RefMet Compound Details

MW structure	67921 (View MW Metabolite Database details)
RefMet name	Heteratisine
Systematic name	(3R,4aR,12bS)-9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]-3,4a,8,12b-tetrahydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
SMILES	CCN1C[C@]2(C)CC[C@@H]([C@@]34[C@@H]5C[C@@H]6CC[C@@](C5C(=O)O6)([C@@H]([C@H](C23)O)C14)O)OC   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	391.235873 (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	C22H33NO5	View other entries in RefMet with this formula
InChI	InChI=1S/C22H33NO5/c1-4-23-10-20(2)7-6-13(27-3)22-12-9-11-5-8-21(26,14(12)19(25)28-11)15(18(22)23)16(24)17(20)22/h11-18,24,26H,4-1 0H2,1-3H3/t11-,12+,13-,14?,15-,16+,17?,18?,20-,21+,22-/m0/s1
InChIKey	YPSAOPXJHSESSR-BRFWGKJWSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Alkaloids
Main Class	Anthranilic acid alkaloids
Sub Class	Quinoline alkaloids
Pubchem CID	118701059
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)