Structure Database (LMSD)

Common Name
gamma-butyrobetainyl-CoA
Systematic Name
4-trimethylammoniobutanoyl-CoA
Synonyms
  • 4-trimethylammoniobutanoyl-coenzyme A
  • gamma-butyrobetainyl-coenzyme A
LM ID
LMFA07050321
Formula
C28H50N8O17P3S
Exact Mass
Calculate m/z
895.222758
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)
QAMRRBGWSPTAEJ-SVHODSNWSA-O
InChi (Click to copy)
InChI=1S/C28H49N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,39-40H,6-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p+1/t17-,21-,22-,23+,27-/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(CCC[N+](C)(C)C)=O)O1)N1C=NC2C(N)=NC=NC1=2

Other Databases

CHEBI ID
61517
PubChem CID
50909836

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 3
Aromatic Rings 2
Rotatable Bonds 24
Van der Waals Molecular Volume 732.35
Topological Polar Surface Area 365.70
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 22
logP 2.69
Molar Refractivity 203.67

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Created at
-
Updated at
25th Apr 2022