Structure database (LMSD)

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LM IDLMPK12130014
Common NameMaritimetin 7-glucoside
Systematic Name-
Synonyms-
Exact Mass
448.1006 (neutral)    Calculate m/z:
FormulaC21H20O11
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAurone flavonoids [PK1213]
PubChem CID42607749
METABOLOMICS IDFL1A3CGS0006
InChIKeyWDGSPYHJXBEAQC-SYJRICELSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H20O11/c22-7-14-16(27)17(28)18(29)21(31-14)32-20-11(24)4-2-9-15(26)1
3(30-19(9)20)6-8-1-3-10(23)12(25)5-8/h1-6,14,16-18,21-25,27-29H,7H2/t14?,16-,17+
,18?,21+/m1/s1
SMILESC12C(=O)C(=CC3C=C(O)C(O)=CC=3)OC=1C(O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=C(O)C=C2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms32Rings4Aromatic Rings2Rotatable Bonds4
 van der Waals
Molecular Volume
376.19Topological Polar
Surface Area
190.51Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
11
 logP1.32Molar
Refractivity
108.26