Structure Database (LMSD)

Common Name
trans-4-carboxybut-2-enoyl-CoA
Systematic Name
4-carboxy-2E-butenoyl-CoA
Synonyms
LM ID
LMFA07050389
Formula
C26H40N7O19P3S
Exact Mass
Calculate m/z
879.131264
Sum Composition
CoA 5:2;O2
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)
URTLOTISFJPPOU-DEGQQWIJSA-N
InChi (Click to copy)
InChI=1S/C26H40N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h3,5,12-14,19-21,25,38-39H,4,6-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b5-3+/t14-,19-,20-,21+,25-/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/CC(O)=O)=O)C)O1)N1C=NC2C(N)=NC=NC1=2

Other Databases

CHEBI ID
15497
PubChem CID
9543050
SwissLipids ID
SLM:000389606

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 3
Aromatic Rings 2
Rotatable Bonds 23
Van der Waals Molecular Volume 697.73
Topological Polar Surface Area 403.00
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 23
logP 1.95
Molar Refractivity 192.44

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Created at
-
Updated at
25th Apr 2022