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CHEBI:166745 - 3alpha,7alpha,12alpha,24-Tetrahydroxy-24-methyl-5beta-cholestan-26-oic acid

ChEBI IDCHEBI:166745
ChEBI Name3alpha,7alpha,12alpha,24-Tetrahydroxy-24-methyl-5beta-cholestan-26-oic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H48O6
Net Charge0
Average Mass480.686
Monoisotopic Mass480.34509
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(C)(O)C(C)C(=O)O)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C28H48O6/c1-15(8-11-27(4,34)16(2)25(32)33)19-6-7-20-24-21(14-23(31)28(19,20)5)26(3)10-9-18(29)12-17(26)13-22(24)30/h15-24,29-31,34H,6-14H2,1-5H3,(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22-,23+,24+,26+,27?,28-/m1/s1
InChIKeyPEVHLEZBURCOSE-DGLLXQCUSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
3alpha,7alpha,12alpha,24-Tetrahydroxy-24-methyl-5beta-cholestan-26-oic acid (CHEBI:166745) is a bile acid (CHEBI:3098)
IUPAC Name 
(6R)-3-hydroxy-2,3-dimethyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
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