Structure database (LMSD)

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LM IDLMPK12010044
Common Name-
Systematic NamePelargonidin 3-(6''-ferulylglucoside)-5-glucoside
Synonyms-
Exact Mass
771.2136 (neutral)    Calculate m/z:
FormulaC37H39O18
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAnthocyanidins [PK1201]
PubChem CID44256649
METABOLOMICS IDFL7AAAGL0030
InChIKeyPXLHGVJUPQEPEJ-JWAGZAIVSA-O  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C37H38O18/c1-49-24-10-16(2-8-21(24)41)3-9-28(42)50-15-27-30(44)32(46)34
(48)37(55-27)53-25-13-20-22(51-35(25)17-4-6-18(39)7-5-17)11-19(40)12-23(20)52-36
-33(47)31(45)29(43)26(14-38)54-36/h2-13,26-27,29-34,36-38,43-48H,14-15H2,1H3,(H2
-,39,40,41,42)/p+1/t26?,27?,29-,30-,31+,32?,33?,34?,36-,37-/m1/s1
SMILES-
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms55Rings6Aromatic Rings4Rotatable Bonds12
 van der Waals
Molecular Volume
656.12Topological Polar
Surface Area
290.19Hydrogen
Bond Donors
10Hydrogen
Bond Acceptors
18
 logP3.56Molar
Refractivity
191.84