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CHEBI:200690 - Allocyathin-B3

ChEBI IDCHEBI:200690
ChEBI NameAllocyathin-B3
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SubmitterMetaboLights
DownloadsMolfile
FormulaC20H28O3
Net Charge0
Average Mass316.441
Monoisotopic Mass316.20384
SMILESCC(C)C1=C2[C@H]3C[C@@H](O)C(CO)=CC(=O)[C@]3(C)CC[C@@]2(C)C=C1
InChIInChI=1S/C20H28O3/c1-12(2)14-5-6-19(3)7-8-20(4)15(18(14)19)10-16(22)13(11-21)9-17(20)23/h5-6,9,12,15-16,21-22H,7-8,10-11H2,1-4H3/t15-,16-,19-,20-/m1/s1
InChIKeyQQEHZATWBMXTPW-XNFNUYLZSA-N
Species of MetaboliteComponentSourceComments
Cyathus helenae (ncbitaxon:380658) - DOI (10.1016/s0040-4039(01)84751-1)
ChEBI Ontology
Outgoing Relation(s)
Allocyathin-B3 (CHEBI:200690) is a diterpenoid (CHEBI:23849)
IUPAC Name 
(3aS,5aR,9R,10aR)-9-hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-5,9,10,10a-tetrahydro-4H-cyclohepta[e]inden-6-one
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9488087ChemSpider