Structure Database (LMSD)

Common Name
3-oxo-7Z-tetradecadienoyl-CoA
Systematic Name
3-oxo-7Z-tetradecadienoyl-CoA
Synonyms
LM ID
LMFA07050479
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
989.277199
Formula
Abbrev


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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
BEPLLRGJVXAEJI-TWAFKMGKSA-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/h9-10,21-22,24,28-30,34,46-47H,4-8,11-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/b10-9-/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)(CC(=O)CCC/C=C\CCCCCC)=O

References

Other Databases

PubChem CID

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 graph legend

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