Structure Database (LMSD)

Common Name
CoA(22:2(13Z,16Z))
Systematic Name
13Z,16Z-docosadienoyl-CoA
Synonyms
LM ID
LMFA07050037
Status
Active
Exact Mass
Calculate m/z
1085.407484
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)
ZLXWEKYVHIYDIY-HCUKIJCOSA-N
InChi (Click to copy)
InChI=1S/C43H74N7O17P3S/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/h8-9,11-12,30-32,36-38,42,53-54H,4-7,10,13-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b9-8-,12-11-/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)(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O

References

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 71
Rings 3
Aromatic Rings 2
Rotatable Bonds 38
Van der Waals Molecular Volume 974.25
Topological Polar Surface Area 365.70
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 24
logP 9.29
Molar Refractivity 268.87

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Created at
-
Updated at
18th Aug 2021