RefMet Compound Details

RefMet ID	RM0124894
MW structure	87933 (View MW Metabolite Database details)
RefMet name	Cer 21:0;O3/18:0
Alternative name	Cer(t21:0/18:0)
Systematic name	N-(octadecanoyl)-4R-hydroxyheneicosasphinganine
SMILES	CCCCCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCC)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	Cer 39:0;O3	View other entries in RefMet with this sum composition
Exact mass	625.600909 (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	C39H79NO4	View other entries in RefMet with this formula
InChI	InChI=1S/C39H79NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(42)39(44)36(35-41)40-38(43)34-32-30-28-26-24-22-20-18-16-14-1 2-10-8-6-4-2/h36-37,39,41-42,44H,3-35H2,1-2H3,(H,40,43)/t36-,37+,39-/m0/s1
InChIKey	QMUQEWCMOJESMA-UIJXAYEMSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sphingolipids
Main Class	Ceramides
Sub Class	PhytoCer (Phytoceramides)
Pubchem CID	145715090
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Cer 21:0;O3/18:0

Rxn ID	KEGG Reaction	Enzyme
R06526	Dihydroceramide + 2 Ferrocytochrome b5 + Oxygen + 2 H+ <=> Phytoceramide + 2 Ferricytochrome b5 + H2O	dihydroceramide,ferrocytochrome b5:oxygen oxidoreductase (C4-hydroxylating)
R06527	C26-CoA + Phytosphingosine <=> CoA + Phytoceramide	acyl-CoA: phytosphingosine N-acyltransferase
R06528	Phytoceramide + H2O <=> Fatty acid + Phytosphingosine	Phytoceramide amidohydrolase

Table of KEGG human pathways containing Cer 21:0;O3/18:0

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