RefMet Compound Details

RefMet ID	RM0063341
MW structure	90555 (View MW Metabolite Database details)
RefMet name	LacCer 21:1;O2/39:0
Alternative name	LacCer(d21:1/39:0)
Systematic name	N-(nonatriacontanoyl)-1-beta-lactosyl-4E-heneicosasphingenine
SMILES	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=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 60:1;O2	View other entries in RefMet with this sum composition
Exact mass	1226.024644 (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	C72H139NO13	View other entries in RefMet with this formula
InChI	InChI=1S/C72H139NO13/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-56 -64(77)73-60(61(76)55-53-51-49-47-45-43-41-20-18-16-14-12-10-8-6-4-2)59-83-71-69(82)67(80)70(63(58-75)85-71)86-72-68(81)66(79)65(7 8)62(57-74)84-72/h53,55,60-63,65-72,74-76,78-82H,3-52,54,56-59H2,1-2H3,(H,73,77)/b55-53+/t60-,61+,62+,63+,65-,66?,67?,68?,69?,70+, 71+,72-/m0/s1
InChIKey	PDMQFHRWXKAVTQ-MLGBKVAMSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sphingolipids
Main Class	Glycosphingolipids
Sub Class	Hex2Cer (Dihexosyl ceramides)
Pubchem CID	145717499
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)