Structure database (LMSD)

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LM IDLMPK12100044
Common Name-
Systematic Name5,3',4'-Trihydroxy-7-methoxy-4-phenylcoumarin 5-O-xylosyl-(1->6)-glucoside
Synonyms-
Exact Mass
594.1585 (neutral)    Calculate m/z:
FormulaC27H30O15
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassNeoflavonoids [PK1210]
PubChem CID44257551
METABOLOMICS IDFLNACCGS0004
InChIKeyGXDJGKMWLJOJFR-OWKULCSLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H30O15/c1-37-11-5-16-20(12(7-19(31)40-16)10-2-3-13(28)14(29)4-10)17(
6-11)41-27-25(36)23(34)22(33)18(42-27)9-39-26-24(35)21(32)15(30)8-38-26/h2-7,15,
18,21-30,32-36H,8-9H2,1H3/t15-,18?,21+,22-,23+,24?,25?,26+,27-/m1/s1
SMILESC1(OC)C=C(O[C@@H]2OC(CO[C@@H]3OC[C@@H](O)[C@H](O)C3O)[C@@H](O)[C@H](O)C2O)C2C(C3
C=C(O)C(O)=CC=3)=CC(=O)OC=2C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms42Rings5Aromatic Rings3Rotatable Bonds7
 van der Waals
Molecular Volume
491.89Topological Polar
Surface Area
242.34Hydrogen
Bond Donors
8Hydrogen
Bond Acceptors
15
 logP2.57Molar
Refractivity
144.52