Structure database (LMSD)

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LM IDLMPK12010047
Common Name-
Systematic NamePelargonidin 3-(6''-p-coumarylglucoside)-5-(6'''-acetylglucoside)
Synonyms-
Exact Mass
783.2136 (neutral)    Calculate m/z:
FormulaC38H39O18
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAnthocyanidins [PK1201]
PubChem CID44256652
METABOLOMICS IDFL7AAAGL0033
InChIKeyNRMCGRZJALTCIN-CUPPZULMSA-O  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C38H38O18/c1-17(39)50-15-27-30(44)32(46)34(48)37(55-27)53-25-13-22(42)1
2-24-23(25)14-26(36(52-24)19-5-9-21(41)10-6-19)54-38-35(49)33(47)31(45)28(56-38)
16-51-29(43)11-4-18-2-7-20(40)8-3-18/h2-14,27-28,30-35,37-38,44-49H,15-16H2,1H3,
(H2-,40,41,42,43)/p+1/t27?,28?,30-,31-,32+,33?,34?,35?,37-,38-/m1/s1
SMILES-
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms56Rings6Aromatic Rings4Rotatable Bonds13
 van der Waals
Molecular Volume
670.78Topological Polar
Surface Area
287.03Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
18
 logP4.12Molar
Refractivity
194.84