Structure database (LMSD)

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LM IDLMPK12130010
Common NameMaritimetin 6-(6''-acetylglucoside)
Systematic Name-
Synonyms-
Exact Mass
490.1111 (neutral)    Calculate m/z:
FormulaC23H22O12
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAurone flavonoids [PK1213]
PubChem CID42607745
METABOLOMICS IDFL1A3CGS0002
InChIKeyPGXKNQZGYHXZPC-SLYRBRRESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C23H22O12/c1-9(24)32-8-16-18(28)20(30)21(31)23(35-16)34-14-5-3-11-17(27
)15(33-22(11)19(14)29)7-10-2-4-12(25)13(26)6-10/h2-7,16,18,20-21,23,25-26,28-31H
,8H2,1H3/t16?,18-,20+,21?,23-/m1/s1
SMILESC12C(=O)C(=CC3C=C(O)C(O)=CC=3)OC=1C(O)=C(O[C@@H]1OC(COC(=O)C)[C@@H](O)[C@H](O)C1
O)C=C2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms35Rings4Aromatic Rings2Rotatable Bonds6
 van der Waals
Molecular Volume
416.94Topological Polar
Surface Area
196.58Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
12
 logP1.89Molar
Refractivity
117.81