RefMet Compound Details

RefMet ID	RM0031528
MW structure	90653 (View MW Metabolite Database details)
RefMet name	PA 21:0/4:0
Alternative name	PA(21:0/4:0)
Systematic name	1-heneicosanoyl-2-butyryl-sn-glycero-3-phosphate
SMILES	CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	PA 25:0	View other entries in RefMet with this sum composition
Exact mass	550.363458 (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	C28H55O8P	View other entries in RefMet with this formula
InChI	InChI=1S/C28H55O8P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-27(29)34-24-26(25-35-37(31,32)33)36-28(30)22-4-2/h26H,3-2 5H2,1-2H3,(H2,31,32,33)/t26-/m1/s1
InChIKey	YUNWSALSCWDZKI-AREMUKBSSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Glycerophospholipids
Main Class	Glycerophosphates
Sub Class	PA (Phosphatidic acids)
Pubchem CID	145717582
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)