RefMet Compound Details

MW structure	52993 (View MW Metabolite Database details)
RefMet name	Barbinine
Systematic name	(20-ethyl-7,8-dihydroxy-1alpha,6beta,16beta-trimethoxy-14-oxoaconitan-4-yl)methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILES	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]5C[C@@H]6[C@H](C[C@@]([C@H]5C6=O)([C@@]([C@H]([C@H]23)OC)(C14)O)O)OC)OC)COC( =O)c1ccccc1N1C(=O)C[C@H](C)C1=O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	666.315248 (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	C36H46N2O10	View other entries in RefMet with this formula
InChI	InChI=1S/C36H46N2O10/c1-6-37-16-33(17-48-31(42)19-9-7-8-10-22(19)38-25(39)13-18(2)30(38)41)12-11-24(46-4)35-21-14-20-23(45-3)15-34 (43,26(21)27(20)40)36(44,32(35)37)29(47-5)28(33)35/h7-10,18,20-21,23-24,26,28-29,32,43-44H,6,11-17H2,1-5H3/t18-,20+,21+,23-,24-,26 +,28+,29-,32?,33-,34+,35-,36+/m0/s1
InChIKey	VBFGMIUWGBSAGV-UCFHPTPSSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C20 isoprenoids
Pubchem CID	441711
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)