Structure database (LMSD)

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LM IDLMPK12010032
Common Name-
Systematic NamePelargonidin 3-(6''-caffeylglucoside)
Synonyms-
Exact Mass
595.1452 (neutral)    Calculate m/z:
FormulaC30H27O13
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAnthocyanidins [PK1201]
PubChem CID44256637
METABOLOMICS IDFL7AAAGL0018
InChIKeyOUWGZZOPFVOIFO-RYHKZSCWSA-O  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H26O13/c31-16-5-3-15(4-6-16)29-23(12-18-20(34)10-17(32)11-22(18)41-2
9)42-30-28(39)27(38)26(37)24(43-30)13-40-25(36)8-2-14-1-7-19(33)21(35)9-14/h1-12
,24,26-28,30,37-39H,13H2,(H4-,31,32,33,34,35,36)/p+1/t24?,26-,27?,28?,30-/m1/s1
SMILES-
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms43Rings5Aromatic Rings4Rotatable Bonds8
 van der Waals
Molecular Volume
503.43Topological Polar
Surface Area
219.97Hydrogen
Bond Donors
8Hydrogen
Bond Acceptors
13
 logP4.07Molar
Refractivity
151.18