Metabolomics Structure Database

 
MW REGNO: 41910
Common Name:trans-zeatin
Systematic Name:(2E)-2-methyl-4-[(7H-purin-6-yl)amino]but-2-en-1-ol
RefMet Name:trans-Zeatin
Synonyms: [PubChem Synonyms]
Exact Mass:
219.1120 (neutral)    Calculate m/z:
Formula:C10H13N5O
InChIKey:UZKQTCBAMSWPJD-FARCUNLSSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Imidazopyrimidines [C0001797]
ClassyFire subclass:Purines and purine derivatives [C0000245]
ClassyFire direct parent:6-alkylaminopurines [C0003454]
MoNA MS spectra:View MS spectra
SMILES:C/C(=C\CNc1c2c([nH]cn2)ncn1)/CO
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:449093
CHEBI ID:16522
HMDB ID:HMDB0012204
KEGG ID:C00371
Chemspider ID:395716
MetaCyc ID:CPD-4210
Plant Metabolite Hub(Pmhub):MS000000903

Calculated physicochemical properties (?):

Heavy Atoms: 16  
Rings: 2  
Aromatic Rings: 2  
Rotatable Bonds: 4  
van der Waals Molecular volume: 185.63 Å3 molecule-1  
Toplogical Polar Sufrace Area: 86.72 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 4  
logP: 1.12  
Molar Refractivity: 61.93  
Fraction sp3 Carbons: 0.30  
sp3 Carbons: 3  

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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