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CHEBI:174964 - Macrophorin B

ChEBI IDCHEBI:174964
ChEBI NameMacrophorin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H30O5
Net Charge0
Average Mass374.477
Monoisotopic Mass374.20932
SMILES[H][C@@]12CCC(=C)[C@H](C[C@@]34O[C@]3([H])[C@H](O)C(CO)=CC4=O)[C@@]1(C)CCC(=O)C2(C)C
InChIInChI=1S/C22H30O5/c1-12-5-6-15-20(2,3)16(24)7-8-21(15,4)14(12)10-22-17(25)9-13(11-23)18(26)19(22)27-22/h9,14-15,18-19,23,26H,1,5-8,10-11H2,2-4H3/t14-,15-,18+,19+,21+,22-/m0/s1
InChIKeyZJZYSAJQOPJREK-MWQHCLGASA-N
ChEBI Ontology
Outgoing Relation(s)
Macrophorin B (CHEBI:174964) is a cyclohexenones (CHEBI:48953)
IUPAC Name 
(1R,5R,6R)-1-[[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]methyl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
Manual XrefsDatabases
58828312ChemSpider
Registry NumbersSources
CAS:85764-12-1ChemIDplus