFMBNEAMQMA-VGKGADPCSA-N
SMILES O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@]([C@H](O)[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
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 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid (CHEBI:166709) is a bile acid (CHEBI:3098)
IUPAC Name
(4R)-4-[(3R,5R,6S,7S,8R,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrahydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Manual Xrefs Databases
4446987 ChemSpider
HMDB0000399 HMDB
LMST04010120 LIPID MAPS
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