Structure database (LMSD)

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LM IDLMPK12010010
Common Name-
Systematic NamePelargonidin 3-galactoside-5-glucoside
Synonyms-
Exact Mass
595.1663 (neutral)    Calculate m/z:
FormulaC27H31O15
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAnthocyanidins [PK1201]
PubChem CID44256615
METABOLOMICS IDFL7AAAGA0004
InChIKeySLCKJKWFULXZBD-ZIMZFXMASA-O  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)
7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27/h1-7,17-
24,26-29,32-37H,8-9H2,(H-,30,31)/p+1/t17?,18?,19-,20+,21+,22?,23?,24?,26-,27-/m1
/s1
SMILES-
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms42Rings5Aromatic Rings3Rotatable Bonds7
 van der Waals
Molecular Volume
493.21Topological Polar
Surface Area
254.66Hydrogen
Bond Donors
10Hydrogen
Bond Acceptors
15
 logP1.58Molar
Refractivity
144.28