Structure database (LMSD)

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LM IDLMPK12010035
Common Name-
Systematic NamePelargonidin 3-(4'''-p-coumarylrutinoside)
Synonyms-
Exact Mass
725.2082 (neutral)    Calculate m/z:
FormulaC36H37O16
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAnthocyanidins [PK1201]
PubChem CID44256640
METABOLOMICS IDFL7AAAGL0021
InChIKeyBEVROOARDCQOJW-NSMUVCOESA-O  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C36H36O16/c1-16-33(52-27(41)11-4-17-2-7-19(37)8-3-17)30(44)32(46)35(48-
16)47-15-26-28(42)29(43)31(45)36(51-26)50-25-14-22-23(40)12-21(39)13-24(22)49-34
(25)18-5-9-20(38)10-6-18/h2-14,16,26,28-33,35-36,42-46H,15H2,1H3,(H3-,37,38,39,4
0,41)/p+1/t16?,26?,28-,29?,30-,31?,32?,33+,35-,36-/m1/s1
SMILES-
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms52Rings6Aromatic Rings4Rotatable Bonds10
 van der Waals
Molecular Volume
621.24Topological Polar
Surface Area
260.73Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
16
 logP4.65Molar
Refractivity
183.29