Structure Database (LMSD)

O S NH 2 N N N N O P OH HO O O OH N H O NH O HO O O O O OH O OH P P
Common Name
4Z,7Z,10Z-hexadecatrienoyl-CoA
Systematic Name
4Z,7Z,10Z-hexadecatrienoyl-CoA
Synonyms
LM ID
LMFA07050438
Formula
C37H60N7O17P3S
Exact Mass
Calculate m/z
999.297934
Sum Composition
CoA 16:3
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)
YYLOAXRAIXUEOW-YPDVEZFOSA-N
InChi (Click to copy)
InChI=1S/C37H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h8-9,11-12,14-15,24-26,30-32,36,47-48H,4-7,10,13,16-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b9-8-,12-11-,15-14-/t26-,30-,31-,32+,36-/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(CC/C=C\C/C=C\C/C=C\CCCCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2

References

Other Databases

PubChem CID
171119080

Calculated Physicochemical Properties

Heavy Atoms 65
Rings 3
Aromatic Rings 2
Rotatable Bonds 31
Van der Waals Molecular Volume 867.81
Topological Polar Surface Area 365.70
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 24
logP 6.73
Molar Refractivity 241.08

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
16th Sep 2021
Updated at
25th Apr 2022