RefMet Compound Details

MW structure	70451 (View MW Metabolite Database details)
RefMet name	Taxine A
Systematic name	(3S,3aR,4R,4aS,8aR,9aS)-4-[(E)-2-[(2S,6R)-1,6-dimethyl-2-piperidyl]vinyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f]isobenzofuran-1-one
SMILES	CC1=C2[C@H](C(=O)[C@@]3(C)C/C(=C\[C@@H]([C@H](C[C@@H]1OC(=O)C)C2(C)C)OC(=O)C)/[C@H](C[C@@H]3O)OC(=O)[C@@H]([C@ H](c1ccccc1)N(C)C)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	641.319999 (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	C35H47NO10	View other entries in RefMet with this formula
InChI	InChI=1S/C35H47NO10/c1-18-24(44-19(2)37)15-23-26(45-20(3)38)14-22-17-35(6,32(42)30(40)28(18)34(23,4)5)27(39)16-25(22)46-33(43)31(4 1)29(36(7)8)21-12-10-9-11-13-21/h9-14,23-27,29-31,39-41H,15-17H2,1-8H3/b22-14+/t23-,24-,25-,26-,27-,29-,30+,31+,35-/m0/s1
InChIKey	KOTXAHKUCAQPQA-MCBQMXOVSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Benzenoids
Main Class	Phenylpropylamines
Sub Class	Phenylpropylamines
Pubchem CID	5281829
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)