Structure Database (LMSD)
Common Name
trans-3-methylglutaconyl-CoA
Systematic Name
(E)-5-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3-methyl-5-oxopent-3-enoic acid
Synonyms
- (E)-3-Methylglutaconyl-1-CoA
LM ID
LMFA07050388
Formula
Exact Mass
Calculate m/z
893.146914
Sum Composition
Status
Active
3D model of trans-3-methylglutaconyl-CoA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
GXKSHRDAHFLWPN-RKYLSHMCSA-N
InChi (Click to copy)
InChI=1S/C27H42N7O19P3S/c1-14(8-17(36)37)9-18(38)57-7-6-29-16(35)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-15-21(52-54(42,43)44)20(39)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h9,12-13,15,20-22,26,39-40H,4-8,10-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b14-9+/t15-,20-,21-,22+,26-/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)/C=C(\C)/CC(O)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
References
Calculated Physicochemical Properties
Heavy Atoms
57
Rings
3
Aromatic Rings
2
Rotatable Bonds
23
Van der Waals Molecular Volume
715.03
Topological Polar Surface Area
403.00
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
26
logP
2.34
Molar Refractivity
197.06
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