Structure Database (LMSD)

Common Name
3-aminobutyryl-CoA
Systematic Name
3-aminobutanoyl-CoA
Synonyms
  • 3-aminobutanoyl-coenzyme A
  • 3-aminobutyryl-CoA
  • 3-aminobutyryl-coenzyme A
LM ID
LMFA07050204
Formula
C25H43N8O17P3S
Exact Mass
Calculate m/z
852.167983
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)
CCSDHAPTHIKZLY-RMNRSTNRSA-N
InChi (Click to copy)
InChI=1S/C25H43N8O17P3S/c1-13(26)8-16(35)54-7-6-28-15(34)4-5-29-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,36-37H,4-10,26H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t13?,14-,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(N)C)=O)O1)N1C=NC2C(N)=NC=NC1=2

Other Databases

CHEBI ID
28317
PubChem CID
11966159

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 3
Aromatic Rings 2
Rotatable Bonds 22
Van der Waals Molecular Volume 679.13
Topological Polar Surface Area 391.72
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 21
logP 1.94
Molar Refractivity 189.83

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Created at
-
Updated at
25th Apr 2022