Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67794
Common Name:	Febrifugine
Systematic Name:	3-[3-[(2S,3R)-3-hydroxy-2-piperidyl]-2-oxo-propyl]quinazolin-4-one
RefMet Name:	Febrifugine
Synonyms:	Ferbifrugin; Dichroin; beta-Dichroine; b-dichroine; NSC 315535 [PubChem Synonyms]
Exact Mass:	301.1426 (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:	C16H19N3O3
InChIKey:	FWVHWDSCPKXMDB-LSDHHAIUSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Diazanaphthalenes
ClassyFire subclass:	Benzodiazines
ClassyFire direct parent:	Quinazolines
SMILES:	c1ccc2c(c1)c(=O)n(CC(=O)C[C@H]1[C@@H](CCCN1)O)cn2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	63224
CHEBI ID:	4994
KEGG ID:	C10677
Plant Metabolite Hub(Pmhub):	MS000021830

Calculated physicochemical properties (?):

Heavy Atoms:	22
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	4
van der Waals Molecular volume:	270.01 Å3 molecule-1
Toplogical Polar Sufrace Area:	84.22 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	5
logP:	2.23
Molar Refractivity:	84.28
Fraction sp3 Carbons:	0.44
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
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.