Structure Database (LMSD)

N S NH 2 N N N O P O OH O N H O NH O OH O O HO O P P OH O OH O O O HO
Common Name
3-oxo-9Z,12Z,15Z-octadecatrienoyl-CoA
Systematic Name
3-oxo-9Z,12Z,15Z-octadecatrienoyl-CoA
Synonyms
LM ID
LMFA07050426
Formula
C39H62N7O18P3S
Exact Mass
Calculate m/z
1041.308499
Sum Composition
CoA 18:4;O
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Fatty acyl CoAs [FA0705]

String Representations

InChiKey (Click to copy)
AWBOYVXWDARCCP-PQBHNYBOSA-N
InChi (Click to copy)
InChI=1S/C39H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h5-6,8-9,11-12,25-26,28,32-34,38,50-51H,4,7,10,13-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b6-5-,9-8-,12-11-/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(=O)CC(=O)CCCCC/C=C\C/C=C\C/C=C\CC)C)O1)N1C=NC2C(N)=NC=NC1=2

References

Other Databases

PubChem CID
171119045

Calculated Physicochemical Properties

Heavy Atoms 68
Rings 3
Aromatic Rings 2
Rotatable Bonds 33
Van der Waals Molecular Volume 908.56
Topological Polar Surface Area 382.77
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 25
logP 6.68
Molar Refractivity 250.70

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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Reactions graph legend

Admin

Created at
15th Sep 2021
Updated at
25th Apr 2022