RefMet Compound Details

RefMet IDRM0125908
MW structure36961 (View MW Metabolite Database details)
RefMet nameCortisol 21-sulfate
Systematic name11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl hydrogen sulfate
SMILESC[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](C(=O)COS(=O)(=O)O)([C@@]3(C)C[C@@H]([C@H]21)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum CompositionST 21:3;O5;S View other entries in RefMet with this sum composition
Exact mass442.166142 (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
FormulaC21H30O8SView other entries in RefMet with this formula
InChIInChI=1S/C21H30O8S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25
H,3-8,10-11H2,1-2H3,(H,26,27,28)/t14-,15-,16-,18+,19-,20-,21-/m0/s1
InChIKeyJOVLCJDINAUYJW-VWUMJDOOSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassSterol Lipids
Main ClassSteroids
Sub ClassC21 Steroids
Pubchem CID102172
ChEBI ID16473
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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