Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68769
Common Name:	Compound III(S)
Systematic Name:	5-[7-[4-(4-ethyl-4,5-dihydrooxazol-2-yl)phenoxy]heptyl]-3-methyl-isoxazole
RefMet Name:	Compound III(S)
Synonyms:	ACMC-20mfwk; ACMC-20mfwl; AC1L9AGW; SureCN9863101; CHEMBL269703 [PubChem Synonyms]
Exact Mass:	370.2256 (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:	C22H30N2O3
InChIKey:	PZDSRPCFNWOUFP-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenol ethers [C0002341]
ClassyFire subclass:	Phenol ethers [C0002341]
ClassyFire direct parent:	Aromatic heteromonocyclic compounds
SMILES:	CCC1COC(=N1)c1ccc(cc1)OCCCCCCCc1cc(C)no1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	441049
KEGG ID:	C06495
Plant Metabolite Hub(Pmhub):	MS000019180

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