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CHEBI:62194 - (S)-carnitinyl-CoA betaine

ChEBI IDCHEBI:62194
ChEBI Name(S)-carnitinyl-CoA betaine
Stars
ASCII Name(S)-carnitinyl-CoA betaine
DefinitionA 3-hydroxyacyl-CoA where the S-acyl group is specified as (S)-carnitinyl.
Last Modified20 May 2011
SubmitterSteve
DownloadsMolfile
FormulaC28H49N8O18P3S
Net Charge0
Average Mass910.727
Monoisotopic Mass910.20984
SMILESCC(C)(COP(=O)([O-])OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C[N+](C)(C)C
InChIInChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/t16-,17+,21+,22+,23-,27+/m0/s1
InChIKeyBBRISSLDTUHWKG-ZORKKWTOSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
(S)-carnitinyl-CoA betaine (CHEBI:62194) is a 3-hydroxy fatty acyl-CoA (CHEBI:20060)
(S)-carnitinyl-CoA betaine (CHEBI:62194) is a ammonium betaine (CHEBI:35284)
(S)-carnitinyl-CoA betaine (CHEBI:62194) is conjugate acid of (S)-carnitinyl-CoA(3−) (CHEBI:62047)
Incoming Relation(s)
(S)-carnitinyl-CoA(3−) (CHEBI:62047) is conjugate base of (S)-carnitinyl-CoA betaine (CHEBI:62194)
Synonyms  Source
D-carnitinyl-CoA betaineChEBI
D-carnitinyl-CoA inner saltChEBI
(S)-carnitinyl-CoA inner saltChEBI