RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0204157
RefMet name	Yohimbine
Systematic name	methyl (1S,15R,18S,19R,20S)-18-hydroxy-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate
Synonyms	PubChem Synonyms
Exact mass	354.194343 (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	C21H26N2O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	43529 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	BLGXFZZNTVWLAY-SCYLSFHTSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	COC(=O)[C@@H]1[C@H]2C[C@H]3c4c(CCN3C[C@@H]2CC[C@@H]1O)c1ccccc1[nH]4 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Tryptophan alkaloids
Sub Class	Yohimbine-like alkaloids
Distribution of Yohimbine 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 Yohimbine
External Links
Pubchem CID	8969
ChEBI ID	10093
HMDB ID	HMDB0015464
Chemspider ID	8622
EPA CompTox	DTXCID80208082
Spectral data for Yohimbine standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)