RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0051062
RefMet name	Citronellyl anthranilate
Systematic name	3,7-dimethyloct-6-en-1-yl 2-aminobenzoate
Synonyms	PubChem Synonyms
Exact mass	275.188529 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C17H25NO2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	45328 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	LSJVFMHIFWWGDY-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=CCCC(C)CCOC(=O)c1ccccc1N)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C10 isoprenoids
Distribution of Citronellyl anthranilate in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Citronellyl anthranilate
External Links
Pubchem CID	109467
ChEBI ID	172321
KEGG ID	C00108
HMDB ID	HMDB0032208
Chemspider ID	98418
MetaCyc ID	ANTHRANILATE
EPA CompTox	DTXCID70815845
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Citronellyl anthranilate

Rxn ID	KEGG Reaction	Enzyme
R00987	L-Kynurenine + H2O <=> Anthranilate + L-Alanine	L-Kynurenine hydrolase
R00988	Formylanthranilate + H2O <=> Formate + Anthranilate	N-Formylanthranilate amidohydrolase

Table of KEGG human pathways containing Citronellyl anthranilate

Pathway ID	Human Pathway	# of reactions
hsa00380	Tryptophan metabolism	2