Structure database (LMSD)

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LM IDLMPK12050019
Common NameFormononetin 7-O-laminaribioside
Systematic Name-
Synonyms-
Exact Mass
592.1792 (neutral)    Calculate m/z:
FormulaC28H32O14
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassIsoflavonoids [PK1205]
PubChem CID44257220
METABOLOMICS IDFLIA1AGS0007
InChIKeyFIIYLNUSFHWRAF-GVNZUPFMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C28H32O14/c1-37-13-4-2-12(3-5-13)16-11-38-17-8-14(6-7-15(17)20(16)31)39-28-25(36)26(22(33)19(10-30)41-28)42-27-24(35)23(34)21(32)18(9-29)40-27/h2-8,11,18-19,21-30,32-36H,9-10H2,1H3/t18?,19?,21-,22-,23+,24?,25?,26+,27+,28-/m1/s1
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SMILES
O([C@@H]1OC(CO)[C@@H](O)[C@H](O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)C1O)C1C=CC2C(=O)C(C3C=CC(OC)=CC=3)=COC=2C=1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms42Rings5Aromatic Rings3Rotatable Bonds8
 van der Waals
Molecular Volume
500.40Topological Polar
Surface Area
222.11Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
14
 logP2.80Molar
Refractivity
147.71