RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0205066
RefMet name	Thalsimine
Synonyms	PubChem Synonyms
Exact mass	636.283552 (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	C38H40N2O7	View other entries in RefMet with this formula
Molecular descriptors
Molfile	68477 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	YWNUNVSMOKMJMG-LJAQVGFWSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CN1CCc2c3[C@@H]1Cc1ccc(c(c1)Oc1ccc(cc1)CC1=NCCc4cc(c(cc14)Oc3c(c(c2OC)OC)OC)OC)OC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Tannins
Sub Class	Tannins
Distribution of Thalsimine 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 Thalsimine
External Links
Pubchem CID	362568
ChEBI ID	9515
KEGG ID	C09661
Spectral data for Thalsimine standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)