RefMet Compound Details

MW structure	70959 (View MW Metabolite Database details)
RefMet name	Parsonsine
Systematic name	[(3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-5,8a-dimethyl-1-methylene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] (Z)-2-methylbut-2-enoate
SMILES	CC(C)[C@]1(CC(=O)O[C@H](C)[C@@](C(C)C)(C(=O)OCC2=CCN3CC[C@H]([C@@H]23)OC1=O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	439.220619 (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	C22H33NO8	View other entries in RefMet with this formula
InChI	InChI=1S/C22H33NO8/c1-12(2)21(27)10-17(24)30-14(5)22(28,13(3)4)20(26)29-11-15-6-8-23-9-7-16(18(15)23)31-19(21)25/h6,12-14,16,18,27 -28H,7-11H2,1-5H3/t14-,16-,18-,21+,22+/m1/s1
InChIKey	MPPSDVYCCOJJIB-QCNRXRGQSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Polyketides
Main Class	Macrolides
Sub Class	Macrolides
Pubchem CID	15060933
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)