CHEBI:70990 - 3-hydroxyadipyl-CoA(5−)

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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
Download Molfile XML SDF
Formula C27H39N7O20P3S
Net Charge -5
Average Mass 906.62000
Monoisotopic Mass 906.118
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
Database Link Database
3-HYDROXYADIPYL-COA MetaCyc
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Last Modified
04 December 2012