Structure Database (LMSD)

Common Name
cyclohexane-1-carbonyl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(cyclohexane-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms
  • Coenzyme A, S-cyclohexanecarboxylate
  • Cyclohexanecarboxyl-coa
  • Cyclohexanecarboxyl-coenzyme A
  • cyclohexane-1-carbonyl-coenzyme A
  • cyclohexane-1-carboxyl-coenzyme A
LM ID
LMFA07050312
Status
Active
Exact Mass
Calculate m/z
877.188384
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)
QRSKGVRHSLILFG-TYHXJLICSA-N
InChi (Click to copy)
InChI=1S/C28H46N7O17P3S/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/h14-17,20-22,26,37-38H,3-13H2,1-2H3,(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(C2CCCCC2)=O)C)O1)N1C=NC2C(N)=NC=NC1=2

References

Other Databases

CHEBI ID
PubChem CID
Cayman ID

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 4
Aromatic Rings 2
Rotatable Bonds 21
Van der Waals Molecular Volume 707.67
Topological Polar Surface Area 365.70
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 21
logP 3.50
Molar Refractivity 197.62

Reactions

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Reactions graph legend

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Created at
-
Updated at
25th Apr 2022