RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0108867
RefMet name	Kansuinine B
Systematic name	methyl (1S,4aS,5aS,6R,10aS)-5',6'-dimethoxy-1-methyl-2'-oxo-spiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-indoline]-4-carboxylate
Synonyms	PubChem Synonyms
Exact mass	722.257456 (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	C38H42O14	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69106 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C38H42O14/c1-18-26(50-33(44)22-14-10-8-11-15-22)24-31(48-20(3)39)37(7,47)35(46)38(24,52-21(4)40)29(42)19(2)28-32(49-28)36 (5,6)30(43)25(41)27(18)51-34(45)23-16-12-9-13-17-23/h8-17,19,24-28,31-32,35,41,46-47H,1H2,2-7H3/t19-,24-,25+,26-,27-,28-,31+,32+,3 5-,37-,38+/m0/s1
InChIKey	JFOILMZFESGPDU-GXRLDEOZSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C=C1[C@@H]([C@H]2[C@H]([C@@](C)([C@@H]([C@@]2(C(=O)[C@@H](C)[C@H]2[C@H](C(C)(C)C(=O)[C@@H]([C@H]1OC(=O)c1ccccc1)O)O2)OC(=O)C)O)O)OC(=O)C)OC(=O)c1ccccc1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Benzenes
Sub Class	Benzoic acids
Distribution of Kansuinine B 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 Kansuinine B
External Links
Pubchem CID	442050
ChEBI ID	6111
KEGG ID	C09122
EPA CompTox	DTXCID90964228
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)