Structure database (LMSD)

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LM IDLMPK12130022
Common NameDalmaisione D
Systematic Name2'-Hydroxyaurone 2'-O-glucosyl-(1'''->6'')-glucoside
Synonyms2'-Hydroxyaurone 2'-gentiobioside
Exact Mass
562.1686 (neutral)    Calculate m/z:
FormulaC27H30O13
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAurone flavonoids [PK1213]
PubChem CID42607755
METABOLOMICS IDFL1A98GS0001
InChIKeyQKEXFCYHIQKPSV-TXXDBYDDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H30O13/c28-10-17-20(30)22(32)24(34)26(39-17)36-11-18-21(31)23(33)25(
35)27(40-18)38-14-7-3-1-5-12(14)9-16-19(29)13-6-2-4-8-15(13)37-16/h1-9,17-18,20-
28,30-35H,10-11H2/b16-9-/t17?,18?,20-,21-,22+,23+,24?,25?,26-,27-/m1/s1
SMILESC1C=C2O/C(=C\C3C(O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5O)[C@@H](O)[C@H](O
)C4O)=CC=CC=3)/C(=O)C2=CC=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms40Rings5Aromatic Rings2Rotatable Bonds7
 van der Waals
Molecular Volume
485.21Topological Polar
Surface Area
211.04Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
13
 logP1.74Molar
Refractivity
138.95