CHEBI:58528 - 3-hydroxypropanoyl-CoA(4−)

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 3-hydroxypropanoyl-CoA(4−)
ChEBI ID CHEBI:58528
ChEBI ASCII Name 3-hydroxypropanoyl-CoA(4-)
Definition An acyl-CoA(4−) arising from deprotonation of the phosphate and diphosphate groups of 3-hydroxypropanoyl-CoA.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information ChemicalBook:CB5474606, ZINC000002390960
Download Molfile XML SDF
Formula C24H36N7O18P3S
Net Charge -4
Average Mass 835.56500
Monoisotopic Mass 835.10723
InChI InChI=1S/C24H40N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,32,35-36H,3-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-4/t13-,17-,18-,19+,23-/m1/s1
InChIKey BERBFZCUSMQABM-IEXPHMLFSA-J
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)CCO
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) See: DOI
Roles Classification
Biological Role(s): human metabolite
Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 3-hydroxypropanoyl-CoA(4−) (CHEBI:58528) has role human metabolite (CHEBI:77746)
3-hydroxypropanoyl-CoA(4−) (CHEBI:58528) is a acyl-CoA(4−) (CHEBI:58342)
3-hydroxypropanoyl-CoA(4−) (CHEBI:58528) is conjugate base of 3-hydroxypropanoyl-CoA (CHEBI:27762)
Incoming 3-hydroxypropanoyl-CoA (CHEBI:27762) is conjugate acid of 3-hydroxypropanoyl-CoA(4−) (CHEBI:58528)
IUPAC Name
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxypropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}
Synonym Source
3-hydroxypropanoyl-CoA UniProt
Last Modified
20 August 2015