Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12100043
Common Name-
Systematic Name5,3',4'-Trihydroxy-7-methoxy-4-phenylcoumarin 5-O-(6''-acetyl)-galactoside
Synonyms-
Exact Mass
504.1268 (neutral)    Calculate m/z:
FormulaC24H24O12
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassNeoflavonoids [PK1210]
PubChem CID44257550
METABOLOMICS IDFLNACCGS0003
InChIKeyIHKNBCYHNGYRCB-OVOMZGJTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C24H24O12/c1-10(25)33-9-18-21(29)22(30)23(31)24(36-18)35-17-7-12(32-2)6
-16-20(17)13(8-19(28)34-16)11-3-4-14(26)15(27)5-11/h3-8,18,21-24,26-27,29-31H,9H
2,1-2H3/t18?,21-,22-,23?,24+/m0/s1
SMILESC1(OC)C=C(O[C@@H]2OC(COC(C)=O)[C@H](O)[C@H](O)C2O)C2C(C3C=C(O)C(O)=CC=3)=CC(=O)O
C=2C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms36Rings4Aromatic Rings3Rotatable Bonds7
 van der Waals
Molecular Volume
423.34Topological Polar
Surface Area
187.42Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
12
 logP3.25Molar
Refractivity
124.90