Structure database (LMSD)

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LM IDLMPK12130019
Common NameMaritimetin 6-O-(3'',4'',6''-tri-O-acetylglucoside)
Systematic Name6,7,3',4'-Tetrahydroxyaurone 6-O-(3'',4'',6''-tri-O-acetylglucoside)
Synonyms-
Exact Mass
574.1323 (neutral)    Calculate m/z:
FormulaC27H26O14
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAurone flavonoids [PK1213]
PubChem CID42607754
METABOLOMICS IDFL1A3CGS0011
InChIKeyAHLQXSOCSBYAFH-NUKXLFLBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H26O14/c1-11(28)36-10-20-25(37-12(2)29)26(38-13(3)30)23(35)27(41-20)
40-18-7-5-15-21(33)19(39-24(15)22(18)34)9-14-4-6-16(31)17(32)8-14/h4-9,20,23,25-
27,31-32,34-35H,10H2,1-3H3/b19-9-/t20?,23?,25-,26-,27-/m1/s1
SMILESC1C=C2C(=O)/C(=C/C3C=CC(O)=C(O)C=3)/OC2=C(O)C=1O[C@@H]1OC(COC(C)=O)[C@@H](OC(C)=
O)[C@H](OC(C)=O)C1O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms41Rings4Aromatic Rings2Rotatable Bonds10
 van der Waals
Molecular Volume
498.44Topological Polar
Surface Area
208.72Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
14
 logP3.03Molar
Refractivity
136.90