RefMet Compound Details

RefMet IDRM0042794
MW structure35253 (View MW Metabolite Database details)
RefMet nameTomatidine
Systematic name(22S,25S)-spirosolan-3beta-ol
SMILESCC1CC[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)
Exact mass415.345029 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC27H45NO2View other entries in RefMet with this formula
InChIInChI=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
InChIKeyXYNPYHXGMWJBLV-NYAPYGRYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassSterol Lipids
Main ClassSterols
Sub ClassSolanidines and alkaloid derivatives
Pubchem CID6713949
ChEBI ID95189
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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