Structure database (LMSD)

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LM IDLMPK12030009
Common Nameent-Fisetinidol-(4β->8)-catechin-(6->4β)-ent-fisetinidol
Systematic Name-
Synonyms-
Exact Mass
850.2109 (neutral)    Calculate m/z:
FormulaC45H38O17
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassProanthocyanidins [PK1203]
PubChem CID42607506
KEGG IDC10225
InChIKeyNXSVKTOYEPMJFS-NRGVUCKPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C45H38O17/c46-19-3-5-21-31(13-19)60-43(17-2-8-25(49)27(51)10-17)40(58)33(21)35-37(55)23-15-30(54)42(16-1-7-24(48)26(50)9-16)62-45(23)36(39(35)57)34-22-6-4-20(47)14-32(22)61-44(41(34)59)18-11-28(52)38(56)29(53)12-18/h1-14,30,33-34,40-44,46-59H,15H2/t30-,33?,34+,40+,41+,42+,43+,44+/m0/s1
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SMILES
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms62Rings9Aromatic Rings6Rotatable Bonds5
 van der Waals
Molecular Volume
712.33Topological Polar
Surface Area
317.12Hydrogen
Bond Donors
14Hydrogen
Bond Acceptors
17
 logP5.60Molar
Refractivity
214.02