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CHEBI:201711 - (E)-4-[(1S,2S,6S)-4-[chloro(methoxy)methyl]-2-hydroxy-3-(2-hydroxyheptyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid

ChEBI IDCHEBI:201711
ChEBI Name(E)-4-[(1S,2S,6S)-4-[chloro(methoxy)methyl]-2-hydroxy-3-(2-hydroxyheptyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H29ClO7
Net Charge0
Average Mass416.898
Monoisotopic Mass416.16018
SMILESCCCCCC(O)CC1=C(C(Cl)OC)C(=O)[C@H]2O[C@@]2(C/C=C(\C)C(=O)O)[C@H]1O
InChIInChI=1S/C20H29ClO7/c1-4-5-6-7-12(22)10-13-14(18(21)27-3)15(23)17-20(28-17,16(13)24)9-8-11(2)19(25)26/h8,12,16-18,22,24H,4-7,9-10H2,1-3H3,(H,25,26)/b11-8+/t12?,16-,17+,18?,20-/m0/s1
InChIKeyLLXPVCOJUSFMCM-HIYIFQFDSA-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)-4-[chloro(methoxy)methyl]-2-hydroxy-3-(2-hydroxyheptyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid (CHEBI:201711) is a heterocyclic fatty acid (CHEBI:48847)
IUPAC Name 
(E)-4-[(1S,2S,6S)-4-[chloro(methoxy)methyl]-2-hydroxy-3-(2-hydroxyheptyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
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