Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12100034
Common Name-
Systematic Name5,7,3',4'-Tetrahydroxy-4-phenylcoumarin 5-O-apiosyl-(1->6)-glucoside
Synonyms-
Exact Mass
580.1428 (neutral)    Calculate m/z:
FormulaC26H28O15
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassNeoflavonoids [PK1210]
PubChem CID14134095
METABOLOMICS IDFLNAACGS0002
InChIKeyURQNORFSMLKGLE-JEQMPJCPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C26H28O15/c27-8-26(36)9-38-25(23(26)35)37-7-17-20(32)21(33)22(34)24(41-
17)40-16-5-11(28)4-15-19(16)12(6-18(31)39-15)10-1-2-13(29)14(30)3-10/h1-6,17,20-
25,27-30,32-36H,7-9H2/t17-,20-,21+,22-,23+,24-,25-,26-/m1/s1
SMILESC1(O)C=C(O[C@@H]2O[C@H](CO[C@H]3[C@H](O)[C@](CO)(O)CO3)[C@@H](O)[C@H](O)[C@H]2O)
C2C(C3C=C(O)C(O)=CC=3)=CC(=O)OC=2C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms41Rings5Aromatic Rings3Rotatable Bonds7
 van der Waals
Molecular Volume
474.59Topological Polar
Surface Area
253.34Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
15
 logP2.27Molar
Refractivity
139.63