RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0137473
RefMet name	Sulfamisterin
Systematic name	(2S,3R)-2-amino-2-(hydroxymethyl)-12-oxo-3-sulfooxyoctadecanoic acid
Synonyms	PubChem Synonyms
Exact mass	461.205938 (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	C19H36NNaO8S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	75156 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C19H37NO8S.Na/c1-2-3-4-9-12-16(22)13-10-7-5-6-8-11-14-17(28-29(25,26)27)19(20,15-21)18(23)24;/h17,21H,2-15,20H2,1H3,(H,23 ,24)(H,25,26,27);/q;+1/p-1/t17-,19+;/m1./s1
InChIKey	VDFZNNFUNCRYKZ-MJGOQNOKSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCC(=O)CCCCCCCC[C@H]([C@@](CO)(C(=O)O)N)OS(=O)(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Sphingolipids
Main Class	Sphingoid bases
Sub Class	Sphingoid base analogs
Distribution of Sulfamisterin 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 Sulfamisterin
External Links
Pubchem CID	42608357
LIPID MAPS	LMSP01080021
ChEBI ID	185769
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)