Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69792
Common Name:	Actinonin
Systematic Name:	(2R)-2-[2-(hydroxyamino)-2-oxo-ethyl]-N-[(1S)-1-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methyl-propyl]heptanamide
Synonyms:	Actinonine [PubChem Synonyms]
Exact Mass:	385.2577 (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:	C19H35N3O5
InChIKey:	XJLATMLVMSFZBN-ZOBUZTSGSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Carboxylic acids and derivatives
ClassyFire subclass:	Amino acids, peptides, and analogues
ClassyFire direct parent:	N-acyl-alpha amino acids and derivatives
SMILES:	CCCCC[C@@H](CC(=O)NO)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1CO
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10475188
KEGG ID:	C12056
MetaCyc ID:	CPD0-1358
EPA CompTox DB:	DTXCID00812923
Plant Metabolite Hub(Pmhub):	MS000012866

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.