Structure Database (LMSD)

Common Name
2E,5Z,8Z,11Z-tetradecatetraenoyl-CoA
Systematic Name
2E,5Z,8Z,11Z-tetradecatetraenoyl-CoA
Synonyms
LM ID
LMFA07050458
Formula
C35H54N7O17P3S
Exact Mass
Calculate m/z
969.250984
Sum Composition
CoA 14:4
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)
CQYUIXMUJFYAOM-LHRXPXMPSA-N
InChi (Click to copy)
InChI=1S/C35H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h5-6,8-9,11-12,14-15,22-24,28-30,34,45-46H,4,7,10,13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b6-5-,9-8-,12-11-,15-14+/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)/C=C/C/C=C\C/C=C\C/C=C\CC)C)O1)N1C=NC2C(N)=NC=NC1=2

Other Databases

PubChem CID
171118895

Calculated Physicochemical Properties

Heavy Atoms 63
Rings 3
Aromatic Rings 2
Rotatable Bonds 28
Van der Waals Molecular Volume 830.57
Topological Polar Surface Area 365.70
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 24
logP 5.72
Molar Refractivity 231.75

Admin

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