Structure database (LMSD)

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LM IDLMPK12030015
Common NameRobinetinidol-(4α->8)-catechin-(6->4α)-robinetinidol
Systematic Name-
Synonyms-
Exact Mass
866.2058 (neutral)    Calculate m/z:
FormulaC45H38O18
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassProanthocyanidins [PK1203]
PubChem CID42607508
KEGG IDC10239
InChIKeyQZNRDKYJASOYMZ-QBCCLPOMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C45H38O18/c46-18-2-4-20-30(12-18)61-43(16-8-25(50)37(56)26(51)9-16)40(59)32(20)34-36(55)22-14-29(54)42(15-1-6-23(48)24(49)7-15)63-45(22)35(39(34)58)33-21-5-3-19(47)13-31(21)62-44(41(33)60)17-10-27(52)38(57)28(53)11-17/h1-13,29,32-33,40-44,46-60H,14H2/t29-,32?,33-,40-,41-,42+,43+,44+/m0/s1
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SMILES
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms63Rings9Aromatic Rings6Rotatable Bonds5
 van der Waals
Molecular Volume
721.12Topological Polar
Surface Area
337.35Hydrogen
Bond Donors
15Hydrogen
Bond Acceptors
18
 logP5.30Molar
Refractivity
215.68