Structure Database (LMSD)

O S NH 2 N N N N O O P O NH O N H OH O OH OH HO O P P OH O O O O O HO
Common Name
3-oxo-arachidonoyl-CoA
Systematic Name
3-oxo-5Z,8Z,11Z,14Z-eicosatetraenoyl-CoA
Synonyms
LM ID
LMFA07050412
Formula
C41H64N7O18P3S
Exact Mass
Calculate m/z
1067.324149
Sum Composition
CoA 20:5;O
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Fatty acyl CoAs [FA0705]

String Representations

InChiKey (Click to copy)
VKOGFTDFMNLTRP-YQVDHACTSA-N
InChi (Click to copy)
InChI=1S/C41H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h8-9,11-12,14-15,17-18,27-28,30,34-36,40,52-53H,4-7,10,13,16,19-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/b9-8-,12-11-,15-14-,18-17-/t30-,34-,35-,36+,40-/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(CC(=O)C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2

References

Other Databases

PubChem CID
171119046

Calculated Physicochemical Properties

Heavy Atoms 70
Rings 3
Aromatic Rings 2
Rotatable Bonds 34
Van der Waals Molecular Volume 940.52
Topological Polar Surface Area 382.77
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 25
logP 7.24
Molar Refractivity 259.84

Reactions

Filter by species:
ⓘ 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.
Click on an edge to display the reaction(s).
Reactions graph legend

Admin

Created at
14th Sep 2021
Updated at
25th Apr 2022