RefMet Compound Details

RefMet ID	RM0072532
MW structure	3063 (View MW Metabolite Database details)
RefMet name	Maresin-1
Alternative name	Maresin 1
Systematic name	7S,14S-dihydroxy-4Z,8E,10E,12E,16Z,19Z-docosahexaenoic acid
SMILES	CC/C=CC/C=CC[C@@H](/C=C/C=C/C=C/[C@H](C/C=CCCC(=O)O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	360.230060 (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	C22H32O4	View other entries in RefMet with this formula
InChI	InChI=1S/C22H32O4/c1-2-3-4-5-6-10-15-20(23)16-11-7-8-12-17-21(24)18-13-9-14-19-22(25)26/h3-4,6-13,16-17,20-21,23-24H,2,5,14-15,18- 19H2,1H3,(H,25,26)/b4-3-,8-7+,10-6-,13-9-,16-11+,17-12+/t20-,21+/m0/s1
InChIKey	HLHYXXBCQOUTGK-KGYDJRPRSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Fatty Acyls
Main Class	Docosanoids
Sub Class	Docosanoids
Pubchem CID	42607314
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)