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CHEBI:169070 - (25R)-3alpha,7alpha,12alpha-trihydroxy-5alpha-cholestan-26-oic acid

ChEBI IDCHEBI:169070
ChEBI Name(25R)-3alpha,7alpha,12alpha-trihydroxy-5alpha-cholestan-26-oic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H46O5
Net Charge0
Average Mass450.660
Monoisotopic Mass450.33452
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@@H](C)C(=O)O)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16-,17-,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1
InChIKeyCNWPIIOQKZNXBB-GPOFEMNNSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
(25R)-3alpha,7alpha,12alpha-trihydroxy-5alpha-cholestan-26-oic acid (CHEBI:169070) is a bile acid (CHEBI:3098)
IUPAC Name 
(2R,6R)-2-methyl-6-[(3R,5R,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 XrefsDatabases
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