Structure database (LMSD)

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LM IDLMPK12010048
Common Name-
Systematic NamePelargonidin 3-(6''-p-coumarylglucoside)-5-(4'''-malonylglucoside)
Synonyms-
Exact Mass
827.2035 (neutral)    Calculate m/z:
FormulaC39H39O20
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAnthocyanidins [PK1201]
PubChem CID44256653
METABOLOMICS IDFL7AAAGL0034
InChIKeyMDEOANVPTRUJEP-TWXJYNGASA-O  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C39H38O20/c40-15-26-37(59-30(47)14-28(44)45)33(50)35(52)39(57-26)55-24-
12-21(43)11-23-22(24)13-25(36(54-23)18-4-8-20(42)9-5-18)56-38-34(51)32(49)31(48)
27(58-38)16-53-29(46)10-3-17-1-6-19(41)7-2-17/h1-13,26-27,31-35,37-40,48-52H,14-
16H2,(H3-,41,42,43,44,45,46)/p+1/t26?,27?,31-,32?,33-,34?,35?,37-,38-,39-/m1/s1
SMILES-
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms59Rings6Aromatic Rings4Rotatable Bonds15
 van der Waals
Molecular Volume
703.02Topological Polar
Surface Area
324.33Hydrogen
Bond Donors
10Hydrogen
Bond Acceptors
20
 logP3.58Molar
Refractivity
201.42