Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70446
Common Name:	Annuloline
Systematic Name:	2-[(E)-2-(3,4-dimethoxyphenyl)vinyl]-5-(4-methoxyphenyl)oxazole
RefMet Name:	Annuloline
Synonyms:	C10570; AC1NQZ59 [PubChem Synonyms]
Exact Mass:	337.1314 (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:	C20H19NO4
InChIKey:	VGJRJYYLGKAWDE-VZUCSPMQSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Azoles [C0000436]
ClassyFire subclass:	Oxazoles [C0000083]
ClassyFire direct parent:	Phenyl-1,3-oxazoles [C0004342]
SMILES:	COc1ccc(cc1)c1cnc(/C=C/c2ccc(c(c2)OC)OC)o1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281816
KEGG ID:	C10570
EPA CompTox DB:	DTXCID001070385
Plant Metabolite Hub(Pmhub):	MS000021736

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