RefMet Compound Details

RefMet IDRM0038810
MW structure90163 (View MW Metabolite Database details)
RefMet nameLacCer 15:0;O2/22:0
Alternative nameLacCer(d15:0/22:0)
Systematic nameN-(docosanoyl)-1-beta-lactosyl-pentadecasphinganine
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1C(C([C@@H]([C@@H](CO)O1)O[C@H]1C(C([C@H]([C@@H](CO)O1)O)O)O)O)O)[C@@
H](CCCCCCCCCCCC)O
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Sum CompositionLacCer 37:0;O2 View other entries in RefMet with this sum composition
Exact mass905.680344 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC49H95NO13View other entries in RefMet with this formula
InChIInChI=1S/C49H95NO13/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-41(54)50-37(38(53)32-30-28-26-24-14-12-10-8-6-4-2)3
6-60-48-46(59)44(57)47(40(35-52)62-48)63-49-45(58)43(56)42(55)39(34-51)61-49/h37-40,42-49,51-53,55-59H,3-36H2,1-2H3,(H,50,54)/t37-
,38+,39+,40+,42-,43?,44?,45?,46?,47+,48+,49-/m0/s1
InChIKeyPWDGZIUOUREVRP-BNSZDDGISA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassSphingolipids
Main ClassGlycosphingolipids
Sub ClassHex2Cer (Dihexosyl ceramides)
Pubchem CID145717108
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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