Metabolomics Structure Database

 
MW REGNO: 65656
Common Name:4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc>beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
Systematic Name:2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose
Synonyms:(beta)-N,N',N''-triacetyl chitotriose; GlcNAcbeta1-4GlcNAcbeta1-4GlcNAcbeta; N,N',N''-triacetyl chitotriose beta-anomer; N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine; beta-D-GlcNAc-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc; beta-N,N',N''-triacetylchitotriose [PubChem Synonyms]
Exact Mass:
627.2487 (neutral)    Calculate m/z:
Formula:C24H41N3O16
InChIKey:WZZVUHWLNMNWLW-VFCSDQTKSA-N
ClassyFire superclass:Organic oxygen compounds [C0004603]
ClassyFire class:Organooxygen compounds [C0000323]
ClassyFire subclass:Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:Acylaminosugars [C0000146]
SMILES:CC(=O)N[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)NC(=O)C)O)NC(=O)C)O
Studies:-

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Calculated physicochemical properties (?):

Heavy Atoms: 43  
Rings: 3  
Aromatic Rings: 0  
Rotatable Bonds: 10  
van der Waals Molecular volume: 552.40 Å3 molecule-1  
Toplogical Polar Sufrace Area: 301.50 Å2 molecule-1  
Hydrogen Bond Donors: 11  
Hydrogen Bond Acceptors: 16  
logP: -1.99  
Molar Refractivity: 145.20  
Fraction sp3 Carbons: 0.88  
sp3 Carbons: 21  

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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