Structure database (LMSD)

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LM IDLMPK12112422
Common NameMyricetin 3-rutinoside
Systematic Name-
Synonyms-
Exact Mass
626.1483 (neutral)    Calculate m/z:
FormulaC27H30O17
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassFlavones and Flavonols [PK1211]
PubChem CID44259428
METABOLOMICS IDFL5FAGGL0003
InChIKeyQCIILLDRJZPUDI-HSGFTUQLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H30O17/c1-7-16(32)20(36)22(38)26(41-7)40-6-14-18(34)21(37)23(39)27(4
3-14)44-25-19(35)15-10(29)4-9(28)5-13(15)42-24(25)8-2-11(30)17(33)12(31)3-8/h2-5
,7,14,16,18,20-23,26-34,36-39H,6H2,1H3/t7?,14?,16-,18+,20-,21?,22?,23?,26+,27-/m
0/s1
SMILES-
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms44Rings5Aromatic Rings3Rotatable Bonds6
 van der Waals
Molecular Volume
509.47Topological Polar
Surface Area
293.80Hydrogen
Bond Donors
11Hydrogen
Bond Acceptors
17
 logP2.07Molar
Refractivity
147.58