RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135447
RefMet name	Phytosphingosine
Systematic name	4R-hydroxysphinganine
Synonyms	PubChem Synonyms
Exact mass	317.292994 (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	C18H39NO3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	30478 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17+,18-/m0/s1
InChIKey	AERBNCYCJBRYDG-KSZLIROESA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Sphingolipids
Main Class	Sphingoid bases
Sub Class	Phytosphingosines
Distribution of Phytosphingosine 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 Phytosphingosine
External Links
Pubchem CID	122121
LIPID MAPS	LMSP01030001
ChEBI ID	46961
KEGG ID	C12144
HMDB ID	HMDB0004610
Chemspider ID	108921
MetaCyc ID	PHYTOSPINGOSINE
EPA CompTox	DTXCID60200847
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 Phytosphingosine

Rxn ID	KEGG Reaction	Enzyme
R06525	Sphinganine + 2 Ferrocytochrome b5 + Oxygen + 2 H+ <=> Phytosphingosine + 2 Ferricytochrome b5 + H2O	sphinganine,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 Phytosphingosine

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