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CHEBI:169000 - (6E)-(8S)-8,25-dihydroxy-9,10-seco-4,6,10(19)-cholestatrien-3-one

ChEBI IDCHEBI:169000
ChEBI Name(6E)-(8S)-8,25-dihydroxy-9,10-seco-4,6,10(19)-cholestatrien-3-one
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H42O3
Net Charge0
Average Mass414.630
Monoisotopic Mass414.31340
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CCCC(C)(C)O)[C@@]1(C)CCC[C@]2(O)/C=C/C1=CC(=O)CCC1=C
InChIInChI=1S/C27H42O3/c1-19-9-10-22(28)18-21(19)13-17-27(30)16-7-15-26(5)23(11-12-24(26)27)20(2)8-6-14-25(3,4)29/h13,17-18,20,23-24,29-30H,1,6-12,14-16H2,2-5H3/b17-13+/t20-,23-,24-,26-,27+/m1/s1
InChIKeyCIYNDEHOHLAUJG-BBMMVLKRSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
Roles Classification
Biological Role:
fat-soluble vitamin (role)  Any vitamin that dissolves in fats and are stored in body tissues. Unlike the water-soluble vitamins, they are stored in the body for long periods of time and generally pose a greater risk for toxicity when consumed in excess.
ChEBI Ontology
Outgoing Relation(s)
(6E)-(8S)-8,25-dihydroxy-9,10-seco-4,6,10(19)-cholestatrien-3-one (CHEBI:169000) is a vitamin D (CHEBI:27300)
IUPAC Name 
3-[(E)-2-[(1R,3aR,4S,7aR)-4-hydroxy-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-yl]ethenyl]-4-methylidenecyclohex-2-en-1-one
Manual XrefsDatabases
LMST03020166LIPID MAPS
4446782ChemSpider