Structure Database (LMSD)

Common Name
trans-hex-2-enoyl-CoA
Systematic Name
2E-hexenoyl-CoA
Synonyms
  • (2E)-hexenoyl-coenzyme A
  • 2E-hexenoyl-CoA
  • 2E-hexenoyl-coenzyme A
  • trans-2,3-dehydrohexanoyl-CoA
  • trans-2,3-dehydrohexanoyl-coenzyme A
  • trans-2-hexenoyl-coenzyme A
  • trans-hex-2-enoyl-coenzyme A
LM ID
LMFA07050393
Status
Active
Exact Mass
Calculate m/z
863.172734
Formula
Abbrev


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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
OINXHIBNZUUIMR-IXUYQXAASA-N
InChi (Click to copy)
InChI=1S/C27H44N7O17P3S/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/h6-7,14-16,20-22,26,37-38H,4-5,8-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/b7-6+/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(/C=C/CCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2

References

Other Databases

KEGG ID
HMDB ID
CHEBI ID
PubChem CID
SwissLipids ID

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 3
Aromatic Rings 2
Rotatable Bonds 23
Van der Waals Molecular Volume 700.09
Topological Polar Surface Area 365.70
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 21
logP 3.27
Molar Refractivity 195.09

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Created at
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Updated at
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