Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68275
Common Name:	Argiotoxin 659
Systematic Name:	(2S)-N-[5-[3-[3-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]propylamino]propylamino]pentyl]-2-[[2-(4-hydroxy-1H-indol-3-yl)acetyl]amino]butanediamide
RefMet Name:	Argiotoxin 659
Synonyms:	Argiopinine 3; Argiopinin 3; AC1L4TRM [PubChem Synonyms]
Exact Mass:	659.4231 (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:	C31H53N11O5
InChIKey:	ONYMEUPDKAAGRV-UPVQGACJSA-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:	Asparagine and derivatives [C0004312]
SMILES:	C(CCNCCCNCCCNC(=O)[C@H](CCCN=C(N)N)N)CCNC(=O)[C@H](CC(=O)N)NC(=O)Cc1c[nH]c2cccc(c12)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	163874
KEGG ID:	C13929
Plant Metabolite Hub(Pmhub):	MS000023469

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