Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	117880
Common Name:	Istamycin A
Systematic Name:	2-amino-N-[(1S,2R,3R,4S,6S)-4-amino-3-[(2R,3R,6S)-3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-N-methylacetamide
Synonyms:	[PubChem Synonyms]
Exact Mass:	389.2638 (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:	C17H35N5O5
InChIKey:	NEFDRWXEVITQMN-JWYRXTSNSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	Aminosaccharides [C0003305]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CNC[C@@H]1CC[C@H]([C@H](O1)O[C@@H]1[C@H](C[C@@H]([C@H]([C@H]1O)N(C)C(=O)CN)OC)N)N
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	156086
Natural Products Atlas ID:	NPA001361
NP-MRD ID(NMR):	NP0021545
Marine Natural Products DB:	CMNPD872

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