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CHEBI:205155 - Speciosin S

ChEBI IDCHEBI:205155
ChEBI NameSpeciosin S
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SubmitterMetaboLights
DownloadsMolfile
FormulaC13H22O4
Net Charge0
Average Mass242.315
Monoisotopic Mass242.15181
SMILESCC(=O)OC/C(C)=C/C[C@@H]1C[C@@H](O)CC[C@@H]1O
InChIInChI=1S/C13H22O4/c1-9(8-17-10(2)14)3-4-11-7-12(15)5-6-13(11)16/h3,11-13,15-16H,4-8H2,1-2H3/b9-3+/t11-,12+,13+/m1/s1
InChIKeyDTHXMJGGCSZXQA-LMMDMQGESA-N
Species of MetaboliteComponentSourceComments
Hexagonia (ncbitaxon:114778) - PubMed (21477823)
ChEBI Ontology
Outgoing Relation(s)
Speciosin S (CHEBI:205155) is a cyclohexanols (CHEBI:23480)
IUPAC Name 
[(E)-4-[(1R,2S,5S)-2,5-dihydroxycyclohexyl]-2-methylbut-2-enyl] acetate
Manual XrefsDatabases
78441037ChemSpider