Structure Database (LMSD)

Common Name
Behenoyl-CoA
Systematic Name
Docosanoyl-CoA
Synonyms
  • Behenyl-coenzyme A
  • Docosanoyl-CoA
  • behenoyl-coenzyme A
  • behenyl CoA
  • docosanoyl-coenzyme A
LM ID
LMFA07050289
Status
Active
Exact Mass
Calculate m/z
1089.438784
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)
NDDZLVOCGALPLR-GNSUAQHMSA-N
InChi (Click to copy)
InChI=1S/C43H78N7O17P3S/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/h30-32,36-38,42,53-54H,4-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/t32-,36-,37-,38+,42-/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(CCCCCCCCCCCCCCCCCCCCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2

References

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 71
Rings 3
Aromatic Rings 2
Rotatable Bonds 40
Van der Waals Molecular Volume 979.53
Topological Polar Surface Area 365.70
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 21
logP 9.74
Molar Refractivity 269.06

Admin

Created at
-
Updated at
-