RefMet Compound Details

RefMet ID	RM0155768
MW structure	2464 (View MW Metabolite Database details)
RefMet name	PGE2alpha dimethyl amine
Systematic name	1-dimethylamino-9S,11R,15S-trihydroxy-5Z,13E-prostadiene
SMILES	CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=CCCCCN(C)C)[C@H](C[C@H]1O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	367.308644 (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	C22H41NO3	View other entries in RefMet with this formula
InChI	InChI=1S/C22H41NO3/c1-4-5-9-12-18(24)14-15-20-19(21(25)17-22(20)26)13-10-7-6-8-11-16-23(2)3/h7,10,14-15,18-22,24-26H,4-6,8-9,11-13 ,16-17H2,1-3H3/b10-7-,15-14+/t18-,19+,20+,21-,22+/m0/s1
InChIKey	VNLQPSLXSAMMMJ-PIOKUXGXSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Fatty Acyls
Main Class	Eicosanoids
Sub Class	Prostaglandins
Pubchem CID	5283101
ChEBI ID	73741
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)