Structure database (LMSD)

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LM IDLMPK12010019
Common Name-
Systematic NamePelargonidin 3-gentiobioside
Synonyms-
Exact Mass
595.1663 (neutral)    Calculate m/z:
FormulaC27H31O15
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAnthocyanidins [PK1201]
PubChem CID44256624
METABOLOMICS IDFL7AAAGL0005
InChIKeyFFLWSYWCEZNCNG-DNKMJRJVSA-O  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)38-9-18-20(33)22(35)24(37)27(42-18)40-16-7-13-14(31)5-12(30)6-15(13)39-25(16)10-1-3-11(29)4-2-10/h1-7,17-24,26-28,32-37H,8-9H2,(H2-,29,30,31)/p+1/t17?,18?,19-,20-,21?,22?,23?,24?,26-,27-/m1/s1
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SMILES
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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
 logP1.93Molar
Refractivity
144.18