RefMet Compound Details

RefMet ID	RM0041942
MW structure	90553 (View MW Metabolite Database details)
RefMet name	LacCer 21:1;O2/37:0
Alternative name	LacCer(d21:1/37:0)
Systematic name	N-(heptatriacontanoyl)-1-beta-lactosyl-4E-heneicosasphingenine
SMILES	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=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/CCCCCCCCCCCCCCCC)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	LacCer 58:1;O2	View other entries in RefMet with this sum composition
Exact mass	1197.993344 (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	C70H135NO13	View other entries in RefMet with this formula
InChI	InChI=1S/C70H135NO13/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-54-62(75 )71-58(59(74)53-51-49-47-45-43-41-39-20-18-16-14-12-10-8-6-4-2)57-81-69-67(80)65(78)68(61(56-73)83-69)84-70-66(79)64(77)63(76)60(5 5-72)82-70/h51,53,58-61,63-70,72-74,76-80H,3-50,52,54-57H2,1-2H3,(H,71,75)/b53-51+/t58-,59+,60+,61+,63-,64?,65?,66?,67?,68+,69+,70 -/m0/s1
InChIKey	BDTWDFCLALULGM-KOSFENDASA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sphingolipids
Main Class	Glycosphingolipids
Sub Class	Hex2Cer (Dihexosyl ceramides)
Pubchem CID	145717497
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)