Structure database (LMSD)

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LM IDLMPK12130018
Common NameMaritimetin 6-O-(3'',6''-di-O-acetylglucoside)
Systematic Name6,7,3',4'-Tetrahydroxyaurone 6-O-(3'',6''-di-O-acetylglucoside)
SynonymsBidenoside A
Exact Mass
532.1217 (neutral)    Calculate m/z:
FormulaC25H24O13
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAurone flavonoids [PK1213]
PubChem CID42607753
METABOLOMICS IDFL1A3CGS0010
InChIKeySYQJGLLUDJCHQW-WZOJGEKXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H24O13/c1-10(26)34-9-18-21(32)24(35-11(2)27)22(33)25(38-18)37-16-6-4
-13-19(30)17(36-23(13)20(16)31)8-12-3-5-14(28)15(29)7-12/h3-8,18,21-22,24-25,28-
29,31-33H,9H2,1-2H3/b17-8-/t18?,21-,22?,24+,25-/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](O)[C@H
](OC(C)=O)C1O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms38Rings4Aromatic Rings2Rotatable Bonds8
 van der Waals
Molecular Volume
457.69Topological Polar
Surface Area
202.65Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
13
 logP2.46Molar
Refractivity
127.35