Structure Database (LMSD)
Common Name
acryloyl-CoA
Systematic Name
2-propenyl-CoA
Synonyms
- Acryloyl-coa
- Acryloyl-coenzyme A
- Acrylyl-coa
- Coenzyme A, S-2-propenoate
LM ID
LMFA07050282
Status
Active
Exact Mass
Calculate m/z
821.125784
Formula
Abbrev
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
POODSGUMUCVRTR-IEXPHMLFSA-N
InChi (Click to copy)
InChI=1S/C24H38N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h4,11-13,17-19,23,34-35H,1,5-10H2,2-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/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)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
References
Calculated Physicochemical Properties
Heavy Atoms
52
Rings
3
Aromatic Rings
2
Rotatable Bonds
21
Van der Waals Molecular Volume
648.19
Topological Polar Surface Area
365.70
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
21
logP
2.10
Molar Refractivity
181.24
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