Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68268
Common Name:	Verruculotoxin
Systematic Name:	(3S,9aS)-3-benzyl-2,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-1-one
RefMet Name:	Verruculotoxin
Synonyms:	(3s,9as)-3-benzylhexahydro-2h-pyrido[1,2-a]pyrazin-1(6h)-one [PubChem Synonyms]
Exact Mass:	244.1576 (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:	C15H20N2O
InChIKey:	CUANCTHYEDWUMU-LSLKUGRBSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Carboxylic acids and derivatives
ClassyFire subclass:	Amino acids, peptides, and analogues
ClassyFire direct parent:	Alpha amino acid amides
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1ccc(cc1)C[C@H]1CN2CCCCC2C(=O)N1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	118701107
CHEBI ID:	9969
KEGG ID:	C10624
NP-MRD ID(NMR):	NP0004395
EPA CompTox DB:	DTXCID60221118
Plant Metabolite Hub(Pmhub):	MS000012400

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.