CHEBI:218548 - Avertoxin A

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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 Avertoxin A
ChEBI ID CHEBI:218548
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H36O7
Net Charge 0
Average Mass 472.578
Monoisotopic Mass 472.24610
InChI InChI=1S/C27H36O7/c1-7-22-27(6,30)26(5)24(29)20(33-25(26)34-22)13-11-9-8-10-12-19-18(4)21(16-23(28)32-19)31-15-14-17(2)3/h8-14,16,20,22,24-25,29-30H,7,15H2,1-6H3/b9-8+,12-10+,13-11+/t20-,22-,24+,25+,26+,27+/m1/s1
InChIKey XRHRBPSOJYHQQK-KOFRSBIISA-N
SMILES O=C1OC(=C(C)C(=C1)OCC=C(C)C)/C=C/C=C/C=C/[C@H]2O[C@H]3O[C@H](CC)[C@@]([C@]3([C@H]2O)C)(O)C
Metabolite of Species Details
Aspergillus (NCBI:txid5052) See: PubMed
ChEBI Ontology
Outgoing Avertoxin A (CHEBI:218548) is a furofuran (CHEBI:47790)
IUPAC Name
6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrouro[2,3-b]uran-5-yl]hexa-1,3,5-trienyl]-5-methyl-4-(3-methylbut-2-enoxy)pyran-2-one
Manual Xref Database
58910237 ChemSpider
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