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

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 3alpha,7alpha,12alpha,24-Tetrahydroxy-24-methyl-5beta-cholestan-26-oic acid
ChEBI ID CHEBI:166745
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H48O6
Net Charge 0
Average Mass 480.686
Monoisotopic Mass 480.34509
InChI InChI=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
InChIKey PEVHLEZBURCOSE-DGLLXQCUSA-N
SMILES O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)(C(C)C(O)=O)C)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 )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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
Manual Xrefs Databases
4447383 ChemSpider
LMST04040001 LIPID MAPS
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