Structure Database (LMSD)
Common Name
Juniperonyl-CoA
Systematic Name
5Z,11Z,14Z,17Z-eicosatetraenoyl-CoA
Synonyms
LM ID
LMFA07050491
Formula
Exact Mass
Calculate m/z
1053.344884
Sum Composition
Status
Active
3D model of Juniperonyl-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)
NZYUEBLTGZPFJL-JZLOKNPHSA-N
InChi (Click to copy)
InChI=1S/C41H66N7O17P3S/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/h5-6,8-9,11-12,17-18,28-30,34-36,40,51-52H,4,7,10,13-16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b6-5-,9-8-,12-11-,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)(CCC/C=C\CCCC/C=C\C/C=C\C/C=C\CC)=O
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Anemone leveillei
(#212809)
Magnoliopsida
(#3398)
Cloning and characterization of unusual fatty acid desaturases from Anemone leveillei: identification of an acyl-coenzyme A C20 Delta5-desaturase responsible for the synthesis of sciadonic acid.,
Plant Physiol, 2007
Plant Physiol, 2007
Pubmed ID:
17384161
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
69
Rings
3
Aromatic Rings
2
Rotatable Bonds
34
Van der Waals Molecular Volume
934.37
Topological Polar Surface Area
365.70
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
24
logP
8.06
Molar Refractivity
259.45
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
27th Mar 2023
Updated at
30th Mar 2023