Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52749
Common Name:	(-)-anisomycin
Systematic Name:	(2R,3S,4S)-4-hydroxy-2-(4-methoxybenzyl)pyrrolidin-3-yl acetate
RefMet Name:	Anisomycin
Synonyms:	1,4,5-Trideoxy-1,4-imino-5-(p-methoxyphenyl)-D-xylo-pentitol 3-acetate; 2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate; 2-p-Methoxyphenylmethyl-3-acetoxy-4-hydroxypyrrolidine [PubChem Synonyms]
Exact Mass:	265.1314 (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:	C14H19NO4
InChIKey:	YKJYKKNCCRKFSL-RDBSUJKOSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenol ethers [C0002341]
ClassyFire subclass:	Anisoles [C0000138]
ClassyFire direct parent:	Anisoles [C0000138]
MoNA MS spectra:	View MS spectra
SMILES:	CC(=O)O[C@H]1[C@@H](Cc2ccc(cc2)OC)NC[C@@H]1O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	253602
CHEBI ID:	338412
KEGG ID:	C11281
Natural Products Atlas ID:	NP017379
Plant Metabolite Hub(Pmhub):	MS000010244

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