RefMet Compound Details

RefMet IDRM0153965
MW structure37759 (View MW Metabolite Database details)
RefMet nameCholoyl-CoA
Systematic name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-({4-[(1S,5R,9R,11S,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
SMILESCC(CCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)OP(=O)
(O)O)O)C1CC[C@H]2C3[C@H](C[C@@H](C12C)O)C1(C)CC[C@H](CC1C[C@H]3O)O
  Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum CompositionCoA 24:4;O3 View other entries in RefMet with this sum composition
Exact mass1157.392229 (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
FormulaC45H74N7O20P3SView other entries in RefMet with this formula
InChIInChI=1S/C45H74N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(5
6)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(3
5)52/h21-31,34,36-38,42,53-55,58-59H,6-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/t23?,24?,25-,26?,
27+,28+,29-,30-,31+,34?,36-,37-,38?,42-,44?,45?/m1/s1
InChIKeyZKWNOTQHFKYUNU-TVKZAFKCSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassFatty Acyls
Main ClassFatty esters
Sub ClassAcyl CoAs
Pubchem CID439573
ChEBI ID15519
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Choloyl-CoA

Rxn IDKEGG ReactionEnzyme
R02794 ATP + Cholic acid + CoA <=> AMP + Diphosphate + Choloyl-CoACholate:CoA ligase (AMP-forming)
R03718 Choloyl-CoA + Glycine <=> CoA + GlycocholateCholoyl-CoA:glycine N-choloyltransferase
R03719 Propanoyl-CoA + Choloyl-CoA <=> CoA + 3alpha,7alpha,12alpha-Trihydroxy-5beta-24-oxocholestanoyl-CoA3alpha,7alpha,12alpha-trihydroxy-5beta-cholanoyl-CoA:propanoyl-CoA C-acyltransferase
R03720 Choloyl-CoA + Taurine <=> CoA + TaurocholateCholoyl-CoA:glycine N-choloyltransferase
R07296 Choloyl-CoA + H2O <=> Cholic acid + CoAcholoyl-CoA hydrolase

Table of KEGG human pathways containing Choloyl-CoA

Pathway IDHuman Pathway# of reactions
hsa00120 Primary bile acid biosynthesis 5
hsa00430 Taurine and hypotaurine metabolism 1
  logo