Structure database (LMSD)

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LM IDLMPK12140044
Common NameBrosimacutin C
Systematic Name-
Synonyms-
Exact Mass
342.1467 (neutral)    Calculate m/z:
FormulaC20H22O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassFlavanones [PK1214]
PubChem CID10936790
METABOLOMICS IDFL2F1ANI0011
InChIKeyRFBOXBGSYTWSBN-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H22O5/c1-20(2,24)10-9-15-16(22)8-7-14-17(23)11-18(25-19(14)15)12-3-5
-13(21)6-4-12/h3-8,18,21-22,24H,9-11H2,1-2H3
SMILESC1C=C(O)C(CCC(C)(O)C)=C2OC(C3C=CC(O)=CC=3)CC(=O)C=12
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings3Aromatic Rings2Rotatable Bonds4
 van der Waals
Molecular Volume
321.15Topological Polar
Surface Area
89.06Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP3.79Molar
Refractivity
93.66