CHEBI:70990 - 3-hydroxyadipyl-CoA(5−)

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 3-hydroxyadipyl-CoA(5−)
ChEBI ID CHEBI:70990
ChEBI ASCII Name 3-hydroxyadipyl-CoA(5-)
Definition An acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of 3-hydroxyadipyl-CoA.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Maria Jose
Supplier Information No supplier information found for this compound.
Download Molfile XML SDF
Formula C27H39N7O20P3S
Net Charge -5
Average Mass 906.62000
Monoisotopic Mass 906.12109
InChI InChI=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
InChIKey OTEACGAEDCIMBS-FOLKQPSDSA-I
SMILES CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCC([O-])=O
ChEBI Ontology
Outgoing 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 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}
Synonym Source
3-hydroxyadipyl-CoA UniProt
Manual Xref Database
3-HYDROXYADIPYL-COA MetaCyc
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Last Modified
04 December 2012