RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0060189
RefMet name	SM 21:1;O2/31:0
Alternative name	SM(d21:1/31:0)
Systematic name	N-(hentriacontanoyl)-4E-heneicosasphingenine-1-phosphocholine
Synonyms	PubChem Synonyms
Sum Composition	SM 52:1;O2	View other entries in RefMet with this sum composition
Exact mass	954.849276 (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	C57H115N2O6P	View other entries in RefMet with this formula
Molecular descriptors
Molfile	93602 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C57H115N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-57(61)58-55(54-65-66 (62,63)64-53-52-59(3,4)5)56(60)50-48-46-44-42-40-38-36-23-21-19-17-15-13-11-9-7-2/h48,50,55-56,60H,6-47,49,51-54H2,1-5H3,(H-,58,61 ,62,63)/b50-48+/t55-,56+/m0/s1
InChIKey	UJCBYCZAZONVBT-JKTSNDHKSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCCCCC)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Sphingolipids
Main Class	Phosphosphingolipids
Sub Class	SM (Sphingomyelins)
Distribution of SM 21:1;O2/31:0 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 SM 21:1;O2/31:0
External Links
Pubchem CID	145720402
LIPID MAPS	LMSP03019CZ9
KEGG ID	C00550
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving SM 21:1;O2/31:0

Rxn ID	KEGG Reaction	Enzyme
R01891	CDP-choline + N-Acylsphingosine <=> CMP + Sphingomyelin	CDP-choline:N-acylsphingosine cholinephosphotransferase
R02541	Sphingomyelin + H2O <=> N-Acylsphingosine + Choline phosphate	Sphingomyelin cholinephosphohydrolase
R08969	N-Acylsphingosine + Phosphatidylcholine <=> Sphingomyelin + 1,2-Diacyl-sn-glycerol	ceramide:phosphatidylcholine cholinephosphotransferase

Table of KEGG human pathways containing SM 21:1;O2/31:0

Pathway ID	Human Pathway	# of reactions
hsa00600	Sphingolipid metabolism	2
hsa01100	Metabolic pathways	1