Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	21307
Common Name:	10-Deoxymethymycin
Systematic Name:	(3R,4S,5S,7R,9E,11R,12R)-4-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
RefMet Name:	10-Deoxymethymycin
Synonyms:	[PubChem Synonyms]
Exact Mass:	453.3090 (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:	C25H43NO6
InChIKey:	DZGHWPQKGWXOHD-NHLONWFASA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Macrolides and lactone polyketides [PK04]
SMILES:	CC[C@@H]1[C@H](C)/C=C/C(=O)[C@H](C)C[C@H](C)[C@@H]([C@@H](C)C(=O)O1)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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External database links:

PubChem CID:	5282032
LIPID MAPS ID:	LMPK04000035
CHEBI ID:	29706
KEGG ID:	C11994
Natural Products Atlas ID:	NP019678
Plant Metabolite Hub(Pmhub):	MS000022760

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