Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	121878
Common Name:	Melodinine E
Systematic Name:	(15R)-15-ethyl-1,11-diazapentacyclo[9.7.1.02,7.08,19.015,19]nonadeca-2,4,6,8-tetraene-10,18-dione
Synonyms:	[PubChem Synonyms]
Exact Mass:	308.1525 (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:	C19H20N2O2
InChIKey:	LUXCFVAZXZITNG-MRTLOADZSA-N
ClassyFire superclass:	Alkaloids and derivatives
ClassyFire class:	Rhazinilam alkaloids
ClassyFire subclass:	Rhazinilam alkaloids
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC[C@@]12CCCN3C(=O)C=C4c5ccccc5N(C(=O)CC1)C234
Studies:	-

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External database links:

PubChem CID:	44626860
NP-MRD ID(NMR):	NP0035001
CHEMBL ID:	CHEMBL1087385

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.