RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0042794
RefMet name	Tomatidine
Systematic name	(22S,25S)-spirosolan-3beta-ol
Synonyms	PubChem Synonyms
Exact mass	415.345029 (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	C27H45NO2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	35253 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-2 9H,5-15H2,1-4H3/t16?,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1
InChIKey	XYNPYHXGMWJBLV-NYAPYGRYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC1CC[C@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@H]6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O)O2)NC1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Sterol Lipids
Main Class	Sterols
Sub Class	Solanidines and alkaloid derivatives
Distribution of Tomatidine 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 Tomatidine
External Links
Pubchem CID	6713949
LIPID MAPS	LMST01150003
ChEBI ID	9629
KEGG ID	C10826
HMDB ID	HMDB0034731
EPA CompTox	DTXCID40197120
Spectral data for Tomatidine standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)