Structure database (LMSD)

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LM IDLMPK12130030
Common Name-
Systematic Name6,4'-Dihydroxyaurone-4-O-neohesperidoside
Synonyms-
Exact Mass
578.1636 (neutral)    Calculate m/z:
FormulaC27H30O14
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAurone flavonoids [PK1213]
PubChem CID42607762
METABOLOMICS IDFL1AAAGS0004
InChIKeyBHJZUXDFACAILR-HHOYNHCYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H30O14/c1-10-19(31)22(34)24(36)26(37-10)41-25-23(35)21(33)17(9-28)40
-27(25)39-15-8-13(30)7-14-18(15)20(32)16(38-14)6-11-2-4-12(29)5-3-11/h2-8,10,17,
19,21-31,33-36H,9H2,1H3/b16-6-/t10?,17?,19-,21+,22?,23-,24-,25?,26-,27+/m0/s1
SMILESC1(O)C=C2OC(=CC3C=CC(O)=CC=3)C(=O)C2=C(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O[C@@H]2
OC(C)[C@H](O)C(O)[C@@H]2O)C=1
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