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CHEBI:183628 - 3alpha,7alpha,16alpha,22S-Tetrahydroxy-5beta-cholestan-26-oic acid

ChEBI IDCHEBI:183628
ChEBI Name3alpha,7alpha,16alpha,22S-Tetrahydroxy-5beta-cholestan-26-oic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H46O6
Net Charge0
Average Mass466.659
Monoisotopic Mass466.32944
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@@]([H])([C@H](C)[C@@H](O)CCC(C)C(=O)O)[C@H](O)C[C@@]3([H])[C@]1([H])[C@H](O)C2
InChIInChI=1S/C27H46O6/c1-14(25(32)33)5-6-20(29)15(2)24-22(31)13-19-23-18(8-10-27(19,24)4)26(3)9-7-17(28)11-16(26)12-21(23)30/h14-24,28-31H,5-13H2,1-4H3,(H,32,33)/t14?,15-,16+,17-,18+,19+,20+,21-,22-,23-,24+,26+,27+/m1/s1
InChIKeyPMUBYHLOSWGEMF-HUESEFGWSA-N
Species of MetaboliteComponentSourceComments
Ganoderma lucidum (ncbitaxon:5315)
primordium (BTO:0001886) MetaboLights (MTBLS3577)
fruit body (BTO:0000487) MetaboLights (MTBLS3577)
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,16alpha,22S-Tetrahydroxy-5beta-cholestan-26-oic acid (CHEBI:183628) is a bile acid (CHEBI:3098)
IUPAC Name 
(5S,6S)-5-hydroxy-2-methyl-6-[(3R,5S,7R,8R,9S,10S,13S,14S,16R,17R)-3,7,16-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 XrefsDatabases
LMST04030208LIPID MAPS
113385520ChemSpider