Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	21306
Common Name:	10-Deoxymethynolide
Systematic Name:	(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyloxacyclododec-9-ene-2,8-dione
RefMet Name:	10-Deoxymethynolide
Synonyms:	[PubChem Synonyms]
Exact Mass:	296.1988 (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:	C17H28O4
InChIKey:	NZUJVBSYQXETNF-PQWITYJESA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Macrolides and lactone polyketides [PK04]
NP-MRD NMR spectra:	View NMR spectra
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
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5282031
LIPID MAPS ID:	LMPK04000034
CHEBI ID:	29461
KEGG ID:	C11993
NP-MRD ID(NMR):	NP0005144
Plant Metabolite Hub(Pmhub):	MS000022759

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