RefMet Compound Details

MW structure34756 (View MW Metabolite Database details)
RefMet nameErgosterol
Systematic nameergosta-5,7,22E-trien-3beta-ol
SMILESCC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum CompositionST 28:3;O View other entries in RefMet with this sum composition
Exact mass396.339215 (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
FormulaC28H44OView other entries in RefMet with this formula
InChIInChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,2
9H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1
InChIKeyDNVPQKQSNYMLRS-APGDWVJJSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassSterol Lipids
Main ClassSterols
Sub ClassErgosterols
Pubchem CID444679
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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