Structure database (LMSD)

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LM IDLMPK12010033
Common Name-
Systematic NamePelargonidin 3-[6-(3-glucosylcaffeyl) glucoside]
Synonyms-
Exact Mass
757.1980 (neutral)    Calculate m/z:
FormulaC36H37O18
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAnthocyanidins [PK1201]
PubChem CID44256638
METABOLOMICS IDFL7AAAGL0019
InChIKeyKFWADCOQNMESHV-STVIDIHASA-O  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-9-15(1-7-20(23)40)2-8-27(42)49-14-26-29(44)31(46)33(48)36(54-26)52-24-12-19-21(41)10-18(39)11-22(19)50-34(24)16-3-5-17(38)6-4-16/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+/m0/s1
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SMILES
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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