Structure Database (LMSD)
Common Name
all-cis-icosa-8,11,14-trienoyl-CoA
Systematic Name
8Z,11Z,14Z-eicosatrienoyl-CoA
Synonyms
- (8Z,11Z,14Z)-eicosatrienoyl-coenzyme A
- 8Z,11Z,14Z-eicosatrienoyl-CoA
- 8Z,11Z,14Z-icosatrienoyl-CoA
- CoA[20:3(8Z,11Z,14Z)]
- all-cis-eicosa-8,11,14-trienoyl-CoA
- all-cis-eicosa-8,11,14-trienoyl-coenzyme A
- all-cis-icosa-8,11,14-trienoyl-CoA
- all-cis-icosa-8,11,14-trienoyl-coenzyme A
LM ID
LMFA07050285
Formula
Exact Mass
Calculate m/z
1055.360534
Sum Composition
Status
Active
3D model of all-cis-icosa-8,11,14-trienoyl-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)
FJWJALRUNNZIBB-DDQUOPDJSA-N
InChi (Click to copy)
InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,28-30,34-36,40,51-52H,4-7,10,13,16-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b9-8-,12-11-,15-14-/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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
69
Rings
3
Aromatic Rings
2
Rotatable Bonds
35
Van der Waals Molecular Volume
937.01
Topological Polar Surface Area
365.70
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
21
logP
8.29
Molar Refractivity
259.54
Admin
Created at
-
Updated at
25th Apr 2022