Structure database (LMSD)

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LM IDLMPK12010041
Common NameBisdemalonylmonardaein
Systematic Name-
Synonyms-
Exact Mass
741.2031 (neutral)    Calculate m/z:
FormulaC36H37O17
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAnthocyanidins [PK1201]
PubChem CID44256646
METABOLOMICS IDFL7AAAGL0027
InChIKeyHFGYRTHYZMEEPZ-SUEAWXRRSA-O  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C36H36O17/c37-14-25-28(42)30(44)32(46)35(52-25)50-23-12-20(40)11-22-21(
23)13-24(34(49-22)17-4-8-19(39)9-5-17)51-36-33(47)31(45)29(43)26(53-36)15-48-27(
41)10-3-16-1-6-18(38)7-2-16/h1-13,25-26,28-33,35-37,42-47H,14-15H2,(H2-,38,39,40
,41)/p+1/t25?,26?,28-,29-,30+,31?,32?,33?,35-,36-/m1/s1
SMILES-
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms53Rings6Aromatic Rings4Rotatable Bonds11
 van der Waals
Molecular Volume
630.03Topological Polar
Surface Area
280.96Hydrogen
Bond Donors
10Hydrogen
Bond Acceptors
17
 logP3.55Molar
Refractivity
185.29