Structure database (LMSD)

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LM IDLMPK12010113
Common NameCyanin (W)
Systematic NameCyanidin 3,5-diglucoside
Synonyms-
Exact Mass
611.1612 (neutral)    Calculate m/z:
FormulaC27H31O16
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAnthocyanidins [PK1201]
PubChem CID44256718
METABOLOMICS IDFL7AACGL0004
InChIKeyRDFLLVCQYHQOBU-DHXMCCLBSA-O  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17?,18?,19-,20-,21+,22?,23?,24?,26-,27-/m1/s1
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SMILES
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms43Rings5Aromatic Rings3Rotatable Bonds7
 van der Waals
Molecular Volume
502.00Topological Polar
Surface Area
274.89Hydrogen
Bond Donors
11Hydrogen
Bond Acceptors
16
 logP1.29Molar
Refractivity
145.94