RefMet Compound Details

RefMet IDRM0128368
MW structure36756 (View MW Metabolite Database details)
RefMet name7alpha,27-Dihydroxycholesterol
Systematic name5-Cholestene-3beta,7alpha,26-triol
SMILESCC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](CC1=C[C@H]3O)O)CO   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum CompositionST 27:1;O3 View other entries in RefMet with this sum composition
Exact mass418.344695 (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
FormulaC27H46O3View other entries in RefMet with this formula
InChIInChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h15,17-18,20-25,28
-30H,5-14,16H2,1-4H3/t17?,18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1
InChIKeyRXMHNAKZMGJANZ-DTTSCKGMSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassSterol Lipids
Main ClassBile acids
Sub ClassC27 Bile acids
Pubchem CID440985
ChEBI ID18431
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving 7alpha,27-Dihydroxycholesterol

Rxn IDKEGG ReactionEnzyme
R07372 Cholest-5-ene-3beta,26-diol + [Reduced NADPH---hemoprotein reductase] + Oxygen <=> 7alpha,27-Dihydroxycholesterol + [Oxidized NADPH---hemoprotein reductase] + H2Ocholest-5-ene-3beta,26-diol,[NADPH---hemoprotein reductase]:oxygen oxidoreductase (7alpha-hydroxylating)
R08724 7alpha,27-Dihydroxycholesterol + NAD+ <=> 7alpha,26-Dihydroxy-4-cholesten-3-one + NADH + H+7alpha,27-dihydroxycholesterol:NAD+ 3-oxidoreductase

Table of KEGG human pathways containing 7alpha,27-Dihydroxycholesterol

Pathway IDHuman Pathway# of reactions
hsa00120 Primary bile acid biosynthesis 2
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