RefMet Compound Details

RefMet IDRM0039514
MW structure90570 (View MW Metabolite Database details)
RefMet nameLacCer 22:0;O2/24:0
Alternative nameLacCer(d22:0/24:0)
Systematic nameN-(tetracosanoyl)-1-beta-lactosyl-docosasphinganine
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=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](CCCCCCCCCCCCCCCCCCC)O
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Sum CompositionLacCer 46:0;O2 View other entries in RefMet with this sum composition
Exact mass1031.821194 (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
FormulaC58H113NO13View other entries in RefMet with this formula
InChIInChI=1S/C58H113NO13/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-50(63)59-46(47(62)41-39-37-35-33-31-29-27-25
-20-18-16-14-12-10-8-6-4-2)45-69-57-55(68)53(66)56(49(44-61)71-57)72-58-54(67)52(65)51(64)48(43-60)70-58/h46-49,51-58,60-62,64-68H
,3-45H2,1-2H3,(H,59,63)/t46-,47+,48+,49+,51-,52?,53?,54?,55?,56+,57+,58-/m0/s1
InChIKeyDYJPODBORINBDY-NXJYWDFWSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassSphingolipids
Main ClassGlycosphingolipids
Sub ClassHex2Cer (Dihexosyl ceramides)
Pubchem CID145717514
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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