RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0201162
RefMet name	Sulfan blue
Systematic name	[4-[[4-(diethylamino)phenyl]-(2,4-disulfophenyl)methylene]cyclohexa-2,5-dien-1-ylidene]-diethyl-ammonium
Synonyms	PubChem Synonyms
Exact mass	545.178007 (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	C27H33N2O6S2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	210959 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	IKHKJYWPWWBSFZ-UHFFFAOYSA-O	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCN(CC)c1ccc(cc1)/C(=C/1\C=CC(=[N+](CC)CC)C=C1)/c1ccc(cc1S(=O)(=O)O)S(=O)(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Benzenes
Sub Class	Diphenylmethanes
Distribution of Sulfan blue 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 Sulfan blue
External Links
Pubchem CID	8508
HMDB ID	HMDB0059960
Chemspider ID	8194
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)