RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0203932
RefMet name	Candimine
Systematic name	(5aR,11bS,11cS)-8,9,10-trimethoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one
Synonyms	PubChem Synonyms
Exact mass	345.121237 (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	C18H19NO6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	68864 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	OLGJGNBIBXKMJN-QFLMURFZSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CN1CCC2=C[C@@H](C3C(c4cc5c(c(c4C(=O)O3)OC)OCO5)[C@H]12)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Tyrosine alkaloids
Sub Class	Amarylidaceae alkaloids
Distribution of Candimine 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 Candimine
External Links
Pubchem CID	118701181
ChEBI ID	70240
EPA CompTox	DTXCID70964120
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)