EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:77080 - (3S)-hydroxyhexadecanedioyl-CoA(5−)

ChEBI IDCHEBI:77080
ChEBI Name(3S)-hydroxyhexadecanedioyl-CoA(5−)
Stars
ASCII Name(3S)-hydroxyhexadecanedioyl-CoA(5-)
DefinitionAn acyl-CoA oxoanion that is the pentaanion of (3S)-hydroxyhexadecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3.
Last Modified3 February 2014
Submitterlaimo
DownloadsMolfile
FormulaC37H59N7O20P3S
Net Charge-5
Average Mass1046.897
Monoisotopic Mass1046.27759
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)CCCCCCCCCCCCC(=O)[O-]
InChIInChI=1S/C37H64N7O20P3S/c1-37(2,32(51)35(52)40-16-15-26(46)39-17-18-68-28(49)19-24(45)13-11-9-7-5-3-4-6-8-10-12-14-27(47)48)21-61-67(58,59)64-66(56,57)60-20-25-31(63-65(53,54)55)30(50)36(62-25)44-23-43-29-33(38)41-22-42-34(29)44/h22-25,30-32,36,45,50-51H,3-21H2,1-2H3,(H,39,46)(H,40,52)(H,47,48)(H,56,57)(H,58,59)(H2,38,41,42)(H2,53,54,55)/p-5/t24-,25+,30+,31+,32-,36+/m0/s1
InChIKeyQNUDSTASHBDCFR-SVVIZOHVSA-I
ChEBI Ontology
Outgoing Relation(s)
(3S)-hydroxyhexadecanedioyl-CoA(5−) (CHEBI:77080) is a acyl-CoA oxoanion (CHEBI:58946)
(3S)-hydroxyhexadecanedioyl-CoA(5−) (CHEBI:77080) is conjugate base of (3S)-hydroxyhexadecanedioyl-CoA (CHEBI:77199)
Incoming Relation(s)
(3S)-hydroxyhexadecanedioyl-CoA (CHEBI:77199) is conjugate acid of (3S)-hydroxyhexadecanedioyl-CoA(5−) (CHEBI:77080)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-15-carboxy-3-hydroxypentadecananoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
S-3-hydroxyhexadecanedioyl-CoA(5−)SUBMITTER
(3S)-OH-C16:0-DCA-CoA(5−)SUBMITTER
(3S)-hydroxyhexadecanedioyl-coenzyme A(5−)ChEBI
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-15-carboxy-3-hydroxypentadecananoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}ChEBI
UniProt Name  Source
(3S)-hydroxyhexadecanedioyl-CoAUniProt