Structure Database (LMSD)
Common Name
itaconyl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxybut-3-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms
LM ID
LMFA07050337
Status
Active
Exact Mass
Calculate m/z
879.131264
Formula
Abbrev
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
NFVGYLGSSJPRKW-CITAKDKDSA-N
InChi (Click to copy)
InChI=1S/C26H40N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-12,14,18-20,24,36-37H,1,4-10H2,2-3H3,(H,28,34)(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t14-,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@@H](O)C(=O)NCCC(=O)NCCSC(CC(C(O)=O)=C)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
References
Calculated Physicochemical Properties
Heavy Atoms
56
Rings
3
Aromatic Rings
2
Rotatable Bonds
23
Van der Waals Molecular Volume
697.73
Topological Polar Surface Area
403.00
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
23
logP
1.95
Molar Refractivity
192.44
Reactions
Filter by species:
ⓘ
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.
Click on an edge to display the reaction(s).
Admin
Created at
-
Updated at
25th Apr 2022