Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55035
Common Name:	Methoprene
Systematic Name:	propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
RefMet Name:	Methoprene
Synonyms:	(E,E)-1-Methylethyl 11-methoxy-3,7,11-trimethyl-2,4-dodecadienoate; (E,E)-11-methoxy-3,7,11-trimethyl-2,4-dodecadienoic acid 1-methylethyl ester; (E,E)-isopropyl 11-methoxy-3,7,11-trimethyl-2,4-dodecadienoate; Methoprene; ZR 515; isopropyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate; isopropyl (EE)-(RS)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate [PubChem Synonyms]
Exact Mass:	310.2508 (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:	C19H34O3
InChIKey:	NFGXHKASABOEEW-LDRANXPESA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	CC(C)OC(=O)/C=C(\C)/C=C/CC(C)CCCC(C)(C)OC
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	5366546
CHEBI ID:	34839
EPA CompTox DB:	DTXCID50810156

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