Structure Database (LMSD)
Common Name
2E,7Z-tetradecadienoyl-CoA
Systematic Name
2E,7Z-tetradecadienoyl-CoA
Synonyms
LM ID
LMFA07050477
Formula
Exact Mass
Calculate m/z
973.282284
Sum Composition
Status
Active (generated by computational methods)
No other lipid differing only in stereochemistry/bond geometry found
3D model of 2E,7Z-tetradecadienoyl-CoA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
MWKSUVQQMPJTPP-DTPVMWFYSA-N
InChi (Click to copy)
InChI=1S/C35H58N7O17P3S/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/h9-10,14-15,22-24,28-30,34,45-46H,4-8,11-13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b10-9-,15-14+/t24-,28-,29-,30+,34-/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\CCCCCC)=O
References
Calculated Physicochemical Properties
Heavy Atoms
63
Rings
3
Aromatic Rings
2
Rotatable Bonds
30
Van der Waals Molecular Volume
835.85
Topological Polar Surface Area
365.70
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
24
logP
6.17
Molar Refractivity
231.94
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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Admin
Created at
20th Sep 2021
Updated at
25th Apr 2022