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CHEBI:172080 - S-Japonin

ChEBI IDCHEBI:172080
ChEBI NameS-Japonin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC19H28O3S
Net Charge0
Average Mass336.497
Monoisotopic Mass336.17592
SMILES[H][C@@]12CC(=O)C(=C(C)C)C[C@]1(C)[C@@H](C)C[C@@H](OC(=O)/C=C\SC)C2
InChIInChI=1S/C19H28O3S/c1-12(2)16-11-19(4)13(3)8-15(9-14(19)10-17(16)20)22-18(21)6-7-23-5/h6-7,13-15H,8-11H2,1-5H3/b7-6-/t13-,14+,15+,19+/m0/s1
InChIKeyHDHDUJDLKYTRAS-IXTLPNJZSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606)
Pooled sample (NCIT:C45910) MetaboLights (MTBLS2128)
blood plasma (BTO:0000131) MetaboLights (MTBLS2128)
ChEBI Ontology
Outgoing Relation(s)
S-Japonin (CHEBI:172080) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
[(2R,4S,4aR,8aR)-4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-2-yl] (Z)-3-methylsulanylprop-2-enoate