CHEBI:227214 - Isoasteltoxin

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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 Isoasteltoxin
ChEBI ID CHEBI:227214
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C23H30O7
Net Charge 0
Average Mass 418.486
Monoisotopic Mass 418.19915
InChI InChI=1S/C23H30O7/c1-6-18-23(4,26)22(3)20(25)16(29-21(22)30-18)12-10-8-7-9-11-15-14(2)17(27-5)13-19(24)28-15/h7-13,16,18,20-21,25-26H,6H2,1-5H3/b8-7-,11-9-,12-10+/t16-,18-,20+,21+,22+,23+/m1/s1
InChIKey GPXPJKFETRLRAS-USSSIYHESA-N
SMILES O=C1OC(=C(C)C(=C1)OC)/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 Isoasteltoxin (CHEBI:227214) is a furofuran (CHEBI:47790)
IUPAC Name
6-[(1Z,3Z,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]-4-methoxy-5-methylpyran-2-one
Manual Xref Database
78438867 ChemSpider
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