Structure Database (LMSD)
Common Name
cyclohex-1-ene-1-carbonyl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(cyclohex-1-ene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms
- Cyclohex-1-ene-1-carbonyl-CoA
- Cyclohex-1-ene-1-formyl-coenzyme A
- Cyclohex-1-enecarbonyl-CoA
- Cyclohex-1-enecarboxyl-CoA
- cyclohex-1-ene-1-carbonyl-coenzyme A
LM ID
LMFA07050308
Formula
Exact Mass
Calculate m/z
875.172734
Sum Composition
Status
Active
3D model of cyclohex-1-ene-1-carbonyl-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)
YTTZSBMCHSFQSJ-TYHXJLICSA-N
InChi (Click to copy)
InChI=1S/C28H44N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h6,14-15,17,20-22,26,37-38H,3-5,7-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/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(C2=CCCCC2)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
56
Rings
4
Aromatic Rings
2
Rotatable Bonds
21
Van der Waals Molecular Volume
705.03
Topological Polar Surface Area
365.70
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
21
logP
3.42
Molar Refractivity
197.60
Admin
Created at
-
Updated at
25th Apr 2022