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
Formula
C24H38N7O17P3S
Exact Mass
Calculate m/z
821.125774
Sum Composition
CoA 3:1
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Fatty acyl CoAs [FA0705]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]
Hydroxy fatty acids [FA0105]
Amino fatty acids [FA0110]
Carbocyclic fatty acids [FA0114]

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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Reactions graph legend

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

Other Databases

KEGG ID
C00894
HMDB ID
HMDB02307
CHEBI ID
15513
PubChem CID
9543026

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

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Created at
-
Updated at
25th Apr 2022