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CHEBI:195257 - orobanchol ABC-rings

ChEBI IDCHEBI:195257
ChEBI Nameorobanchol ABC-rings
Stars
DefinitionAn indenofuran that is (3aS,8bR)-3,3a,4,5,6,7,8,8b-octahydro-2H-indeno[1,2-b]furan substituted by oxo, hydroxymethylidene, hydroxy, methyl, and methyl groups at positions 2, 3, 4, 8, and 8, respectively.
Last Modified4 July 2023
SubmitterElisabeth Coudert
DownloadsMolfile
FormulaC14H18O4
Net Charge0
Average Mass250.294
Monoisotopic Mass250.12051
SMILES[H][C@@]12OC(=O)/C(=C/O)[C@]1([H])[C@@H](O)C1=C2C(C)(C)CCC1
InChIInChI=1S/C14H18O4/c1-14(2)5-3-4-7-10(14)12-9(11(7)16)8(6-15)13(17)18-12/h6,9,11-12,15-16H,3-5H2,1-2H3/b8-6+/t9-,11+,12-/m1/s1
InChIKeyRRADQMRHCHUZBZ-BTRAOZKXSA-N
ChEBI Ontology
Outgoing Relation(s)
orobanchol ABC-rings (CHEBI:195257) is a enol (CHEBI:33823)
orobanchol ABC-rings (CHEBI:195257) is a indenofuran (CHEBI:149453)
orobanchol ABC-rings (CHEBI:195257) is a secondary alcohol (CHEBI:35681)
orobanchol ABC-rings (CHEBI:195257) is a γ-lactone (CHEBI:37581)
Incoming Relation(s)
orobanchol (CHEBI:195254) has functional parent orobanchol ABC-rings (CHEBI:195257)
IUPAC Name 
(3E,3aR,4R,8bR)-4-hydroxy-3-(hydroxymethylidene)-8,8-dimethyl-3,3a,4,5,6,7,8,8b-octahydro-2H-indeno[1,2-b]furan-2-one
UniProt Name  Source
orobanchol ABC-ringsUniProt
Citations