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CHEBI:169252 - 29-demethylgeodisterol-O-sulfite

ChEBI IDCHEBI:169252
ChEBI Name29-demethylgeodisterol-O-sulfite
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H40O6S
Net Charge0
Average Mass492.678
Monoisotopic Mass492.25456
SMILES[H][C@@]12C[C@H](O)[C@]([H])([C@@](C)(O)CCC(=C)C(C)C)[C@@]1(C)CC[C@]1([H])c3ccc(OS(=O)(=O)O)cc3CC[C@@]21[H]
InChIInChI=1S/C27H40O6S/c1-16(2)17(3)10-13-27(5,29)25-24(28)15-23-22-8-6-18-14-19(33-34(30,31)32)7-9-20(18)21(22)11-12-26(23,25)4/h7,9,14,16,21-25,28-29H,3,6,8,10-13,15H2,1-2,4-5H3,(H,30,31,32)/t21-,22-,23+,24+,25+,26+,27+/m1/s1
InChIKeyJOGWUZSAGSFJKC-KZPPUNKBSA-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)
29-demethylgeodisterol-O-sulfite (CHEBI:169252) is a cholestanoid (CHEBI:50401)
IUPAC Name 
[(8S,9S,13S,14S,16S,17R)-16-hydroxy-17-[(2S)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulate
Manual XrefsDatabases
25068250ChemSpider
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