EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:201657 - Butylrolactone IV

ChEBI IDCHEBI:201657
ChEBI NameButylrolactone IV
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H24O8
Net Charge0
Average Mass440.448
Monoisotopic Mass440.14712
SMILESCOC(=O)[C@]1(Cc2ccc3c(c2)C[C@H](C(C)(C)O)O3)OC(=O)C(O)=C1c1ccc(O)cc1
InChIInChI=1S/C24H24O8/c1-23(2,29)18-11-15-10-13(4-9-17(15)31-18)12-24(22(28)30-3)19(20(26)21(27)32-24)14-5-7-16(25)8-6-14/h4-10,18,25-26,29H,11-12H2,1-3H3/t18-,24-/m1/s1
InChIKeyNVAIFFOQCAKMAH-HOYKHHGWSA-N
Species of MetaboliteComponentSourceComments
Aspergillus terreus (ncbitaxon:33178) - PubMed (10783079)
ChEBI Ontology
Outgoing Relation(s)
Butylrolactone IV (CHEBI:201657) is a 1-benzofurans (CHEBI:38830)
IUPAC Name 
methyl (2R)-4-hydroxy-3-(4-hydroxyphenyl)-2-[[(2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzouran-5-yl]methyl]-5-oxouran-2-carboxylate
Manual XrefsDatabases
9918657ChemSpider