Structure Database (LMSD)
Common Name
Sebaleoyl CoA
Systematic Name
5Z,8Z-octadecadienoyl-CoA
Synonyms
LM ID
LMFA07050490
Formula
Exact Mass
Calculate m/z
1029.344884
Sum Composition
Status
Active (generated by computational methods)
No other lipid differing only in stereochemistry/bond geometry found
3D model of Sebaleoyl CoA
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)
QNDAMFSHQHEREY-ZZCGWIPDSA-N
InChi (Click to copy)
InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h12-13,15-16,26-28,32-34,38,49-50H,4-11,14,17-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b13-12-,16-15-/t28-,32-,33-,34+,38-/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\CCCCCCCCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
References
Calculated Physicochemical Properties
Heavy Atoms
67
Rings
3
Aromatic Rings
2
Rotatable Bonds
34
Van der Waals Molecular Volume
905.05
Topological Polar Surface Area
365.70
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
24
logP
7.73
Molar Refractivity
250.40
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
11th Jan 2023
Updated at
11th Jan 2023