Structure database (LMSD)

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LM IDLMPK12140042
Common NameBrosimacutin A
Systematic Name-
Synonyms-
Exact Mass
358.1416 (neutral)    Calculate m/z:
FormulaC20H22O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassFlavanones [PK1214]
PubChem CID10970379
METABOLOMICS IDFL2F1ANI0009
InChIKeyMCDSHLATEYMKDN-ZENAZSQFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H22O6/c1-20(2,25)18(24)9-14-15(22)8-7-13-16(23)10-17(26-19(13)14)11-
3-5-12(21)6-4-11/h3-8,17-18,21-22,24-25H,9-10H2,1-2H3/t17-,18?/m0/s1
SMILESC1C=C(O)C(CC(C(C)(O)C)O)=C2O[C@H](C3C=CC(O)=CC=3)CC(=O)C=12
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings3Aromatic Rings2Rotatable Bonds4
 van der Waals
Molecular Volume
329.94Topological Polar
Surface Area
109.29Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
6
 logP3.05Molar
Refractivity
95.56