Structure database (LMSD)

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LM IDLMPK12010050
Common NameMonodemalonylsalvianin
Systematic Name-
Synonyms-
Exact Mass
843.1984 (neutral)    Calculate m/z:
FormulaC39H39O21
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAnthocyanidins [PK1201]
PubChem CID44256655
METABOLOMICS IDFL7AAAGL0036
InChIKeyHWGACSBPJIKSNP-WGFRBSFMSA-O  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C39H38O21/c40-18-5-3-17(4-6-18)37-25(58-39-36(53)34(51)31(48)26(60-39)1
4-54-29(46)8-2-16-1-7-21(42)22(43)9-16)12-20-23(56-37)10-19(41)11-24(20)57-38-35
(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-39,48-53H,
13-15H2,(H4-,40,41,42,43,44,45,46)/p+1/t26?,27?,31-,32+,33-,34?,35?,36?,38+,39+/
m0/s1
SMILES-
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms60Rings6Aromatic Rings4Rotatable Bonds15
 van der Waals
Molecular Volume
711.81Topological Polar
Surface Area
344.56Hydrogen
Bond Donors
11Hydrogen
Bond Acceptors
21
 logP3.28Molar
Refractivity
203.08