Structure Database (LMSD)
Common Name
Glutaryl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-carboxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms
- 4-carboxybutanoyl-CoA
- 4-carboxybutanoyl-coenzyme A
- coenzyme A, S-(hydrogen pentanedioate)
- glutaryl-coenzyme A
LM ID
LMFA07050324
Formula
Exact Mass
Calculate m/z
881.146914
Sum Composition
Status
Active
3D model of Glutaryl-CoA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
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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String Representations
InChiKey (Click to copy)
SYKWLIJQEHRDNH-CKRMAKSASA-N
InChi (Click to copy)
InChI=1S/C26H42N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h12-14,19-21,25,38-39H,3-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t14-,19-,20-,21+,25-/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(=O)CCCC(O)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
56
Rings
3
Aromatic Rings
2
Rotatable Bonds
24
Van der Waals Molecular Volume
700.37
Topological Polar Surface Area
403.00
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
23
logP
2.17
Molar Refractivity
192.53
Admin
Created at
-
Updated at
25th Apr 2022