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CHEBI:225334 - Scabronine J

ChEBI IDCHEBI:225334
ChEBI NameScabronine J
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H30O4
Net Charge0
Average Mass346.467
Monoisotopic Mass346.21441
SMILESCO[C@H]1CC(C=O)=CC=C2C3=C(C(C)CO)CC[C@]3(CO)CC[C@]21C
InChIInChI=1S/C21H30O4/c1-14(11-22)16-6-7-21(13-24)9-8-20(2)17(19(16)21)5-4-15(12-23)10-18(20)25-3/h4-5,12,14,18,22,24H,6-11,13H2,1-3H3/t14?,18-,20+,21+/m0/s1
InChIKeyYNWVJYUTUMCIQZ-ISGZNDKYSA-N
Species of MetaboliteComponentSourceComments
Sarcodon scabrosus (ncbitaxon:178525) - PubMed (18408328)
ChEBI Ontology
Outgoing Relation(s)
Scabronine J (CHEBI:225334) is a diterpenoid (CHEBI:23849)
IUPAC Name 
(3aS,5aR,6S)-3a-(hydroxymethyl)-1-(1-hydroxypropan-2-yl)-6-methoxy-5a-methyl-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde
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28285089ChemSpider