Structure Database (LMSD)

Common Name
Sebaleoyl CoA
Systematic Name
5Z,8Z-octadecadienoyl-CoA
Synonyms
LM ID
LMFA07050490
Formula
C39H66N7O17P3S
Exact Mass
Calculate m/z
1029.344884
Sum Composition
CoA 18:2
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Fatty acyl CoAs [FA0705]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Carbocyclic fatty acids [FA0114]

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).
Reactions graph legend

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

Other Databases

PubChem CID
171116395

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

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Created at
11th Jan 2023
Updated at
11th Jan 2023