Structure Database (LMSD)

Common Name
CoA(22:5(4Z,7Z,10Z,13Z,16Z))
Systematic Name
4Z,7Z,10Z,13Z,16Z-docosapentaenoyl-CoA
Synonyms
LM ID
LMFA07050043
Status
Active
Exact Mass
Calculate m/z
1079.360534
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)
QKBTYZDPVNTERQ-UWVCYPHHSA-N
InChi (Click to copy)
InChI=1S/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4-7,10,13,16,19,22-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b9-8-,12-11-,15-14-,18-17-,21-20-/t32-,36-,37-,38+,42-/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)(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O

References

Other Databases

HMDB ID
CHEBI ID
PubChem CID
SwissLipids ID

Calculated Physicochemical Properties

Heavy Atoms 71
Rings 3
Aromatic Rings 2
Rotatable Bonds 35
Van der Waals Molecular Volume 966.33
Topological Polar Surface Area 365.70
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 24
logP 8.62
Molar Refractivity 268.59

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Created at
-
Updated at
23rd Aug 2021