Structure database (LMSD)

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LM IDLMPK12010039
Common Name-
Systematic NamePelargonidin 3-glucoside-5-(6'''-malonylglucoside)
Synonyms-
Exact Mass
681.1667 (neutral)    Calculate m/z:
FormulaC30H33O18
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAnthocyanidins [PK1201]
PubChem CID44256644
METABOLOMICS IDFL7AAAGL0025
InChIKeyXAUWJGQEHRUDEM-WCHWMSHMSA-O  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H32O18/c31-9-18-22(37)24(39)26(41)30(47-18)46-17-7-14-15(44-28(17)11
-1-3-12(32)4-2-11)5-13(33)6-16(14)45-29-27(42)25(40)23(38)19(48-29)10-43-21(36)8
-20(34)35/h1-7,18-19,22-27,29-31,37-42H,8-10H2,(H2-,32,33,34,35)/p+1/t18?,19?,22
-,23-,24?,25+,26?,27?,29-,30-/m1/s1
SMILES-
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms48Rings5Aromatic Rings3Rotatable Bonds11
 van der Waals
Molecular Volume
566.20Topological Polar
Surface Area
298.03Hydrogen
Bond Donors
10Hydrogen
Bond Acceptors
18
 logP1.61Molar
Refractivity
160.40