RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135637
RefMet name	GlcAbeta-Cer 18:1;O2/18:0
Alternative name	GlcAbeta-Cer(d18:1/18:0)
Systematic name	GlcAbeta-Cer(d18:1/18:0)
Synonyms	PubChem Synonyms
Sum Composition	GlcAbeta-Cer 36:1;O2	View other entries in RefMet with this sum composition
Exact mass	741.575484 (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	C42H79NO9	View other entries in RefMet with this formula
Molecular descriptors
Molfile	34357 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C42H79NO9/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(45)43-34(33-51-42-39(48)37(46)38(47)40(52-42)41(49)50)35(44)3 1-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,34-35,37-40,42,44,46-48H,3-28,30,32-33H2,1-2H3,(H,43,45)(H,49,50)/b31-29+/t34-,35+, 37?,38-,39?,40-,42+/m0/s1
InChIKey	SXHBKSLGLTVIHI-CYNUKGOJSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Sphingolipids
Main Class	Glycosphingolipids
Sub Class	Glucurono-SP
Distribution of GlcAbeta-Cer 18:1;O2/18:0 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 GlcAbeta-Cer 18:1;O2/18:0
External Links
Pubchem CID	5771776
LIPID MAPS	LMSP06030001
ChEBI ID	183140
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)