Structure Database (LMSD)

Common Name
alpha-linolenoyl-CoA
Systematic Name
9Z,12Z,15Z-octadecatrienoyl-CoA
Synonyms
  • (9Z,12Z,15Z)-9,12,15-octadecatrienoyl-CoA
  • (9Z,12Z,15Z)-9,12,15-octadecatrienoyl-coenzyme A
  • (9Z,12Z,15Z)-Octadecatrienoyl-CoA
  • (Z,Z,Z)-9,12,15-octadecatrienoyl-CoA
  • (Z,Z,Z)-9,12,15-octadecatrienoyl-coenzyme A
  • (Z,Z,Z)-octadeca-9,12,15-trienoyl-CoA
  • (Z,Z,Z)-octadeca-9,12,15-trienoyl-coenzyme A
  • all-cis-9,12,15-octadecatrienoyl-CoA
  • all-cis-9,12,15-octadecatrienoyl-coenzyme A
  • alpha-Linolenoyl-CoA
  • alpha-linolenoyl-coenzyme A
LM ID
LMFA07050286
Status
Active
Exact Mass
Calculate m/z
1027.329234
Formula
Abbrev


Download as...
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)
OMKFKBGZHNJNEX-PQBHNYBOSA-N
InChi (Click to copy)
InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h5-6,8-9,11-12,26-28,32-34,38,49-50H,4,7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b6-5-,9-8-,12-11-/t28-,32-,33-,34+,38-/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(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)C)O1)N1C=NC2C(N)=NC=NC1=2

References

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 67
Rings 3
Aromatic Rings 2
Rotatable Bonds 33
Van der Waals Molecular Volume 902.41
Topological Polar Surface Area 365.70
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 21
logP 7.51
Molar Refractivity 250.31

Admin

Created at
-
Updated at
-