Structure database (LMSD)

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LM IDLMPK12050018
Common NameFormononetin 7-O-rutinoside
Systematic Name-
Synonyms-
Exact Mass
576.1843 (neutral)    Calculate m/z:
FormulaC28H32O13
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassIsoflavonoids [PK1205]
PubChem CID44257219
METABOLOMICS IDFLIA1AGS0006
InChIKeyZSCRYAYQFLBRDF-YLRASRHPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C28H32O13/c1-12-20(29)23(32)25(34)27(39-12)38-11-19-22(31)24(33)26(35)28(41-19)40-15-7-8-16-18(9-15)37-10-17(21(16)30)13-3-5-14(36-2)6-4-13/h3-10,12,19-20,22-29,31-35H,11H2,1-2H3/t12?,19?,20-,22+,23?,24-,25-,26?,27+,28+/m0/s1
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SMILES
O([C@@H]1OC(CO[C@H]2[C@@H](O)C(O)[C@@H](O)C(C)O2)[C@@H](O)[C@H](O)C1O)C1C=CC2C(=O)C(C3C=CC(OC)=CC=3)=COC=2C=1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms41Rings5Aromatic Rings3Rotatable Bonds7
 van der Waals
Molecular Volume
491.61Topological Polar
Surface Area
201.88Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
13
 logP3.55Molar
Refractivity
145.81