RefMet Compound Details

RefMet ID	RM0160125
MW structure	6558 (View MW Metabolite Database details)
RefMet name	TG 17:0/17:2(9Z,12Z)/20:0
Alternative name	TG(17:0/17:2(9Z,12Z)/20:0)
Systematic name	1-heptadecanoyl-2-(9Z,12Z-heptadecadienoyl)-3-eicosanoyl-sn-glycerol
SMILES	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=CC/C=CCCCC   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	TG 54:2	View other entries in RefMet with this sum composition
Exact mass	886.798940 (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	C57H106O6	View other entries in RefMet with this formula
InChI	InChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-28-29-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-32-27-24-21-18 -15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-31-26-23-20-17-14-11-8-5-2/h15,18,24,27,54H,4-14,16-17,19-23,25-26,28-53H2,1-3H3/b18-15 -,27-24-/t54-/m1/s1
InChIKey	OMWFYISOTVRTFM-AHHPSLEFSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Glycerolipids
Main Class	Triradylglycerols
Sub Class	TAG (Triacylglycerols)
Pubchem CID	9544168
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)