Structure Database (LMSD)

Common Name
2E,5Z,8Z,11Z,14Z,17Z-eicosahexaenoyl-CoA
Systematic Name
2E,5Z,8Z,11Z,14Z,17Z-eicosahexaenoyl-CoA
Synonyms
LM ID
LMFA07050445
Formula
C41H62N7O17P3S
Exact Mass
Calculate m/z
1049.313584
Sum Composition
CoA 20:6
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]

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

String Representations

InChiKey (Click to copy)
VQZSGNHVCQFBNO-LITCGSSXSA-N
InChi (Click to copy)
InChI=1S/C41H62N7O17P3S/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/h5-6,8-9,11-12,14-15,17-18,20-21,28-30,34-36,40,51-52H,4,7,10,13,16,19,22-27H2,1-3H3,(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-,15-14-,18-17-,21-20+/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)(/C=C/C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O

Other Databases

PubChem CID
162370958

Calculated Physicochemical Properties

Heavy Atoms 69
Rings 3
Aromatic Rings 2
Rotatable Bonds 32
Van der Waals Molecular Volume 929.09
Topological Polar Surface Area 365.70
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 24
logP 7.61
Molar Refractivity 259.26

Admin

Created at
20th Sep 2021
Updated at
25th Apr 2022