RefMet Compound Details

MW structure	144298 (View MW Metabolite Database details)
RefMet name	Mezerein
Systematic name	4-[(6-methoxy-9H-pyrido[3,4-b]indol-1-yl)methyl]phenol
SMILES	C=C(C)[C@]12[C@@H]([C@@H](C)[C@]34[C@@H]5C=C(C)C(=O)[C@]5([C@@H]([C@]5(CO)[C@H]([C@H]3[C@H]1O[C@](c1ccccc1)(O2 )O4)O5)O)O)OC(=O)/C=C/C=C/c1ccccc1   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	654.246497 (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	C38H38O10	View other entries in RefMet with this formula
InChI	InChI=1S/C38H38O10/c1-21(2)36-30(44-27(40)18-12-11-15-24-13-7-5-8-14-24)23(4)37-26-19-22(3)29(41)35(26,43)33(42)34(20-39)31(45-34) 28(37)32(36)46-38(47-36,48-37)25-16-9-6-10-17-25/h5-19,23,26,28,30-33,39,42-43H,1,20H2,2-4H3/b15-11+,18-12+/t23-,26-,28?,30-,31?,3 2?,33-,34+,35-,36+,37+,38?/m1/s1
InChIKey	DLEDLHFNQDHEOJ-UDTOXTEMSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C20 isoprenoids
Pubchem CID	24832075
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)