Structure database (LMSD)
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  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12030004
Common NameProcyanidin B4 (W)
Systematic Name-
Synonyms-
Exact Mass
578.1424 (neutral)    Calculate m/z:
FormulaC30H26O12
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassProanthocyanidins [PK1203]
PubChem CID147299
KEGG IDC10238
HMDB IDHMDB0013690
CHEBI ID27589
InChIKeyXFZJEEAOWLFHDH-VUGKQVTMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28-,29-/m1/s1
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SMILES
C1(O)=CC2O[C@H](C3C=CC(O)=C(O)C=3)[C@@H](O)[C@H](C3=C(O)C=C(O)C4C[C@@H](O)[C@@H](C5C=CC(O)=C(O)C=5)OC=43)C=2C(O)=C1
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms42Rings6Aromatic Rings4Rotatable Bonds3
 van der Waals
Molecular Volume		483.60Topological Polar
Surface Area		224.90Hydrogen
Bond Donors		10Hydrogen
Bond Acceptors		12
 logP3.57Molar
Refractivity		144.41