CHEBI:198813 - Macrophorin E

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Macrophorin E
ChEBI ID CHEBI:198813
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H34O7
Net Charge 0
Average Mass 446.540
Monoisotopic Mass 446.23045
InChI InChI=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
InChIKey SRCFAZGFCQQNCT-QNRNBLPNSA-N
SMILES O=C1C=C([C@@H](O)[C@@H]2[C@]1(O2)C[C@H]3C(=C)CC[C@@H]4[C@@]3(CCCC4(C)C)C)COC(=O)CC(=O)O
Metabolite of Species Details
Botryosphaeria berengeriana (NCBI:txid509207) See: PubMed
ChEBI Ontology
Outgoing 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 Xref Database
78436408 ChemSpider
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