Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70152
Common Name:	Tentoxin
Systematic Name:	(3S,6S,12Z)-12-benzylidene-3-isobutyl-1,6,7-trimethyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
RefMet Name:	Tentoxin
Synonyms:	AC1NQY3N; SureCN2266662 [PubChem Synonyms]
Exact Mass:	414.2267 (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:	C22H30N4O4
InChIKey:	SIIRBDOFKDACOK-LFXZBHHUSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Oligopeptides [C0004831]
MoNA MS spectra:	View MS spectra
SMILES:	CC(C)C[C@H]1C(=O)N(C)/C(=C\c2ccccc2)/C(=O)NCC(=O)N(C)[C@@H](C)C(=O)N1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281143
KEGG ID:	C08441
EPA CompTox DB:	DTXCID901332879
Plant Metabolite Hub(Pmhub):	MS000004148

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