Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12030013
Common NameKandelin A-1
Systematic Name-
SynonymsCinchonain-1a-(4β->8)-catechin
Exact Mass
740.1741 (neutral)    Calculate m/z:
FormulaC39H32O15
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassProanthocyanidins [PK1203]
PubChem CID442686
KEGG IDC10233
CHEBI ID6110
InChIKeyNWZBNZUABGSPSN-ZBBQFUFDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C39H32O15/c40-19-4-1-14(7-23(19)44)17-11-30(50)52-29-13-27(48)33-34(35(51)37(54-39(33)31(17)29)16-3-6-21(42)25(46)9-16)32-26(47)12-22(43)18-10-28(49)36(53-38(18)32)15-2-5-20(41)24(45)8-15/h1-9,12-13,17,28,34-37,40-49,51H,10-11H2/t17-,28+,34+,35-,36-,37-/m1/s1
Click to highlight InChI
SMILES
C12OC(=O)C[C@H](C3C=C(O)C(O)=CC=3)C=1C1O[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=1C(O)=C2
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms54Rings8Aromatic Rings5Rotatable Bonds4
 van der Waals
Molecular Volume
619.49Topological Polar
Surface Area
273.50Hydrogen
Bond Donors
11Hydrogen
Bond Acceptors
15
 logP4.71Molar
Refractivity
184.61