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CHEBI:198104 - (E)-4-[(1S,2S,6S)-3-[(E)-hept-1-enyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid

ChEBI IDCHEBI:198104
ChEBI Name(E)-4-[(1S,2S,6S)-3-[(E)-hept-1-enyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC18H24O5
Net Charge0
Average Mass320.385
Monoisotopic Mass320.16237
SMILESCCCCC/C=C/C1=CC(=O)[C@H]2O[C@@]2(C/C=C(\C)C(=O)O)[C@H]1O
InChIInChI=1S/C18H24O5/c1-3-4-5-6-7-8-13-11-14(19)16-18(23-16,15(13)20)10-9-12(2)17(21)22/h7-9,11,15-16,20H,3-6,10H2,1-2H3,(H,21,22)/b8-7+,12-9+/t15-,16+,18-/m0/s1
InChIKeyGOKUWFBEIWEHHF-YICCVNQVSA-N
Species of MetaboliteComponentSourceComments
Pestalotiopsisspecies CR013 (ncbitaxon:1587512) - DOI (10.1016/j.phytol.2014.10.002)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
(E)-4-[(1S,2S,6S)-3-[(E)-hept-1-enyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid (CHEBI:198104) is a heterocyclic fatty acid (CHEBI:48847)
IUPAC Name 
(E)-4-[(1S,2S,6S)-3-[(E)-hept-1-enyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
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