RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0139072
RefMet name	Veratramine
Systematic name	(3beta,23R)-14,15,16,17-tetradehydroveratraman-3,23-diol
Synonyms	PubChem Synonyms
Exact mass	409.298079 (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	C27H39NO2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	53511 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,1 9,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17-,19-,22-,24-,25+,26-,27-/m0/s1
InChIKey	MALFODICFSIXPO-KFKQDBFTSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@H]1C[C@H]([C@H]([C@@H](C)c2ccc3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4Cc3c2C)O)NC1)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Fluorenes
Sub Class	Fluorenes
Distribution of Veratramine 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 Veratramine
External Links
Pubchem CID	6070
ChEBI ID	9951
KEGG ID	C10829
HMDB ID	HMDB0259781
Spectral data for Veratramine standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)