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CHEBI:198813 - Macrophorin E

Default Structure
ChEBI IDCHEBI:198813
ChEBI NameMacrophorin E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H34O7
Net Charge0
Average Mass446.540
Monoisotopic Mass446.23045
SMILESC=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@]12O[C@@H]1[C@H](O)C(COC(=O)CC(=O)O)=CC2=O
InChIInChI=1S/C25H34O7/c1-14-6-7-17-23(2,3)8-5-9-24(17,4)16(14)12-25-18(26)10-15(21(30)22(25)32-25)13-31-20(29)11-19(27)28/h10,16-17,21-22,30H,1,5-9,11-13H2,2-4H3,(H,27,28)/t16-,17-,21+,22+,24+,25-/m0/s1
InChIKeySRCFAZGFCQQNCT-QNRNBLPNSA-N
Species of MetaboliteComponentSourceComments
Botryosphaeria berengeriana (ncbitaxon:509207) - PubMed (27393596)
ChEBI Ontology
Outgoing Relation(s)
Macrophorin E (CHEBI:198813) is a cyclohexenones (CHEBI:48953)
IUPAC Name 
3-[[(1R,2R,6R)-6-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-oxopropanoic acid
Manual XrefsDatabases
78436408ChemSpider