RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0139012
RefMet name	Isofenphos
Systematic name	propan-2-yl 2-({ethoxy[(propan-2-yl)amino]sulfanylidene-$l^{5}-phosphanyl}oxy)benzoate
Synonyms	PubChem Synonyms
Exact mass	345.116369 (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	C15H24NO4PS	View other entries in RefMet with this formula
Molecular descriptors
Molfile	45108 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C15H24NO4PS/c1-6-18-21(22,16-11(2)3)20-14-10-8-7-9-13(14)15(17)19-12(4)5/h7-12H,6H2,1-5H3,(H,16,22)
InChIKey	HOQADATXFBOEGG-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Benzenes
Sub Class	Benzoic acid esters
Distribution of Isofenphos in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Isofenphos
External Links
Pubchem CID	32872
ChEBI ID	6009
KEGG ID	C11002
HMDB ID	HMDB0031796
Chemspider ID	30459
EPA CompTox	DTXCID6012417
Spectral data for Isofenphos standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)