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CHEBI:216644 - Simplicibetain

ChEBI IDCHEBI:216644
ChEBI NameSimplicibetain
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H38O5
Net Charge0
Average Mass430.585
Monoisotopic Mass430.27192
SMILESCOC(=O)C1=C(C)[C@@]2(C)C[C@]3(OC2=C(C)C1=O)[C@@H](C)CC[C@H]1C(C)(C)[C@H](O)CC[C@@]13C
InChIInChI=1S/C26H38O5/c1-14-9-10-17-23(4,5)18(27)11-12-25(17,7)26(14)13-24(6)16(3)19(22(29)30-8)20(28)15(2)21(24)31-26/h14,17-18,27H,9-13H2,1-8H3/t14-,17-,18+,24+,25-,26-/m0/s1
InChIKeyHZEVYBOSABKEMZ-DPXDLHFZSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (27396897)
ChEBI Ontology
Outgoing Relation(s)
Simplicibetain (CHEBI:216644) is a benzofurans (CHEBI:35259)
IUPAC Name 
methyl (3R,3'aR,4aS,7S,8S,8aS)-3-hydroxy-3'a,4,4,4',7,7',8a-heptamethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzouran]-5'-carboxylate
Manual XrefsDatabases
78437563ChemSpider