Structure Database (LMSD)

Common Name
3-hydroxyisovaleryl-CoA
Systematic Name
3-hydroxy-3-methyl-butanoyl-CoA
Synonyms
  • 3-hydroxy-3-methylbutanoyl-CoA
  • 3-hydroxy-3-methylbutanoyl-coenzyme A
  • 3-hydroxy-3-methylbutyryl-CoA
  • 3-hydroxy-3-methylbutyryl-coenzyme A
  • beta-hydroxyisovaleryl-CoA
  • beta-hydroxyisovaleryl-coenzyme-A
LM ID
LMFA07050222
Formula
C26H44N7O18P3S
Exact Mass
Calculate m/z
867.167649
Sum Composition
CoA 5:0;O
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)
PEVZKILCBDEOBT-CITAKDKDSA-N
InChi (Click to copy)
InChI=1S/C26H44N7O18P3S/c1-25(2,20(37)23(38)29-6-5-15(34)28-7-8-55-16(35)9-26(3,4)39)11-48-54(45,46)51-53(43,44)47-10-14-19(50-52(40,41)42)18(36)24(49-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37,39H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/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)[C@@H](O)C(=O)NCCC(=O)NCCSC(CC(O)(C)C)=O)O1)N1C=NC2C(N)=NC=NC1=2

Other Databases

KEGG ID
C05998
HMDB ID
HMDB06870
CHEBI ID
28291
PubChem CID
11966188

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 3
Aromatic Rings 2
Rotatable Bonds 22
Van der Waals Molecular Volume 694.22
Topological Polar Surface Area 385.93
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 22
logP 2.36
Molar Refractivity 192.47

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Created at
-
Updated at
25th Apr 2022