Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45328
Common Name:	Citronellyl anthranilate
Systematic Name:	3,7-dimethyloct-6-en-1-yl 2-aminobenzoate
RefMet Name:	Citronellyl anthranilate
Synonyms:	[PubChem Synonyms]
Exact Mass:	275.1885 (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:	C17H25NO2
InChIKey:	LSJVFMHIFWWGDY-UHFFFAOYSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	CC(=CCCC(C)CCOC(=O)c1ccccc1N)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	109467
CHEBI ID:	16567
HMDB ID:	HMDB0032208
KEGG ID:	C00108
Chemspider ID:	98418
MetaCyc ID:	ANTHRANILATE
EPA CompTox DB:	DTXCID70815845
Plant Metabolite Hub(Pmhub):	MS000000103

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