Structure Database (LMSD)

Common Name
Stearidonoyl-CoA
Systematic Name
6Z,9Z,12Z,15Z-octadecatetraenoyl-CoA
Synonyms
  • 18:4(n-3)
  • 6Z,9Z,12Z,15Z-Octadecatetraenoyl-CoA
  • all-cis-6,9,12,15-octadecatetraenoyl-CoA
LM ID
LMFA07050123
Status
Active
Exact Mass
Calculate m/z
1025.313584
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)
DDHCSALWDPRVCN-USWKVXSKSA-N
InChi (Click to copy)
InChI=1S/C39H62N7O17P3S/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/h5-6,8-9,11-12,14-15,26-28,32-34,38,49-50H,4,7,10,13,16-25H2,1-3H3,(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-,15-14-/t28-,32-,33-,34+,38-/m1/s1
SMILES (Click to copy)
C(=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)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC

References

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 67
Rings 3
Aromatic Rings 2
Rotatable Bonds 32
Van der Waals Molecular Volume 899.77
Topological Polar Surface Area 365.70
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 21
logP 7.28
Molar Refractivity 250.22

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Created at
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Updated at
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