RefMet Compound Details

MW structure34947 (View MW Metabolite Database details)
RefMet nameSitosterol
Systematic namestigmast-5-en-3beta-ol
SMILESCC(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CC
Sum CompositionST 29:1;O View other entries in RefMet with this sum composition
Exact mass414.386165 (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
FormulaC29H50OView other entries in RefMet with this formula
InChIInChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
InChIKeyKZJWDPNRJALLNS-VJSFXXLFSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassSterol Lipids
Main ClassSterols
Sub ClassStigmasterols
Pubchem CID222284
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
Human quantitationView measurements in targeted assays on human samples
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