RefMet Compound Details

RefMet ID	RM0152876
MW structure	3031 (View MW Metabolite Database details)
RefMet name	Resolvin D2
Systematic name	7S,16R,17S-trihydroxy-4Z,8E,10Z,12E,14E,19Z-docosahexaenoic acid
SMILES	CC/C=CC[C@@H]([C@@H](/C=C/C=C/C=CC=C[C@H](C/C=CCCC(=O)O)O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	376.224975 (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	C22H32O5	View other entries in RefMet with this formula
InChI	InChI=1S/C22H32O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-21,23-25H,2,13,15-16,18H 2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t19-,20+,21-/m1/s1
InChIKey	IKFAUGXNBOBQDM-XFMPMKITSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Fatty Acyls
Main Class	Docosanoids
Sub Class	Docosanoids
Pubchem CID	11383310
ChEBI ID	81565
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)