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CHEBI:202131 - Butyrolactone I 3-sulfate

ChEBI IDCHEBI:202131
ChEBI NameButyrolactone I 3-sulfate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H24O10S
Net Charge0
Average Mass504.513
Monoisotopic Mass504.10902
SMILESCOC(=O)[C@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(OS(=O)(=O)O)=C1c1ccc(O)cc1
InChIInChI=1S/C24H24O10S/c1-14(2)4-6-17-12-15(5-11-19(17)26)13-24(23(28)32-3)20(16-7-9-18(25)10-8-16)21(22(27)33-24)34-35(29,30)31/h4-5,7-12,25-26H,6,13H2,1-3H3,(H,29,30,31)/t24-/m1/s1
InChIKeyQRQVCSIFYBTLJW-XMMPIXPASA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - PubMed (18271552)
ChEBI Ontology
Outgoing Relation(s)
Butyrolactone I 3-sulfate (CHEBI:202131) is a fatty acid ester (CHEBI:35748)
IUPAC Name 
methyl (2R)-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxo-4-sulooxyuran-2-carboxylate
Manual XrefsDatabases
23328204ChemSpider