Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	21308
Common Name:	Neomethymycin
Systematic Name:	(3R,4S,5S,7R,9E,11R,12S)-4-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-[(1R)-1-hydroxyethyl]-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
RefMet Name:	Neomethymycin
Synonyms:	[PubChem Synonyms]
Exact Mass:	469.3040 (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:	C25H43NO7
InChIKey:	UEIVQYHYALXCBD-OTUJEKPESA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Macrolides and lactone polyketides [PK04]
SMILES:	C[C@@H]1/C=C/C(=O)[C@H](C)C[C@H](C)[C@@H]([C@@H](C)C(=O)O[C@@H]1[C@@H](C)O)O[C@H]1[C@@H]([C@H](C[C@@H](C)O1)N(C)C)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5282033
LIPID MAPS ID:	LMPK04000036
CHEBI ID:	29656
KEGG ID:	C11995
Natural Products Atlas ID:	NP015072
Plant Metabolite Hub(Pmhub):	MS000022761

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