Structure database (LMSD)

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LM IDLMPK12130036
Common NameAureusidin 4,6-diglucoside
Systematic Name-
Synonyms-
Exact Mass
610.1534 (neutral)    Calculate m/z:
FormulaC27H30O16
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAurone flavonoids [PK1213]
PubChem CID42607768
METABOLOMICS IDFL1AACGS0005
InChIKeyVKSREXJNZIANJD-VRQRVVAGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H30O16/c28-7-16-20(33)22(35)24(37)26(42-16)39-10-5-13-18(19(32)15(40
-13)4-9-1-2-11(30)12(31)3-9)14(6-10)41-27-25(38)23(36)21(34)17(8-29)43-27/h1-6,1
6-17,20-31,33-38H,7-8H2/t16?,17?,20-,21-,22+,23+,24?,25?,26-,27-/m1/s1
SMILESC12C(=O)C(=CC3C=C(O)C(O)=CC=3)OC=1C=C(O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)C=C2O[C
@@H]1OC(CO)[C@@H](O)[C@H](O)C1O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms43Rings5Aromatic Rings2Rotatable Bonds7
 van der Waals
Molecular Volume
511.58Topological Polar
Surface Area
271.73Hydrogen
Bond Donors
10Hydrogen
Bond Acceptors
16
 logP0.50Molar
Refractivity
144.04