Structure Database (LMSD)

Common Name
(2-trans,4-cis)-deca-2,4-dienoyl-CoA
Systematic Name
2E,4Z-decadienoyl-CoA
Synonyms
  • (2-trans,4-cis)-deca-2,4-dienoyl-coenzyme A
  • (2t,4c)-deca-2,4-dienoyl-CoA
  • 2-trans-4-cis-decadienoyl-CoA
  • 2-trans-4-cis-decadienoyl-coenzyme A
LM ID
LMFA07050110
Status
Active
Exact Mass
Calculate m/z
917.219684
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)
FASAKYLWSRDQOH-IMVFQKDNSA-N
InChi (Click to copy)
InChI=1S/C31H50N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h8-11,18-20,24-26,30,41-42H,4-7,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b9-8-,11-10+/t20-,24-,25-,26+,30-/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/C=C\CCCCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2

References

Other Databases

HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 59
Rings 3
Aromatic Rings 2
Rotatable Bonds 26
Van der Waals Molecular Volume 766.65
Topological Polar Surface Area 365.70
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 21
logP 4.61
Molar Refractivity 213.47

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Created at
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Updated at
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