Structure Database (LMSD)
Common Name
Cholyl-CoA
Systematic Name
3α,7α,12α-Trihydroxy-5β-cholanoyl-CoA
Synonyms
3D model of Cholyl-CoA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
Reactions
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Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
Click on an edge to display the reaction(s).
References
String Representations
InChiKey (Click to copy)
ZKWNOTQHFKYUNU-JGCIYWTLSA-N
InChi (Click to copy)
InChI=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(56)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(35)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
SMILES (Click to copy)
[C@@H]1([C@H](O)[C@H](OP(=O)(O)O)[C@@H](COP(O)(=O)OP(O)(=O)OCC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(CC[C@]([H])([C@]2([H])[C@]3(C)[C@]([H])([C@@]4([H])[C@@]([H])([C@]5(C)[C@]([H])(C[C@H]4O)C[C@H](O)CC5)C[C@@H]3O)CC2)C)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
76
Rings
7
Aromatic Rings
2
Rotatable Bonds
24
Van der Waals Molecular Volume
991.06
Topological Polar Surface Area
426.39
Hydrogen Bond Donors
12
Hydrogen Bond Acceptors
27
logP
6.15
Molar Refractivity
274.98
Admin
Created at
3rd Dec 2025
Updated at
3rd Dec 2025