RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0137177
RefMet name	Solanocapsine
Systematic name	1-(4,8-dimethoxyfuro[2,3-b]quinolin-7-yl)oxy-3-methyl-butane-2,3-diol
Synonyms	PubChem Synonyms
Exact mass	430.355929 (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	C27H46N2O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	67917 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C27H46N2O2/c1-15-13-27(30)24(29-14-15)16(2)23-22(31-27)12-21-19-6-5-17-11-18(28)7-9-25(17,3)20(19)8-10-26(21,23)4/h15-24, 29-30H,5-14,28H2,1-4H3/t15-,16+,17?,18+,19-,20?,21?,22-,23?,24?,25+,26+,27+/m1/s1
InChIKey	ZPTJKUUQUDRHTL-USVRBAEFSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@@H]1C[C@]2(C([C@@H](C)C3[C@@H](CC4[C@@H]5CCC6C[C@H](CC[C@]6(C)C5CC[C@]34C)N)O2)NC1)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Alkaloids
Sub Class	Other alkaloids
Distribution of Solanocapsine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Solanocapsine
External Links
Pubchem CID	118701057
ChEBI ID	9189
KEGG ID	C10821
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)