Structure database (LMSD)

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LM IDLMFA07050143
Common Name(E)-4-(trimethylammonio)but-2-enoyl-CoA
Systematic Name4-trimethylammonio-2E-butenoyl-CoA
Synonyms(E)-4-(trimethylammonio)but-2-enoyl-coenzyme A;crotonoβinyl-CoA;crotonoβinyl-
coenzyme A
Exact Mass
893.2071 (neutral)    Calculate m/z:
FormulaC28H48N8O17P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
PubChem CID49852337
CHEBI ID61123
InChIKeyWAUPBDVHJXXZGW-HXPULJKESA-O  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C28H47N8O17P3S/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/h6-7,15-17,21-23,27,39-40H,8-14H2,1-5H3,(H7-
,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p+1/b7-6+/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@@H](O)C(=O)
NCCC(=O)NCCSC(/C=C/C[N+](C)(C)C)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms57Rings3Aromatic Rings2Rotatable Bonds23
 van der Waals
Molecular Volume
729.71Topological Polar
Surface Area
365.70Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
22
 logP2.46Molar
Refractivity
203.58