Structure Database (LMSD)
Common Name
2-oxoglutaryl-CoA
Systematic Name
5'-O-[{[(4-{[3-({2-[(4-carboxy-2-oxobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate)
Synonyms
- 4-carboxy-2-oxobutanoyl-CoA
LM ID
LMFA07050194
Formula
Exact Mass
Calculate m/z
895.126179
Sum Composition
Status
Active
3D model of 2-oxoglutaryl-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.
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String Representations
InChiKey (Click to copy)
QYHKIXYHXCJHTR-XBTRWLRFSA-N
InChi (Click to copy)
InChI=1S/C26H40N7O20P3S/c1-26(2,20(39)23(40)29-6-5-15(35)28-7-8-57-25(41)13(34)3-4-16(36)37)10-50-56(47,48)53-55(45,46)49-9-14-19(52-54(42,43)44)18(38)24(51-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-12,14,18-20,24,38-39H,3-10H2,1-2H3,(H,28,35)(H,29,40)(H,36,37)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t14-,18-,19-,20?,24-/m1/s1
SMILES (Click to copy)
S(CCNC(=O)CCNC(C(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)=O)=O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
57
Rings
3
Aromatic Rings
2
Rotatable Bonds
24
Van der Waals Molecular Volume
706.52
Topological Polar Surface Area
420.07
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
24
logP
1.35
Molar Refractivity
192.92
Admin
Created at
-
Updated at
25th Apr 2022