Structure database (LMSD)

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LM IDLMPK12010045
Common Name-
Systematic NamePelargonidin 3,5-di-(6-acetylglucoside)
Synonyms-
Exact Mass
679.1874 (neutral)    Calculate m/z:
FormulaC31H35O17
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAnthocyanidins [PK1201]
PubChem CID44256650
METABOLOMICS IDFL7AAAGL0031
InChIKeyMKERTHRUMOZXAQ-PNTQANCPSA-O  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C31H34O17/c1-12(32)42-10-21-23(36)25(38)27(40)30(47-21)45-19-8-16(35)7-
18-17(19)9-20(29(44-18)14-3-5-15(34)6-4-14)46-31-28(41)26(39)24(37)22(48-31)11-4
3-13(2)33/h3-9,21-28,30-31,36-41H,10-11H2,1-2H3,(H-,34,35)/p+1/t21?,22?,23-,24-,
25+,26?,27?,28?,30-,31-/m1/s1
SMILES-
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms48Rings5Aromatic Rings3Rotatable Bonds11
 van der Waals
Molecular Volume
574.71Topological Polar
Surface Area
266.80Hydrogen
Bond Donors
8Hydrogen
Bond Acceptors
17
 logP2.72Molar
Refractivity
163.37