RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0204270
RefMet name	Gliovictin
Synonyms	PubChem Synonyms
Exact mass	354.107187 (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	C16H22N2O3S2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	142856 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C16H22N2O3S2/c1-17-14(21)16(11-19,23-4)18(2)13(20)15(17,22-3)10-12-8-6-5-7-9-12/h5-9,19H,10-11H2,1-4H3/t15-,16-/m1/s1
InChIKey	WXIJHVRXTHDGKV-HZPDHXFCSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CN1C(=O)[C@](CO)(N(C)C(=O)[C@@]1(Cc1ccccc1)SC)SC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Distribution of Gliovictin 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 Gliovictin
External Links
Pubchem CID	13942399
ChEMBL DB	CHEMBL562045
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)