Structure database (LMSD)

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LM IDLMPK12130029
Common Name-
Systematic Name4,6,4'-Trihydroxyaurone 4,6-di-O-glucoside
Synonyms-
Exact Mass
594.1585 (neutral)    Calculate m/z:
FormulaC27H30O15
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAurone flavonoids [PK1213]
PubChem CID42607761
METABOLOMICS IDFL1AAAGS0003
InChIKeyRSSFJTCTULDRID-XWXDNGEDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H30O15/c28-8-16-20(32)22(34)24(36)26(41-16)38-12-6-13-18(19(31)15(39
-13)5-10-1-3-11(30)4-2-10)14(7-12)40-27-25(37)23(35)21(33)17(9-29)42-27/h1-7,16-
17,20-30,32-37H,8-9H2/b15-5-/t16?,17?,20-,21-,22+,23+,24?,25?,26-,27-/m1/s1
SMILESC1(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)C=C2OC(=CC3C=CC(O)=CC=3)C(=O)C2=C(O[C@@H]2
OC(CO)[C@@H](O)[C@H](O)C2O)C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms42Rings5Aromatic Rings2Rotatable Bonds7
 van der Waals
Molecular Volume
502.79Topological Polar
Surface Area
251.50Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
15
 logP0.80Molar
Refractivity
142.37