Structure Database (LMSD)
Common Name
2-hydroxyglutaryl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-carboxy-2-hydroxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms
- 2-hydroxyglutaryl-coenzyme A
LM ID
LMFA07050183
Formula
Exact Mass
Calculate m/z
897.141829
Sum Composition
Status
Active
3D model of 2-hydroxyglutaryl-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)
ITRSBJZNLOYNNR-RMNRSTNRSA-N
InChi (Click to copy)
InChI=1S/C26H42N7O20P3S/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/h11-14,18-20,24,34,38-39H,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)/t13?,14-,18-,19-,20+,24-/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)[C@@H](O)C(=O)NCCC(=O)NCCSC(C(O)CCC(O)=O)=O)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
57
Rings
3
Aromatic Rings
2
Rotatable Bonds
24
Van der Waals Molecular Volume
709.16
Topological Polar Surface Area
423.23
Hydrogen Bond Donors
11
Hydrogen Bond Acceptors
24
logP
1.43
Molar Refractivity
194.44
Admin
Created at
-
Updated at
25th Apr 2022