Structure Database (LMSD)

Common Name
CoA(20:3(5Z,8Z,11Z))
Systematic Name
5Z,8Z,11Z-eicosatrienoyl-CoA
Synonyms
LM ID
LMFA07050062
Status
Active
Exact Mass
Calculate m/z
1055.360534
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)
XVHUACBAJILXGX-LQHPWBDPSA-N
InChi (Click to copy)
InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h11-12,14-15,17-18,28-30,34-36,40,51-52H,4-10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b12-11-,15-14-,18-17-/t30-,34-,35-,36+,40-/m1/s1
SMILES (Click to copy)
C(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)(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O

References

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 69
Rings 3
Aromatic Rings 2
Rotatable Bonds 35
Van der Waals Molecular Volume 937.01
Topological Polar Surface Area 365.70
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 24
logP 8.29
Molar Refractivity 259.54

Admin

Created at
-
Updated at
19th Aug 2021