Structure database (LMSD)

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LM IDLMPK12010040
Common Name-
Systematic NamePelargonidin 3-(6''-succinylglucoside)-5-glucoside
Synonyms-
Exact Mass
695.1823 (neutral)    Calculate m/z:
FormulaC31H35O18
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAnthocyanidins [PK1201]
PubChem CID44256645
METABOLOMICS IDFL7AAAGL0026
InChIKeyWEDQIJAUFIWMNC-AQEAGXJDSA-O  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C31H34O18/c32-10-19-23(38)25(40)27(42)30(48-19)46-17-8-14(34)7-16-15(17
)9-18(29(45-16)12-1-3-13(33)4-2-12)47-31-28(43)26(41)24(39)20(49-31)11-44-22(37)
6-5-21(35)36/h1-4,7-9,19-20,23-28,30-32,38-43H,5-6,10-11H2,(H2-,33,34,35,36)/p+1
/t19?,20?,23-,24-,25+,26?,27?,28?,30-,31-/m1/s1
SMILES-
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms49Rings5Aromatic Rings3Rotatable Bonds12
 van der Waals
Molecular Volume
583.50Topological Polar
Surface Area
298.03Hydrogen
Bond Donors
10Hydrogen
Bond Acceptors
18
 logP2.00Molar
Refractivity
165.02