Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12050011
Common NamePuerarin 4'-O-glucoside
Systematic Name-
Synonyms-
Exact Mass
578.1636 (neutral)    Calculate m/z:
FormulaC27H30O14
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassIsoflavonoids [PK1205]
PubChem CID44257212
METABOLOMICS IDFLIA1ADS0001
InChIKeyGZFMKWZQYRIRBD-HHMFYXENSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H30O14/c28-7-15-19(32)21(34)23(36)26(40-15)17-14(30)6-5-12-18(31)13(9-38-25(12)17)10-1-3-11(4-2-10)39-27-24(37)22(35)20(33)16(8-29)41-27/h1-6,9,15-16,19-24,26-30,32-37H,7-8H2/t15?,16?,19-,20+,21+,22?,23?,24?,26+,27+/m1/s1
Click to highlight InChI
SMILES
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms41Rings5Aromatic Rings3Rotatable Bonds6
 van der Waals
Molecular Volume
483.10Topological Polar
Surface Area
244.11Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
14
 logP1.91Molar
Refractivity
142.40