RefMet Compound Details

RefMet ID	RM0162764
MW structure	18822 (View MW Metabolite Database details)
RefMet name	PI 17:0/14:1(9Z)
SMILES	CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C([C@@H](C(C(C1O)O)O)O)O)OC(=O)CCCCCCC/C=CCCCC   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	794.4945 (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	C40H75O13P	View other entries in RefMet with this formula
InChI	InChI=1S/C40H75O13P/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-28-33(41)50-30-32(52-34(42)29-27-25-23-21-18-14-12-10-8-6-4-2)31-51-5 4(48,49)53-40-38(46)36(44)35(43)37(45)39(40)47/h10,12,32,35-40,43-47H,3-9,11,13-31H2,1-2H3,(H,48,49)/b12-10-/t32-,35-,36-,37+,38-, 39-,40-/m1/s1
InChIKey	DCGHXGQTWWDGTQ-ZCGPSMTJSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Glycerophospholipids
Main Class	Glycerophosphoinositols
Sub Class	PI (Phosphatidylinositols)
Pubchem CID	9547145
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)