EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:70990 - 3-hydroxyadipyl-CoA(5−)

ChEBI IDCHEBI:70990
ChEBI Name3-hydroxyadipyl-CoA(5−)
Stars
ASCII Name3-hydroxyadipyl-CoA(5-)
DefinitionAn acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of 3-hydroxyadipyl-CoA.
Last Modified4 December 2012
SubmitterMaria Jose
DownloadsMolfile
FormulaC27H39N7O20P3S
Net Charge-5
Average Mass906.627
Monoisotopic Mass906.12109
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)CC(O)CCC(=O)[O-]
InChIInChI=1S/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-5/t14?,15-,20-,21-,22+,26-/m1/s1
InChIKeyOTEACGAEDCIMBS-FOLKQPSDSA-I
ChEBI Ontology
Outgoing Relation(s)
3-hydroxyadipyl-CoA(5−) (CHEBI:70990) is a acyl-CoA oxoanion (CHEBI:58946)
3-hydroxyadipyl-CoA(5−) (CHEBI:70990) is conjugate base of 3-hydroxyadipyl-CoA (CHEBI:71038)
Incoming Relation(s)
3-hydroxyadipyl-CoA (CHEBI:71038) is conjugate acid of 3-hydroxyadipyl-CoA(5−) (CHEBI:70990)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(5-carboxylato-3-hydroxypentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
UniProt Name  Source
3-hydroxyadipyl-CoAUniProt
Manual XrefsDatabases
3-HYDROXYADIPYL-COAMetaCyc