Structure Database (LMSD)

Common Name
(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA
Systematic Name
6Z,9Z,12Z,15Z,18Z,21Z-tetracosahexaenoyl-CoA
Synonyms
  • 24:6(n-3)
  • 6Z,9Z,12Z,15Z,18Z,21Z-Tetracosahexaenoyl-CoA
  • 6Z,9Z,12Z,15Z,18Z,21Z-tetracosahexaenoyl-CoA
  • CoA(24:6(6Z,9Z,12Z,15Z,18Z,21Z))
  • all-cis-6,9,12,15,18,21-tetracosahexaenoyl-CoA
  • tetracosahexaenoyl-CoA
LM ID
LMFA07050127
Status
Active
Exact Mass
Calculate m/z
1105.376184
Formula
Abbrev


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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
KRIFZIRXAAITHR-KWFBMMABSA-N
InChi (Click to copy)
InChI=1S/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4,7,10,13,16,19,22-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1
SMILES (Click to copy)
C(C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CCC(=O)SCCNC(=O)CCNC([C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O1)N1C=NC2C(N)=NC=NC1=2)=O

References

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 73
Rings 3
Aromatic Rings 2
Rotatable Bonds 36
Van der Waals Molecular Volume 998.29
Topological Polar Surface Area 365.70
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 21
logP 9.17
Molar Refractivity 277.73

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Created at
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Updated at
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