Structure Database (LMSD)

HO OH P O N N N N NH 2 S O O O O OH N H O NH O HO O O O O OH O OH P P
Common Name
3S-oxo-5Z-tetradecenoyl-CoA
Systematic Name
3-oxo-5Z-tetradecenoyl-CoA
Synonyms
LM ID
LMFA07050423
Formula
C35H58N7O18P3S
Exact Mass
Calculate m/z
989.277199
Sum Composition
CoA 14:2;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)
KADPWMJVUVWQNK-STFCKWFXSA-N
InChi (Click to copy)
InChI=1S/C35H58N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h11-12,21-22,24,28-30,34,46-47H,4-10,13-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/b12-11-/t24-,28-,29-,30+,34-/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)C/C=C\CCCCCCCC)C)O1)N1C=NC2C(N)=NC=NC1=2

References

Other Databases

CHEBI ID
88080
PubChem CID
90659296

Calculated Physicochemical Properties

Heavy Atoms 64
Rings 3
Aromatic Rings 2
Rotatable Bonds 31
Van der Waals Molecular Volume 844.64
Topological Polar Surface Area 382.77
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 25
logP 5.57
Molar Refractivity 232.42

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