Structure Database (LMSD)

Common Name
Hexanoyl-CoA
Systematic Name
Hexanoyl-CoA
Synonyms
  • Coenzyme A, S-hexanoate
  • Hexanoyl-coenzyme A
  • S-Hexanoyl-coenzym-A
  • S-hexanoyl-CoA
  • S-hexanoyl-coenzyme-A
  • caproyl-CoA
  • caproyl-coenzyme A
  • n-hexanoyl-CoA
  • n-hexanoyl-coenzyme A
LM ID
LMFA07050328
Status
Active
Exact Mass
Calculate m/z
865.188384
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)
OEXFMSFODMQEPE-HDRQGHTBSA-N
InChi (Click to copy)
InChI=1S/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t16-,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(CCCCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2

References

Other Databases

KEGG ID
HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 3
Aromatic Rings 2
Rotatable Bonds 24
Van der Waals Molecular Volume 702.73
Topological Polar Surface Area 365.70
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 21
logP 3.50
Molar Refractivity 195.19

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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Reactions graph legend

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Created at
-
Updated at
25th Apr 2022