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CHEBI:208562 - 3'-isoamylene butyrolactone IV

ChEBI IDCHEBI:208562
ChEBI Name3'-isoamylene butyrolactone IV
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SubmitterMetaboLights
DownloadsMolfile
FormulaC29H32O8
Net Charge0
Average Mass508.567
Monoisotopic Mass508.20972
SMILESCOC(=O)[C@]1(Cc2ccc3c(c2)CC(C(C)(C)O)O3)OC(=O)C(O)=C1c1ccc(O)c(CC=C(C)C)c1
InChIInChI=1S/C29H32O8/c1-16(2)6-8-18-13-19(9-10-21(18)30)24-25(31)26(32)37-29(24,27(33)35-5)15-17-7-11-22-20(12-17)14-23(36-22)28(3,4)34/h6-7,9-13,23,30-31,34H,8,14-15H2,1-5H3/t23?,29-/m1/s1
InChIKeyLESABLYBGJUZPQ-GJQLDDCUSA-N
Species of MetaboliteComponentSourceComments
Aspergillus terreus (ncbitaxon:33178) - DOI (10.1039/c8ra01840e)
ChEBI Ontology
Outgoing Relation(s)
3'-isoamylene butyrolactone IV (CHEBI:208562) is a 1-benzofurans (CHEBI:38830)
IUPAC Name 
methyl (2R)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzouran-5-yl]methyl]-5-oxouran-2-carboxylate
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