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CHEBI:227834 - Diasteltoxin C

ChEBI IDCHEBI:227834
ChEBI NameDiasteltoxin C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC46H60O14
Net Charge0
Average Mass836.972
Monoisotopic Mass836.39831
SMILESCC[C@H]1O[C@@H]2O[C@H](/C=C/C=C/C3C(c4oc(=O)cc(OC)c4C)C(/C=C/C=C/[C@H]4O[C@H]5O[C@H](CC)[C@](C)(O)[C@@]5(C)[C@H]4O)C3c3oc(=O)cc(OC)c3C)[C@H](O)[C@]2(C)[C@@]1(C)O
InChIInChI=1S/C46H60O14/c1-11-31-45(7,51)43(5)39(49)27(55-41(43)57-31)19-15-13-17-25-35(37-23(3)29(53-9)21-33(47)59-37)26(36(25)38-24(4)30(54-10)22-34(48)60-38)18-14-16-20-28-40(50)44(6)42(56-28)58-32(12-2)46(44,8)52/h13-22,25-28,31-32,35-36,39-42,49-52H,11-12H2,1-10H3/b17-13+,18-14+,19-15+,20-16+/t25?,26?,27-,28-,31-,32-,35?,36?,39+,40+,41+,42+,43+,44+,45+,46+/m1/s1
InChIKeyILMKRUCNFZCNDJ-UNPPWJPFSA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - PubMed (27571434)
ChEBI Ontology
Outgoing Relation(s)
Diasteltoxin C (CHEBI:227834) is a furofuran (CHEBI:47790)
IUPAC Name 
6-[2,4-bis[(1E,3E)-4-[(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]buta-1,3-dienyl]-3-(4-methoxy-3-methyl-6-oxopyran-2-yl)cyclobutyl]-4-methoxy-5-methylpyran-2-one
Manual XrefsDatabases
78445329ChemSpider