Metabolomics Structure Database

 
MW REGNO: 23440
Common Name:Apigenin 7-rutinoside
Systematic Name:5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Synonyms: [PubChem Synonyms]
Exact Mass:
578.1636 (neutral)    Calculate m/z:
Formula:C27H30O14
InChIKey:FKIYLTVJPDLUDL-SLNHTJRHSA-N
LIPID MAPS Category:Polyketides [PK]
LIPID MAPS mainclass:Flavonoids [PK12]
LIPID MAPS subclass:Flavones and Flavonols [PK1211]
Massbank MS spectra:View MS spectra
SMILES:C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](Oc3cc(c4c(=O)cc(c5ccc(cc5)O)oc4c3)O)O2)O)O)O)O1)O)O)O
Studies:-

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External database links:

PubChem CID:44257811
LIPID MAPS ID:LMPK12110355
HMDB ID:HMDB0037349
Plant Metabolite Hub(Pmhub):MS000010434

Calculated physicochemical properties (?):

Heavy Atoms: 41  
Rings: 5  
Aromatic Rings: 3  
Rotatable Bonds: 6  
van der Waals Molecular volume: 483.10 Å3 molecule-1  
Toplogical Polar Sufrace Area: 233.11 Å2 molecule-1  
Hydrogen Bond Donors: 8  
Hydrogen Bond Acceptors: 14  
logP: 2.95  
Molar Refractivity: 142.58  
Fraction sp3 Carbons: 0.44  
sp3 Carbons: 12  

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

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