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CHEBI:216551 - Asperbutenolide A

ChEBI IDCHEBI:216551
ChEBI NameAsperbutenolide A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H48O15
Net Charge0
Average Mass864.897
Monoisotopic Mass864.29932
SMILESCOC(=O)[C@]1(Cc2ccc(O)c(C[C@H](O)C(C)(C)OC3=C(c4ccc(O)cc4)[C@](Cc4ccc(O)c(CC=C(C)C)c4)(C(=O)OC)OC3=O)c2)OC(=O)C(O)=C1c1ccc(O)cc1
InChIInChI=1S/C48H48O15/c1-26(2)7-10-31-21-27(8-19-35(31)51)25-48(45(58)60-6)39(30-13-17-34(50)18-14-30)41(43(56)63-48)61-46(3,4)37(53)23-32-22-28(9-20-36(32)52)24-47(44(57)59-5)38(40(54)42(55)62-47)29-11-15-33(49)16-12-29/h7-9,11-22,37,49-54H,10,23-25H2,1-6H3/t37-,47+,48+/m0/s1
InChIKeyXRXQMZPSBVWOJK-VGNREWJASA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - DOI (10.1016/j.tetlet.2020.152193)
ChEBI Ontology
Outgoing Relation(s)
Asperbutenolide A (CHEBI:216551) has functional parent tetracarboxylic acid (CHEBI:35742)
Asperbutenolide A (CHEBI:216551) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-[(2S)-2-hydroxy-3-[(5R)-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(4-hydroxyphenyl)-5-methoxycarbonyl-2-oxouran-3-yl]oxy-3-methylbutyl]phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxouran-2-carboxylate
Manual XrefsDatabases
101936365ChemSpider