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CHEBI:77038 - (3S)-hydroxytetradecanedioyl-CoA(5−)

ChEBI IDCHEBI:77038
ChEBI Name(3S)-hydroxytetradecanedioyl-CoA(5−)
Stars
ASCII Name(3S)-hydroxytetradecanedioyl-CoA(5-)
DefinitionAn acyl-CoA oxoanion that is the pentaanion of (S)-3-hydroxytetradecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3.
Last Modified3 February 2014
Submitterlaimo
DownloadsMolfile
FormulaC35H55N7O20P3S
Net Charge-5
Average Mass1018.843
Monoisotopic Mass1018.24629
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)CCCCCCCCCCC(=O)[O-]
InChIInChI=1S/C35H60N7O20P3S/c1-35(2,30(49)33(50)38-14-13-24(44)37-15-16-66-26(47)17-22(43)11-9-7-5-3-4-6-8-10-12-25(45)46)19-59-65(56,57)62-64(54,55)58-18-23-29(61-63(51,52)53)28(48)34(60-23)42-21-41-27-31(36)39-20-40-32(27)42/h20-23,28-30,34,43,48-49H,3-19H2,1-2H3,(H,37,44)(H,38,50)(H,45,46)(H,54,55)(H,56,57)(H2,36,39,40)(H2,51,52,53)/p-5/t22-,23+,28+,29+,30-,34+/m0/s1
InChIKeyFFGRDSVMHUQCLS-FPTUOSRSSA-I
ChEBI Ontology
Outgoing Relation(s)
(3S)-hydroxytetradecanedioyl-CoA(5−) (CHEBI:77038) is a acyl-CoA oxoanion (CHEBI:58946)
(3S)-hydroxytetradecanedioyl-CoA(5−) (CHEBI:77038) is conjugate base of (3S)-hydroxytetradecanedioyl-CoA (CHEBI:77169)
Incoming Relation(s)
(3S)-hydroxytetradecanedioyl-CoA (CHEBI:77169) is conjugate acid of (3S)-hydroxytetradecanedioyl-CoA(5−) (CHEBI:77038)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-13-carboxylato-3-hydroxytridecananoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
Synonyms  Source
(3S)-OH-C14:0-DCA-CoA(5−)SUBMITTER
(3S)-hydroxytetradecanedioyl-coenzyme A(5−)ChEBI
UniProt Name  Source
(3S)-hydroxytetradecanedioyl-CoAUniProt