CHEBI:207321 - Avertoxin C

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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 C
ChEBI ID CHEBI:207321
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H34O9
Net Charge 0
Average Mass 502.560
Monoisotopic Mass 502.22028
InChI InChI=1S/C27H34O9/c1-16(24(30)32-6)13-14-33-21-15-22(28)35-19(17(21)2)11-9-7-8-10-12-20-23(29)26(4)25(36-20)34-18(3)27(26,5)31/h7-13,15,18,20,23,25,29,31H,14H2,1-6H3/b8-7+,11-9+,12-10+,16-13+/t18-,20-,23+,25-,26+,27+/m1/s1
InChIKey VYFFJGIOFZRTHR-JXOAWMPUSA-N
SMILES O=C1OC(=C(C)C(=C1)OC/C=C(/C(=O)OC)\C)/C=C/C=C/C=C/[C@H]2O[C@H]3O[C@H](C)[C@@]([C@]3([C@H]2O)C)(O)C
Metabolite of Species Details
Aspergillus (NCBI:txid5052) See: PubMed
ChEBI Ontology
Outgoing Avertoxin C (CHEBI:207321) is a furofuran (CHEBI:47790)
IUPAC Name
methyl (E)-4-[2-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-3,4-dihydroxy-2,3,3a-trimethyl-2,4,5,6a-tetrahydrouro[2,3-b]uran-5-yl]hexa-1,3,5-trienyl]-3-methyl-6-oxopyran-4-yl]oxy-2-methylbut-2-enoate
Manual Xref Database
58910239 ChemSpider
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