Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA07050321
Common Nameγ-butyroβinyl-CoA
Systematic Name4-trimethylammoniobutanoyl-CoA
Synonyms4-trimethylammoniobutanoyl-coenzyme A;γ-butyroβinyl-coenzyme A
Exact Mass
895.2227 (neutral)    Calculate m/z:
FormulaC28H50N8O17P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
PubChem CID50909836
CHEBI ID61517
InChIKeyQAMRRBGWSPTAEJ-SVHODSNWSA-O  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C28H49N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-1
1-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)
35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,39-40H,6-14H2,1-5H3,(H7-,29,
30,31,32,33,37,41,42,43,44,45,46,47,48)/p+1/t17-,21-,22-,23+,27-/m1/s1
SMILES[C@@H]1([C@H](O)[C@H](OP(=O)(O)O)[C@@H](COP(O)(=O)OP(O)(=O)OCC(C)(C)[C@@H](O)C(=
O)NCCC(=O)NCCSC(CCC[N+](C)(C)C)=O)O1)N1C=NC2C(N)=NC=NC1=2
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms57Rings3Aromatic Rings2Rotatable Bonds24
 van der Waals
Molecular Volume
732.35Topological Polar
Surface Area
365.70Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
22
 logP2.69Molar
Refractivity
203.67