Structure database (LMSD)

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LM IDLMPK12010049
Common NameMonodemalonylmonardaein
Systematic Name-
Synonyms-
Exact Mass
827.2035 (neutral)    Calculate m/z:
FormulaC39H39O20
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAnthocyanidins [PK1201]
PubChem CID44256654
METABOLOMICS IDFL7AAAGL0035
InChIKeySVWGZAOFZPHNJL-WGFRBSFMSA-O  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C39H38O20/c40-19-6-1-17(2-7-19)3-10-29(45)53-15-26-31(47)34(50)36(52)39
(59-26)57-25-13-22-23(55-37(25)18-4-8-20(41)9-5-18)11-21(42)12-24(22)56-38-35(51
)33(49)32(48)27(58-38)16-54-30(46)14-28(43)44/h1-13,26-27,31-36,38-39,47-52H,14-
16H2,(H3-,40,41,42,43,44,45)/p+1/t26?,27?,31-,32+,33-,34?,35?,36?,38+,39+/m0/s1
SMILES-
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms59Rings6Aromatic Rings4Rotatable Bonds15
 van der Waals
Molecular Volume
703.02Topological Polar
Surface Area
324.33Hydrogen
Bond Donors
10Hydrogen
Bond Acceptors
20
 logP3.58Molar
Refractivity
201.42