Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43619
Common Name:	Latamoxef
Systematic Name:	(6R,7R)-7-[2-carboxy-2-(4-hydroxyphenyl)acetamido]-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
RefMet Name:	Latamoxef
Synonyms:	[PubChem Synonyms]
Exact Mass:	520.1012 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C20H20N6O9S
InChIKey:	JWCSIUVGFCSJCK-CAVRMKNVSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	N-acyl-alpha amino acids and derivatives [C0001189]
SMILES:	C[n]1[n][n][n]c1SCC1CO[C@@H]2N(C=1C(O)=O)C(=O)[C@@]2(NC(=O)C(c1ccc(O)cc1)C(O)=O)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	47499
CHEBI ID:	599928
HMDB ID:	HMDB0015574
KEGG ID:	C07231
Chemspider ID:	43215
Plant Metabolite Hub(Pmhub):	MS000019487

Calculated physicochemical properties (?):

Heavy Atoms:	36
Rings:	4
Aromatic Rings:	2
Rotatable Bonds:	9
van der Waals Molecular volume:	420.54 Å3 molecule-1
Toplogical Polar Sufrace Area:	208.37 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	14
logP:	0.01
Molar Refractivity:	119.14
Fraction sp3 Carbons:	0.35
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