Structure Database (LMSD)
Common Name
CoA(24:5(6Z,9Z,12Z,15Z,18Z))
Systematic Name
6Z,9Z,12Z,15Z,18Z-tetracosapentaenoyl-CoA
Synonyms
LM ID
LMFA07050042
Formula
Exact Mass
Calculate m/z
1107.391834
Sum Composition
Status
Active
3D model of CoA(24:5(6Z,9Z,12Z,15Z,18Z))
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
XZYNVQDKYRHKFG-QOJZHLSOSA-N
InChi (Click to copy)
InChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4-7,10,13,16,19,22-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1
SMILES (Click to copy)
C(C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CCC(=O)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
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
20
Rings
1
Aromatic Rings
1
Rotatable Bonds
8
Van der Waals Molecular Volume
269.68
Topological Polar Surface Area
107.97
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
6
logP
2.29
Molar Refractivity
71.49
Reactions
Filter by species:
ⓘ
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.
Click on an edge to display the reaction(s).
Admin
Created at
-
Updated at
25th Apr 2022