RefMet Compound Details

MW structure	53265 (View MW Metabolite Database details)
RefMet name	Lucidine B
Systematic name	(1S,2R,5S,9S,11R,13S,17R)-5-{[(4aS,5R,7S,8aR)-1-acetyl-7-methyldecahydroquinolin-5-yl]methyl}-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0(2,7).0(13,17)]heptadec-6-ene
SMILES	C[C@@H]1C[C@H]2CC3=N[C@@H](CC[C@@H]3[C@@H]3C[C@H]2[C@H](C1)N(C)C3)C[C@H]1C[C@H](C)C[C@@H]2[C@H]1CCCN2C(=O)C   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	467.387562 (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	C30H49N3O	View other entries in RefMet with this formula
InChI	InChI=1S/C30H49N3O/c1-18-11-22-16-28-25(23-15-27(22)29(12-18)32(4)17-23)8-7-24(31-28)14-21-10-19(2)13-30-26(21)6-5-9-33(30)20(3)34 /h18-19,21-27,29-30H,5-17H2,1-4H3/t18-,19+,21-,22+,23-,24+,25-,26+,27-,29+,30-/m1/s1
InChIKey	ZGALAVFQYJOLRQ-XLMCSZFMSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Alkaloids
Main Class	Anthranilic acid alkaloids
Sub Class	Quinoline alkaloids
Pubchem CID	156059
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)