Structure database (LMSD)

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LM IDLMPK12010043
Common Name-
Systematic NamePelargonidin 3-[6-(3-glucosylcaffeyl)glucoside]-5-glucoside
Synonyms-
Exact Mass
919.2508 (neutral)    Calculate m/z:
FormulaC42H47O23
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAnthocyanidins [PK1201]
PubChem CID44256648
METABOLOMICS IDFL7AAAGL0029
InChIKeyHTLUCIJWECOOTO-FHILFNMASA-O  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C42H46O23/c43-13-26-30(49)33(52)36(55)40(63-26)60-23-11-19(46)10-22-20(
23)12-25(39(59-22)17-3-5-18(45)6-4-17)62-42-38(57)35(54)32(51)28(65-42)15-58-29(
48)8-2-16-1-7-21(47)24(9-16)61-41-37(56)34(53)31(50)27(14-44)64-41/h1-12,26-28,3
0-38,40-44,49-57H,13-15H2,(H2-,45,46,47,48)/p+1/t26?,27?,28?,30-,31-,32-,33+,34+
,35?,36?,37?,38?,40-,41-,42-/m1/s1
SMILES-
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms65Rings7Aromatic Rings4Rotatable Bonds14
 van der Waals
Molecular Volume
774.21Topological Polar
Surface Area
382.41Hydrogen
Bond Donors
14Hydrogen
Bond Acceptors
23
 logP2.45Molar
Refractivity
222.74