Structure database (LMSD)

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LM IDLMPK12010042
Common NameBisdemalonylsalvianin
Systematic Name-
Synonyms-
Exact Mass
757.1980 (neutral)    Calculate m/z:
FormulaC36H37O18
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAnthocyanidins [PK1201]
PubChem CID44256647
METABOLOMICS IDFL7AAAGL0028
InChIKeyMLLMLJXCGLXOIJ-SUEAWXRRSA-O  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(
23)12-24(34(50-22)16-3-5-17(38)6-4-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(
42)8-2-15-1-7-20(40)21(41)9-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39
,40,41,42)/p+1/t25?,26?,28-,29-,30+,31?,32?,33?,35-,36-/m1/s1
SMILES-
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms54Rings6Aromatic Rings4Rotatable Bonds11
 van der Waals
Molecular Volume
638.82Topological Polar
Surface Area
301.19Hydrogen
Bond Donors
11Hydrogen
Bond Acceptors
18
 logP3.26Molar
Refractivity
186.96