Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12010012
Common Name-
Systematic NamePelargonidin 3-[2''-(2'''-trans-caffeoyl-β-D-glucopyranosyl)-β-D-
galactopyranoside]
Synonyms-
Exact Mass
757.1980 (neutral)    Calculate m/z:
FormulaC36H37O18
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAnthocyanidins [PK1201]
PubChem CID44256617
METABOLOMICS IDFL7AAAGA0006
InChIKeyGYZHQYZFUONYNA-DIXFNOGFSA-O  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C36H36O18/c37-13-25-29(46)31(48)34(35(51-25)50-24-12-19-21(42)10-18(40)
11-23(19)49-32(24)16-3-5-17(39)6-4-16)54-36-33(30(47)28(45)26(14-38)52-36)53-27(
44)8-2-15-1-7-20(41)22(43)9-15/h1-12,25-26,28-31,33-38,45-48H,13-14H2,(H4-,39,40
,41,42,43,44)/p+1/t25?,26-,28-,29+,30?,31+,33?,34?,35-,36+/m1/s1
SMILESC1(O)=CC(O)=CC2[O+]=C(C3C=CC(O)=CC=3)C(O[C@H]3C(O[C@@H]4O[C@H](CO)[C@@H](O)C(O)C
4OC(=O)/C=C/C4C=CC(O)=C(O)C=4)[C@@H](O)[C@@H](O)C(CO)O3)=CC1=2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms54Rings6Aromatic Rings4Rotatable Bonds11
 van der Waals
Molecular Volume
638.82Topological Polar
Surface Area
301.19Hydrogen
Bond Donors
11Hydrogen
Bond Acceptors
18
 logP3.61Molar
Refractivity
186.86