3a,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid (CHEBI:181843)

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CHEBI:181843 - 3a,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid

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ChEBI ID	CHEBI:181843
ChEBI Name	3a,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C24H40O6
Net Charge	0
Average Mass	424.578
Monoisotopic Mass	424.28249
SMILES	[H][C@@]12CC[C@]([H])([C@H](C)CCC(=O)O)[C@@]1(C)[C@@H](O)C[C@]1([H])[C@@]3(C)CC[C@@H](O)[C@H](O)[C@@]3([H])C[C@@H](O)[C@@]21[H]
InChI	InChI=1S/C24H40O6/c1-12(4-7-20(28)29)13-5-6-14-21-15(11-19(27)24(13,14)3)23(2)9-8-17(25)22(30)16(23)10-18(21)26/h12-19,21-22,25-27,30H,4-11H2,1-3H3,(H,28,29)/t12-,13-,14+,15+,16-,17-,18-,19+,21+,22-,23-,24-/m1/s1
InChIKey	WGGZRKVUOFMQHM-HPJHAEAHSA-N

Roles Classification

Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base).

ChEBI Ontology

Outgoing Relation(s)
	3a,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid (CHEBI:181843) is a bile acid (CHEBI:3098)

IUPAC Name
(4R)-4-[(3R,4R,5S,7R,8R,9S,10R,12S,13R,14S,17R)-3,4,7,12-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
4446983	ChemSpider
LMST04010116	LIPID MAPS
HMDB0000437	HMDB