Structure Database (LMSD)
Common Name
2'-(5-triphosphoribosyl)-3'-dephospho-CoA
Systematic Name
2'-(5-triphospho-α-D-ribofuranosyl)adenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}
Synonyms
- 2'-(5''-triphosphoribosyl)-3'-dephospho-CoA
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
NFWZJXFBUKDGOX-HWCXJHOSSA-N
InChi (Click to copy)
InChI=1S/C26H46N7O26P5S/c1-26(2,20(38)23(39)29-4-3-14(34)28-5-6-65)9-53-63(47,48)58-61(43,44)52-8-13-17(36)19(24(54-13)33-11-32-15-21(27)30-10-31-22(15)33)56-25-18(37)16(35)12(55-25)7-51-62(45,46)59-64(49,50)57-60(40,41)42/h10-13,16-20,24-25,35-38,65H,3-9H2,1-2H3,(H,28,34)(H,29,39)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H2,27,30,31)(H2,40,41,42)/t12-,13-,16-,17-,18-,19-,20+,24-,25-/m1/s1
SMILES (Click to copy)
O1[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCS)O[C@H]1N1C=NC2C(N)=NC=NC1=2
References
Calculated Physicochemical Properties
Heavy Atoms
65
Rings
4
Aromatic Rings
2
Rotatable Bonds
25
Van der Waals Molecular Volume
794.48
Topological Polar Surface Area
502.68
Hydrogen Bond Donors
13
Hydrogen Bond Acceptors
30
logP
2.05
Molar Refractivity
218.15
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.
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Admin
Created at
-
Updated at
25th Apr 2022