Metabolomics Structure Database

 
MW REGNO: 113805
Common Name:Nocardicin C
Systematic Name:2-amino-4-[4-[1-amino-2-[[1-[carboxy-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-2-oxoethyl]phenoxy]butanoic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
486.1751 (neutral)    Calculate m/z:
Formula:C23H26N4O8
InChIKey:CWTCWGGPTVMMLT-UHFFFAOYSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Lactams [C0000160]
ClassyFire subclass:Beta lactams [C0000162]
ClassyFire direct parent:Monobactams [C0000170]
SMILES:c1cc(ccc1C(C(=O)O)N1CC(C1=O)NC(=O)C(c1ccc(cc1)OCCC(C(=O)O)N)N)O
Studies:Available studies(via PubChem CID)

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External database links:

PubChem CID:3042313
Natural Products Atlas ID:NPA005444
Plant Metabolite Hub(Pmhub):MS000025726

Calculated physicochemical properties (?):

Heavy Atoms: 35  
Rings: 3  
Aromatic Rings: 2  
Rotatable Bonds: 11  
van der Waals Molecular volume: 435.5 Å3 molecule-1  
Toplogical Polar Sufrace Area: 205.51 Å2 molecule-1  
Hydrogen Bond Donors: 6  
Hydrogen Bond Acceptors: 12  
logP: 0.87  
Molar Refractivity: 123.22  
Fraction sp3 Carbons: 0.3  
sp3 Carbons: 7  

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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