Structure Database (LMSD)
Common Name
4-carboxy-2-thioxobutanoyl-CoA
Systematic Name
5'-O-[{[(4-{[3-({2-[(4-carboxy-2-thioxobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate)
Synonyms
- 2-thioxoglutaryl-CoA
- 2-thioxoglutaryl-coenzyme A
- 4-carboxy-2-thioxobutanoyl-coenzyme A
3D model of 4-carboxy-2-thioxobutanoyl-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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String Representations
InChiKey (Click to copy)
XGUNDVGKYLCWSV-ITIYDSSPSA-N
InChi (Click to copy)
InChI=1S/C26H40N7O19P3S2/c1-26(2,20(38)23(39)29-6-5-15(34)28-7-8-57-25(40)14(56)3-4-16(35)36)10-49-55(46,47)52-54(44,45)48-9-13-19(51-53(41,42)43)18(37)24(50-13)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t13-,18-,19-,20+,24-/m1/s1
SMILES (Click to copy)
S(CCNC(=O)CCNC([C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O1)N1C=NC2C(N)=NC=NC1=2)=O)C(C(CCC(=O)O)=S)=O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
57
Rings
3
Aromatic Rings
2
Rotatable Bonds
24
Van der Waals Molecular Volume
716.24
Topological Polar Surface Area
403.00
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
26
logP
2.15
Molar Refractivity
200.51
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Created at
-
Updated at
25th Apr 2022