Structure Database (LMSD)
Common Name
3-oxo-5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl-CoA
Systematic Name
3-oxo-5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl-CoA
Synonyms
LM ID
LMFA07050447
Formula
Exact Mass
Calculate m/z
1065.308499
Sum Composition
Status
Active (generated by computational methods)
3D model of 3-oxo-5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl-CoA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
QTJHFLROCHZHMA-LCMHIRPZSA-N
InChi (Click to copy)
InChI=1S/C41H62N7O18P3S/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/h5-6,8-9,11-12,14-15,17-18,27-28,30,34-36,40,52-53H,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)/b6-5-,9-8-,12-11-,15-14-,18-17-/t30-,34-,35-,36+,40-/m1/s1
SMILES (Click to copy)
C(SCCNC(=O)CCNC([C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O1)N1C=NC2C(N)=NC=NC1=2)=O)(CC(=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O
References
Calculated Physicochemical Properties
Heavy Atoms
70
Rings
3
Aromatic Rings
2
Rotatable Bonds
33
Van der Waals Molecular Volume
937.88
Topological Polar Surface Area
382.77
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
25
logP
7.02
Molar Refractivity
259.75
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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Admin
Created at
20th Sep 2021
Updated at
25th Apr 2022