Structure database (LMSD)

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LM IDLMPK12140033
Common NameBrosimacutin E
Systematic Name-
Synonyms-
Exact Mass
340.1311 (neutral)    Calculate m/z:
FormulaC20H20O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassFlavanones [PK1214]
PubChem CID11002308
METABOLOMICS IDFL2F1ANF0001
InChIKeyWLOCVXKIOFOGBF-ZENAZSQFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H20O5/c1-20(2,23)18-9-14-16(24-18)8-7-13-15(22)10-17(25-19(13)14)11-
3-5-12(21)6-4-11/h3-8,17-18,21,23H,9-10H2,1-2H3/t17-,18?/m0/s1
SMILESC1C=C2OC(C(C)(O)C)CC2=C2O[C@H](C3C=CC(O)=CC=3)CC(=O)C=12
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings4Aromatic Rings2Rotatable Bonds2
 van der Waals
Molecular Volume
308.79Topological Polar
Surface Area
80.13Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP3.75Molar
Refractivity
92.31