Structure Database (LMSD)

P O HO OH P O N N N P N NH 2 S O O O OH N H O NH O HO O O O O OH O OH
Common Name
3-oxo-5Z-octenoyl-CoA
Systematic Name
3-oxo-5Z-octenoyl-CoA
Synonyms
LM ID
LMFA07050431
Formula
C29H46N7O18P3S
Exact Mass
Calculate m/z
905.183299
Sum Composition
CoA 8:2;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)
NDHNUJRHOSEDTR-UTHBTJAGSA-N
InChi (Click to copy)
InChI=1S/C29H46N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h5-6,15-16,18,22-24,28,40-41H,4,7-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/b6-5-/t18-,22-,23-,24+,28-/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\CC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2

References

Other Databases

PubChem CID
171119040

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 3
Aromatic Rings 2
Rotatable Bonds 25
Van der Waals Molecular Volume 740.84
Topological Polar Surface Area 382.77
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 25
logP 3.23
Molar Refractivity 204.72

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
15th Sep 2021
Updated at
25th Apr 2022