Structure Database (LMSD)
Common Name
2-methylcrotonoyl-CoA
Systematic Name
2-methyl-2E-butenoyl-CoA
Synonyms
- Tiglyl-CoA
LM ID
LMFA07050191
Formula
Exact Mass
Calculate m/z
849.157084
Sum Composition
Status
Active
3D model of 2-methylcrotonoyl-CoA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
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).
String Representations
InChiKey (Click to copy)
PMWATMXOQQZNBX-DKBZLLMOSA-N
InChi (Click to copy)
InChI=1S/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/b14-5+/t15-,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(/C(/C)=C/C)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
54
Rings
3
Aromatic Rings
2
Rotatable Bonds
21
Van der Waals Molecular Volume
682.79
Topological Polar Surface Area
365.70
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
21
logP
2.88
Molar Refractivity
190.48
Admin
Created at
-
Updated at
25th Apr 2022