RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135293
RefMet name	DIDS
Systematic name	5-isothiocyanato-2-[(E)-2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid
Synonyms	PubChem Synonyms
Exact mass	453.942178 (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	C16H10N2O6S4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	27944 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23 ,24)/b2-1+
InChIKey	YSCNMFDFYJUPEF-OWOJBTEDSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(=C\c1ccc(cc1S(=O)(=O)O)N=C=S)/c1ccc(cc1S(=O)(=O)O)N=C=S Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Aromatic polyketides
Sub Class	Stilbenes
Distribution of DIDS 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 DIDS
External Links
Pubchem CID	5281951
LIPID MAPS	LMPK13090003
ChEBI ID	4286
KEGG ID	C11591
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)