Structure Database (LMSD)

NH 2 O HO OH P O N N N N P S O O OH N H O NH O HO O O O O OH O OH P
Common Name
2E,6Z,9Z-dodecatrienoyl-CoA
Systematic Name
2E,6Z,9Z-dodecatrienoyl-CoA
Synonyms
LM ID
LMFA07050462
Formula
C33H52N7O17P3S
Exact Mass
Calculate m/z
943.235334
Sum Composition
CoA 12:3
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)
XGHIPSZYSVQIHM-JHHAAFDISA-N
InChi (Click to copy)
InChI=1S/C33H52N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h5-6,8-9,12-13,20-22,26-28,32,43-44H,4,7,10-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b6-5-,9-8-,13-12+/t22-,26-,27-,28+,32-/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)/C=C/CC/C=C\C/C=C\CC)C)O1)N1C=NC2C(N)=NC=NC1=2

References

Other Databases

PubChem CID
171118897

Calculated Physicochemical Properties

Heavy Atoms 61
Rings 3
Aromatic Rings 2
Rotatable Bonds 27
Van der Waals Molecular Volume 798.61
Topological Polar Surface Area 365.70
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 24
logP 5.17
Molar Refractivity 222.61

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
20th Sep 2021
Updated at
25th Apr 2022