Structure Database (LMSD)
Common Name
trans-oct-2-enoyl-CoA
Systematic Name
2E-octenoyl-CoA
Synonyms
- (2E)-octenoyl-coenzyme A
- 2,3-trans-octenoyl coenzyme A
- 2E-octenoyl-CoA
- 2E-octenoyl-coenzyme A
- oct-2-trans-enoyl-CoA
- oct-trans-2-enoyl-CoA
- trans-2-octenoyl-coenzyme A
- trans-oct-2-enoyl-coenzyme A
LM ID
LMFA07050394
Formula
Exact Mass
Calculate m/z
891.204034
Sum Composition
Status
Curated
3D model of trans-oct-2-enoyl-CoA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
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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String Representations
InChiKey (Click to copy)
CPSDNAXXKWVYIY-NTLMCJQISA-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/h8-9,16-18,22-24,28,39-40H,4-7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b9-8+/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(/C=C/CCCCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
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
21
logP
4.05
Molar Refractivity
204.33
Admin
Created at
-
Updated at
25th Apr 2022