RefMet Compound Details

RefMet IDRM0064083
MW structure90270 (View MW Metabolite Database details)
RefMet nameLacCer 16:1;O2/39:0
Alternative nameLacCer(d16:1/39:0)
Systematic nameN-(nonatriacontanoyl)-1-beta-lactosyl-4E-hexadecasphingenine
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=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](/C=C/CCCCCCCCCCC)O
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Sum CompositionLacCer 55:1;O2 View other entries in RefMet with this sum composition
Exact mass1155.946394 (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
FormulaC67H129NO13View other entries in RefMet with this formula
InChIInChI=1S/C67H129NO13/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51
-59(72)68-55(56(71)50-48-46-44-42-40-14-12-10-8-6-4-2)54-78-66-64(77)62(75)65(58(53-70)80-66)81-67-63(76)61(74)60(73)57(52-69)79-6
7/h48,50,55-58,60-67,69-71,73-77H,3-47,49,51-54H2,1-2H3,(H,68,72)/b50-48+/t55-,56+,57+,58+,60-,61?,62?,63?,64?,65+,66+,67-/m0/s1
InChIKeyGMCBRQFBISEESA-MGPVOSRVSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassSphingolipids
Main ClassGlycosphingolipids
Sub ClassHex2Cer (Dihexosyl ceramides)
Pubchem CID145717215
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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