RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0120989
RefMet name	SM 39:1;O2
Alternative name	SM(d39:1)
Sum Composition	SM 39:1;O2	View other entries in RefMet with this sum composition
Exact mass	772.645826 (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	C44H89N2O6P	View other entries in RefMet with this formula
Chemical/Biochemical Classification
Super Class	Sphingolipids
Main Class	Phosphosphingolipids
Sub Class	SM (Sphingomyelins)
Distribution of SM 39:1;O2 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 39:1;O2
External Links
ChEBI ID	85761
KEGG ID	C00550
Structural annotation level
Annotation level	4   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Abbrev	# of Studies	Refmet name(exact structures)	Systematic name
SM 18:1;O2/21:0	29	SM 18:1;O2/21:0	N-(heneicosanoyl)-sphing-4-enine-1-phosphocholine
SM 16:1;O2/23:0	10	SM 16:1;O2/23:0	N-(tricosanoyl)-hexadecasphing-4-enine-1-phosphocholine
SM 17:1;O2/22:0	8	SM 17:1;O2/22:0	N-(docosanoyl)-heptadecasphing-4-enine-1-phosphocholine
SM 21:1;O2/18:0	3	SM 21:1;O2/18:0	N-(octadecanoyl)-4E-heneicosasphingenine-1-phosphocholine
SM 20:1;O2/19:0	1	SM 20:1;O2/19:0	N-(nonadecanoyl)-eicosasphing-4-enine-1-phosphocholine
SM 22:1;O2/17:0	1	SM 22:1;O2/17:0	N-(heptadecanoyl)-4E-docosasphingenine-1-phosphocholine
SM 14:1;O2/25:0		SM 14:1;O2/25:0	N-(pentacosanoyl)-4E-tetradecasphingenine-1-phosphocholine
SM 15:1;O2/24:0		SM 15:1;O2/24:0	N-(tetracosanoyl)-4E-pentadecasphingenine-1-phosphocholine
SM 19:1;O2/20:0		SM 19:1;O2/20:0	N-(eicosanoyl)-nonadecasphing-4-enine-1-phosphocholine

Table of KEGG reactions in human pathways involving SM 39:1;O2

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 39:1;O2

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