Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12010020
Common Name-
Systematic NamePelargonidin 3-neohesperidoside
Synonyms-
Exact Mass
579.1714 (neutral)    Calculate m/z:
FormulaC27H31O14
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAnthocyanidins [PK1201]
PubChem CID44256625
METABOLOMICS IDFL7AAAGL0006
InChIKeyLOTQYUGZMRODMN-KDKALJOXSA-O  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H30O14/c1-10-19(32)21(34)23(36)26(37-10)41-25-22(35)20(33)18(9-28)40
-27(25)39-17-8-14-15(31)6-13(30)7-16(14)38-24(17)11-2-4-12(29)5-3-11/h2-8,10,18-
23,25-28,32-36H,9H2,1H3,(H2-,29,30,31)/p+1/t10?,18?,19-,20+,21?,22?,23-,25?,26-,
27+/m0/s1
SMILES-
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms41Rings5Aromatic Rings3Rotatable Bonds6
 van der Waals
Molecular Volume
484.42Topological Polar
Surface Area
234.43Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
14
 logP2.68Molar
Refractivity
142.28