RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0041430
RefMet name	Cer 21:0;O3/13:0
Alternative name	Cer(t21:0/13:0)
Systematic name	N-(tridecanoyl)-4R-hydroxyheneicosasphinganine
Synonyms	PubChem Synonyms
Sum Composition	Cer 34:0;O3	View other entries in RefMet with this sum composition
Exact mass	555.522659 (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	C34H69NO4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	87928 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C34H69NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-32(37)34(39)31(30-36)35-33(38)29-27-25-23-21-14-12-10-8-6-4-2/h3 1-32,34,36-37,39H,3-30H2,1-2H3,(H,35,38)/t31-,32+,34-/m0/s1
InChIKey	WTQDQOUDGUQLJM-MVIDNBQJSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)NC(=O)CCCCCCCCCCCC)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Sphingolipids
Main Class	Ceramides
Sub Class	PhytoCer (Phytoceramides)
Distribution of Cer 21:0;O3/13:0 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 Cer 21:0;O3/13:0
External Links
Pubchem CID	145715085
LIPID MAPS	LMSP02039AUP
KEGG ID	C12126
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 Cer 21:0;O3/13:0

Rxn ID	KEGG Reaction	Enzyme
R06517	Acyl-CoA + Sphinganine <=> CoA + Dihydroceramide	acyl-CoA:sphingosine N-acyltransferase
R06518	Dihydroceramide + H2O <=> Fatty acid + Sphinganine	N-acylsphingosine amidohydrolase
R06519	Dihydroceramide + 2 Ferrocytochrome b5 + Oxygen + 2 H+ <=> N-Acylsphingosine + 2 Ferricytochrome b5 + 2 H2O	dihydroceramide,ferrocytochrome b5:oxygen oxidoreductase (4,5-dehydrogenating)
R06526	Dihydroceramide + 2 Ferrocytochrome b5 + Oxygen + 2 H+ <=> Phytoceramide + 2 Ferricytochrome b5 + H2O	dihydroceramide,ferrocytochrome b5:oxygen oxidoreductase (C4-hydroxylating)

Table of KEGG human pathways containing Cer 21:0;O3/13:0

Pathway ID	Human Pathway	# of reactions
hsa00600	Sphingolipid metabolism	4