Structure database (LMSD)

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LM IDLMPK12130028
Common Name-
Systematic Name6,4'-Dihydroxyaurone 4-O-rutinoside
Synonyms-
Exact Mass
578.1636 (neutral)    Calculate m/z:
FormulaC27H30O14
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAurone flavonoids [PK1213]
PubChem CID42607760
METABOLOMICS IDFL1AAAGS0002
InChIKeyOEOFNNDYYLIDDI-NAJGWTGKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H30O14/c1-10-19(30)22(33)24(35)26(38-10)37-9-17-21(32)23(34)25(36)27
(41-17)40-15-8-13(29)7-14-18(15)20(31)16(39-14)6-11-2-4-12(28)5-3-11/h2-8,10,17,
19,21-30,32-36H,9H2,1H3/b16-6+/t10?,17-,19+,21-,22?,23?,24+,25?,26-,27-/m1/s1
SMILESC1(O[C@@H]2O[C@H](CO[C@@H]3OC(C)[C@H](O)C(O)[C@@H]3O)[C@@H](O)C(O)C2O)C=C(O)C=C2
O/C(=C/C3C=CC(O)=CC=3)/C(=O)C=12
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms41Rings5Aromatic Rings2Rotatable Bonds6
 van der Waals
Molecular Volume
494.00Topological Polar
Surface Area
231.27Hydrogen
Bond Donors
8Hydrogen
Bond Acceptors
14
 logP1.89Molar
Refractivity
140.38