Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	116503
Common Name:	Lagunamycin
Systematic Name:	6-diazo-4-[(E)-4,6-dimethylhept-2-en-2-yl]-3-methyl-1H-quinoline-2,5,7,8-tetrone
Synonyms:	[PubChem Synonyms]
Exact Mass:	355.1532 (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:	C19H21N3O4
InChIKey:	PJKDXVRDJPKOHU-JXMROGBWSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Quinolines
ClassyFire subclass:	Quinoline quinones
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(C)CC(C)/C=C(C)/c1c(C)c(=O)[nH]c2c1c(=O)c(=[N+]=[N-])c(=O)c2=O
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6444405
Natural Products Atlas ID:	NPA002740
NP-MRD ID(NMR):	NP0022906
Plant Metabolite Hub(Pmhub):	MS000246055

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.