Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	144315
Common Name:	Trovafloxacin
RefMet Name:	Trovafloxacin
Synonyms:	[PubChem Synonyms]
Exact Mass:	416.1096 (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:	C20H15F3N4O3
InChIKey:	WVPSKSLAZQPAKQ-CDMJZVDBSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Diazanaphthalenes
ClassyFire subclass:	Naphthyridines
ClassyFire direct parent:	Naphthyridine carboxylic acids and derivatives
SMILES:	c1cc(c(cc1F)F)n1cc(c(=O)c2cc(c(nc12)N1C[C@H]2[C@@H](C1)[C@@H]2N)F)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	62959
CHEBI ID:	9763
HMDB ID:	HMDB0014823
CHEMBL ID:	CHEMBL428
EPA CompTox DB:	DTXCID20197082
Plant Metabolite Hub(Pmhub):	MS000019635

Calculated physicochemical properties (?):

Heavy Atoms:	30
Rings:	5
Aromatic Rings:	3
Rotatable Bonds:	3
van der Waals Molecular volume:	324.88 Å3 molecule-1
Toplogical Polar Sufrace Area:	101.45 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	7
logP:	3.65
Molar Refractivity:	102.94
Fraction sp3 Carbons:	0.25
sp3 Carbons:	5

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.