Structure Database (LMSD)

Common Name
(E)-4-(trimethylammonio)but-2-enoyl-CoA
Systematic Name
4-trimethylammonio-2E-butenoyl-CoA
Synonyms
  • (E)-4-(trimethylammonio)but-2-enoyl-coenzyme A
  • crotonobetainyl-CoA
  • crotonobetainyl-coenzyme A
LM ID
LMFA07050143
Formula
C28H48N8O17P3S
Exact Mass
Calculate m/z
893.207108
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)
WAUPBDVHJXXZGW-HXPULJKESA-O
InChi (Click to copy)
InChI=1S/C28H47N8O17P3S/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/h6-7,15-17,21-23,27,39-40H,8-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p+1/b7-6+/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@@H](O)C(=O)NCCC(=O)NCCSC(/C=C/C[N+](C)(C)C)=O)C)O1)N1C=NC2C(N)=NC=NC1=2

Other Databases

CHEBI ID
61123
PubChem CID
49852337

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 3
Aromatic Rings 2
Rotatable Bonds 23
Van der Waals Molecular Volume 729.71
Topological Polar Surface Area 365.70
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 22
logP 2.46
Molar Refractivity 203.58

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Created at
-
Updated at
25th Apr 2022