RefMet Compound Details

RefMet ID	RM0159910
MW structure	90546 (View MW Metabolite Database details)
RefMet name	LacCer 21:1;O2/30:0
Alternative name	LacCer(d21:1/30:0)
Systematic name	N-(triacontanoyl)-1-beta-lactosyl-4E-heneicosasphingenine
SMILES	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=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 51:1;O2	View other entries in RefMet with this sum composition
Exact mass	1099.883794 (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	C63H121NO13	View other entries in RefMet with this formula
InChI	InChI=1S/C63H121NO13/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-47-55(68)64-51(52(67)46-44-42 -40-38-36-34-32-20-18-16-14-12-10-8-6-4-2)50-74-62-60(73)58(71)61(54(49-66)76-62)77-63-59(72)57(70)56(69)53(48-65)75-63/h44,46,51- 54,56-63,65-67,69-73H,3-43,45,47-50H2,1-2H3,(H,64,68)/b46-44+/t51-,52+,53+,54+,56-,57?,58?,59?,60?,61+,62+,63-/m0/s1
InChIKey	TYZZTNJRWCGXII-OFOJVIQCSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sphingolipids
Main Class	Glycosphingolipids
Sub Class	Hex2Cer (Dihexosyl ceramides)
Pubchem CID	145717490
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)