Structure Database (LMSD)

Common Name
2E,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl-CoA
Systematic Name
2E,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl-CoA
Synonyms
LM ID
LMFA07050443
Formula
C43H66N7O17P3S
Exact Mass
Calculate m/z
1077.344884
Sum Composition
CoA 22:6
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)
HGVXUTAEZALTIG-HKHRKLHHSA-N
InChi (Click to copy)
InChI=1S/C43H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,22-23,30-32,36-38,42,53-54H,4,7,10,13,16,19-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b6-5-,9-8-,12-11-,15-14-,18-17-,23-22+/t32-,36-,37-,38+,42-/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/CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O

Other Databases

CHEBI ID
76643
PubChem CID
72551533

Calculated Physicochemical Properties

Heavy Atoms 71
Rings 3
Aromatic Rings 2
Rotatable Bonds 34
Van der Waals Molecular Volume 963.69
Topological Polar Surface Area 365.70
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 24
logP 8.39
Molar Refractivity 268.50

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