Structure Database (LMSD)

Common Name
Methacrylyl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylprop-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}
Synonyms
  • Methacrylyl-coenzyme A
  • S-methacryloyl-CoA
  • S-methacryloyl-coenzyme-A
LM ID
LMFA07050350
Formula
C25H40N7O17P3S
Exact Mass
Calculate m/z
835.141434
Sum Composition
CoA 4:1
Status
Active
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)
NPALUEYCDZWBOV-NDZSKPAWSA-N
InChi (Click to copy)
InChI=1S/C25H40N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-12,14,17-19,23,34-35H,1,5-10H2,2-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,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)C)=O)C)O1)N1C=NC2C(N)=NC=NC1=2

Other Databases

KEGG ID
C03460
HMDB ID
HMDB01011
CHEBI ID
27754
PubChem CID
165390
PDB ID
2MC

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 3
Aromatic Rings 2
Rotatable Bonds 21
Van der Waals Molecular Volume 665.49
Topological Polar Surface Area 365.70
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 21
logP 2.49
Molar Refractivity 185.86

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Created at
-
Updated at
25th Apr 2022