Structure Database (LMSD)
Common Name
15-oxo-ETE-CoA
Systematic Name
15-oxo-5Z,8Z,11Z,13E-eicosatetraenoyl-CoA
Synonyms
- 15-oxo-5Z,8Z,11Z,13E-eicosatetraenoyl-Coenzyme A
LM ID
LMFA07050494
Formula
Exact Mass
Calculate m/z
1067.324149
Sum Composition
Status
Active
3D model of 15-oxo-ETE-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)
FMJJHBYFPWVAAF-WUNWMFABSA-N
InChi (Click to copy)
InChI=1S/C41H64N7O18P3S/c1-4-5-15-18-29(49)19-16-13-11-9-7-6-8-10-12-14-17-20-32(51)70-24-23-43-31(50)21-22-44-39(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/h6-7,10-13,16,19,27-28,30,34-36,40,52-53H,4-5,8-9,14-15,17-18,20-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/b7-6-,12-10-,13-11-,19-16+/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(CCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
References
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
Admin
Created at
5th Dec 2023
Updated at
5th Dec 2023