Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70752
Common Name:	Linderane
Systematic Name:	(E)-N-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(5-nitro-2-furyl)methanimine
RefMet Name:	Linderane
Synonyms:	CHEMBL1079723; ZINC00898605; AKOS015896801; NP-013326 [PubChem Synonyms]
Exact Mass:	260.1049 (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:	C15H16O4
InChIKey:	KBMSVODXFLAQNJ-DXGHHDSJSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Dioxanes
ClassyFire subclass:	1,4-dioxanes
ClassyFire direct parent:	1,4-dioxanes
SMILES:	C/C/1=CCC[C@]23[C@H]([C@H](c4c(C)coc4C1)OC2=O)O3
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6915739
CHEBI ID:	6474
KEGG ID:	C09495
Plant Metabolite Hub(Pmhub):	MS000020769

Calculated physicochemical properties (?):

Heavy Atoms:	19
Rings:	4
Aromatic Rings:	1
Rotatable Bonds:	0
van der Waals Molecular volume:	232.32 Å3 molecule-1
Toplogical Polar Sufrace Area:	54.04 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	4
logP:	3.18
Molar Refractivity:	67.60
Fraction sp3 Carbons:	0.53
sp3 Carbons:	8

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.