Structure Database (LMSD)
Common Name
trans,trans-octa-2,4-dienoyl-CoA
Systematic Name
2E,4E-octadienoyl-CoA
Synonyms
- (2E,4E)-octa-2,4-dienoyl-CoA
- (E,E)-octa-2,4-dienoyl-CoA
- trans-Delta(2),trans-Delta(4)-octadienoyl-CoA
LM ID
LMFA07050377
Formula
Exact Mass
Calculate m/z
889.188384
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of trans,trans-octa-2,4-dienoyl-CoA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
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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String Representations
InChiKey (Click to copy)
HOQIPZYVEOMJGX-FPWOLYQWSA-N
InChi (Click to copy)
InChI=1S/C29H46N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h6-9,16-18,22-24,28,39-40H,4-5,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b7-6+,9-8+/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)[C@@H](O)C(=O)NCCC(=O)NCCSC(/C=C/C=C/CCC)=O)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
57
Rings
3
Aromatic Rings
2
Rotatable Bonds
24
Van der Waals Molecular Volume
732.05
Topological Polar Surface Area
365.70
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
21
logP
3.83
Molar Refractivity
204.23
Admin
Created at
-
Updated at
25th Apr 2022