Structure database (LMSD)

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LM IDLMPK12112418
Common NameMyricetin 3-(6''-galloylgalactoside)
Systematic Name-
Synonyms-
Exact Mass
632.1014 (neutral)    Calculate m/z:
FormulaC28H24O17
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassFlavones and Flavonols [PK1211]
PubChem CID44259424
METABOLOMICS IDFL5FAGGA0007
InChIKeyFOMYLMGOSTVYEE-WXIHOVKHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C28H24O17/c29-10-5-11(30)18-16(6-10)43-25(8-1-12(31)19(35)13(32)2-8)26(
22(18)38)45-28-24(40)23(39)21(37)17(44-28)7-42-27(41)9-3-14(33)20(36)15(34)4-9/h
1-6,17,21,23-24,28-37,39-40H,7H2/t17-,21+,23?,24?,28+/m1/s1
SMILESC1(O)=CC2OC(C3C=C(O)C(O)=C(O)C=3)=C(O[C@@H]3O[C@H](COC(C4C=C(O)C(O)=C(O)C=4)=O)[
C@H](O)C(O)C3O)C(=O)C=2C(O)=C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms45Rings5Aromatic Rings4Rotatable Bonds7
 van der Waals
Molecular Volume
505.31Topological Polar
Surface Area
299.57Hydrogen
Bond Donors
11Hydrogen
Bond Acceptors
17
 logP2.76Molar
Refractivity
148.43