RefMet Compound Details

RefMet ID	RM0153777
MW structure	2453 (View MW Metabolite Database details)
RefMet name	18-Acetoxy-PGF2alpha-11-acetate
Systematic name	9S,15S-dihydroxy-11R,18-diacetoxy-5Z,13E-prostadienoic acid
SMILES	CCC(CC[C@@H](/C=C/[C@@H]1[C@@H](C/C=CCCCC(=O)O)[C@H](C[C@H]1OC(=O)C)O)O)OC(=O)C   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	454.256670 (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	C24H38O8	View other entries in RefMet with this formula
InChI	InChI=1S/C24H38O8/c1-4-19(31-16(2)25)13-11-18(27)12-14-21-20(9-7-5-6-8-10-24(29)30)22(28)15-23(21)32-17(3)26/h5,7,12,14,18-23,27-2 8H,4,6,8-11,13,15H2,1-3H3,(H,29,30)/b7-5-,14-12+/t18-,19?,20+,21+,22-,23+/m0/s1
InChIKey	RPLPBOQMXRLFMI-WWHNEAPVSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Fatty Acyls
Main Class	Eicosanoids
Sub Class	Prostaglandins
Pubchem CID	5283090
ChEBI ID	165309
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)