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CHEBI:169895 - geodisterol-O-sulfite

ChEBI IDCHEBI:169895
ChEBI Namegeodisterol-O-sulfite
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H42O6S
Net Charge0
Average Mass506.705
Monoisotopic Mass506.27021
SMILES[H][C@@]12C[C@H](O)[C@]([H])([C@@](C)(O)CC/C(=C\C)C(C)C)[C@@]1(C)CC[C@]1([H])c3ccc(OS(=O)(=O)O)cc3CC[C@@]21[H]
InChIInChI=1S/C28H42O6S/c1-6-18(17(2)3)11-14-28(5,30)26-25(29)16-24-23-9-7-19-15-20(34-35(31,32)33)8-10-21(19)22(23)12-13-27(24,26)4/h6,8,10,15,17,22-26,29-30H,7,9,11-14,16H2,1-5H3,(H,31,32,33)/b18-6+/t22-,23-,24+,25+,26+,27+,28+/m1/s1
InChIKeyBGCSDXFDUOTODX-NMDKGTOKSA-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)
geodisterol-O-sulfite (CHEBI:169895) is a cholestanoid (CHEBI:50401)
IUPAC Name 
[(8S,9S,13S,14S,16S,17R)-16-hydroxy-17-[(E,2S)-2-hydroxy-5-propan-2-ylhept-5-en-2-yl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulate
Manual XrefsDatabases
25058326ChemSpider
LMST01040193LIPID MAPS