RefMet Compound Details

RefMet IDRM0118048
MW structure70165 (View MW Metabolite Database details)
RefMet namePinolidoxin
Systematic name[(5E)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OC1CC/C=C/C(C(C(CCC)OC1=O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass338.172940 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC18H26O6View other entries in RefMet with this formula
InChIInChI=1S/C18H26O6/c1-3-5-6-12-16(20)23-15-11-8-7-10-13(19)17(21)14(9-4-2)24-18(15)22/h3,5-7,10,12-15,17,19,21H,4,8-9,11H2,1-2H3/b5
-3+,10-7+,12-6+
InChIKeyTXPRZPDVUZCNLB-YECGNMMBSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganoheterocyclic compounds
Main ClassOxocins
Sub ClassOxocins
Pubchem CID5281169
ChEBI ID8223
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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