RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0201043
RefMet name	Suloctidil
Systematic name	(1R,2S)-2-(octylamino)-1-[4-(propan-2-ylsulfanyl)phenyl]propan-1-ol
Synonyms	PubChem Synonyms
Exact mass	337.243936 (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	C20H35NOS	View other entries in RefMet with this formula
Molecular descriptors
Molfile	154158 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C20H35NOS/c1-5-6-7-8-9-10-15-21-17(4)20(22)18-11-13-19(14-12-18)23-16(2)3/h11-14,16-17,20-22H,5-10,15H2,1-4H3/t17-,20-/m0 /s1
InChIKey	BFCDFTHTSVTWOG-PXNSSMCTSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCCN[C@@H](C)[C@@H](c1ccc(cc1)SC(C)C)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Benzenes
Sub Class	Phenylpropanes
Distribution of Suloctidil 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 Suloctidil
External Links
Pubchem CID	6604413
ChEBI ID	91639
ChEMBL DB	CHEMBL1520837
Drugbank DB	DB13340
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)