Structure database (LMSD)

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LM IDLMPK12030002
Common NameProcyanidin B2 (W)
Systematic Name-
Synonyms-
Exact Mass
578.1424 (neutral)    Calculate m/z:
FormulaC30H26O12
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassProanthocyanidins [PK1203]
PubChem CID122738
HMDB IDHMDB0033973
CAYMAN ID19865
InChIKeyXFZJEEAOWLFHDH-NFJBMHMQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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
SMILESC1(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
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