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CHEBI:169039 - 4-carboxy-5-cholesta-8,24-dien-3-ol

ChEBI IDCHEBI:169039
ChEBI Name4-carboxy-5-cholesta-8,24-dien-3-ol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H44O3
Net Charge0
Average Mass428.657
Monoisotopic Mass428.32905
SMILES[H][C@@]12CCC3=C(CC[C@@]4(C)C3CC[C@]4([H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)[C@H]2C(=O)O
InChIInChI=1S/C28H44O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h7,18,20-21,23-25,29H,6,8-16H2,1-5H3,(H,30,31)/t18-,20-,21?,23+,24+,25+,27-,28-/m1/s1
InChIKeyJHIWIFRQJXLNEU-CEDIQTLQSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
4-carboxy-5-cholesta-8,24-dien-3-ol (CHEBI:169039) is a cholestanoid (CHEBI:50401)
IUPAC Name 
(3S,4S,5S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid
Manual XrefsDatabases
24850069ChemSpider
HMDB0062385HMDB
LMST01010152LIPID MAPS