RefMet Compound Details

MW structure	70214 (View MW Metabolite Database details)
RefMet name	Gniditrin
Systematic name	1-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]-9H-pyrido[3,4-b]indole
SMILES	CCC/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](C)[C@]23[C@@H]4C=C(C)C(=O)[C@]4([C@@H]([C@]4(CO)C(C2C2[C@@]1(C(=C)C)OC(c1c cccc1)(O2)O3)O4)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	646.277798 (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	C37H42O10	View other entries in RefMet with this formula
InChI	InChI=1S/C37H42O10/c1-6-7-8-9-10-11-15-18-26(39)43-29-23(5)36-25-19-22(4)28(40)34(25,42)32(41)33(20-38)30(44-33)27(36)31-35(29,21( 2)3)46-37(45-31,47-36)24-16-13-12-14-17-24/h8-19,23,25,27,29-32,38,41-42H,2,6-7,20H2,1,3-5H3/b9-8+,11-10+,18-15+/t23-,25-,27?,29-, 30?,31?,32-,33+,34-,35+,36+,37?/m1/s1
InChIKey	NEIGQRKMHFDLTK-SGAAPIRTSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C20 isoprenoids
Pubchem CID	118701514
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)