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CHEBI:182049 - (E)-2-(Hydroxymethyl)-3-[(3aalpha)-3-oxo-5beta-isopropyl-7aalpha-hydroxyoctahydroisobenzofuran-4alpha-yl]acrylic acid

ChEBI IDCHEBI:182049
ChEBI Name(E)-2-(Hydroxymethyl)-3-[(3aalpha)-3-oxo-5beta-isopropyl-7aalpha-hydroxyoctahydroisobenzofuran-4alpha-yl]acrylic acid
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SubmitterMetaboLights
DownloadsMolfile
FormulaC15H22O6
Net Charge0
Average Mass298.335
Monoisotopic Mass298.14164
SMILES[H][C@@]12C(=O)OC[C@]1(O)CC[C@H](C(C)C)[C@H]2/C=C(\CO)C(=O)O
InChIInChI=1S/C15H22O6/c1-8(2)10-3-4-15(20)7-21-14(19)12(15)11(10)5-9(6-16)13(17)18/h5,8,10-12,16,20H,3-4,6-7H2,1-2H3,(H,17,18)/b9-5+/t10-,11-,12-,15-/m1/s1
InChIKeyWGNDRSIKIXVFLD-HXYHFMIISA-N
ChEBI Ontology
Outgoing Relation(s)
(E)-2-(Hydroxymethyl)-3-[(3aalpha)-3-oxo-5beta-isopropyl-7aalpha-hydroxyoctahydroisobenzofuran-4alpha-yl]acrylic acid (CHEBI:182049) is a terpene lactone (CHEBI:37668)
IUPAC Name 
(E)-3-[(3aS,4S,5R,7aS)-7a-hydroxy-3-oxo-5-propan-2-yl-1,3a,4,5,6,7-hexahydro-2-benzouran-4-yl]-2-(hydroxymethyl)prop-2-enoic acid
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