Structure Database (LMSD)
Common Name
5Z-octenoyl-CoA
Systematic Name
5Z-octenoyl-CoA
Synonyms
LM ID
LMFA07050434
Formula
Exact Mass
Calculate m/z
891.204034
Sum Composition
Status
Active (generated by computational methods)
3D model of 5Z-octenoyl-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)
HVXFSYIMAAXCIV-UTHBTJAGSA-N
InChi (Click to copy)
InChI=1S/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h5-6,16-18,22-24,28,39-40H,4,7-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b6-5-/t18-,22-,23-,24+,28-/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(CCC/C=C\CC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
References
Calculated Physicochemical Properties
Heavy Atoms
57
Rings
3
Aromatic Rings
2
Rotatable Bonds
25
Van der Waals Molecular Volume
734.69
Topological Polar Surface Area
365.70
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
24
logP
4.05
Molar Refractivity
204.33
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
15th Sep 2021
Updated at
25th Apr 2022