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CHEBI:57316 - (S)-3-hydroxybutanoyl-CoA(4−)

ChEBI IDCHEBI:57316
ChEBI Name(S)-3-hydroxybutanoyl-CoA(4−)
Stars
ASCII Name(S)-3-hydroxybutanoyl-CoA(4-)
DefinitionTetraanion of (S)-3-hydroxybutanoyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups.
Last Modified21 August 2020
DownloadsMolfile
FormulaC25H38N7O18P3S
Net Charge-4
Average Mass849.599
Monoisotopic Mass849.12288
SMILESC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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-]
InChIInChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13-,14+,18+,19+,20-,24+/m0/s1
InChIKeyQHHKKMYHDBRONY-VKBDFPRVSA-J
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - DOI (10.1038/nbt.2488)
Roles Classification
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
(S)-3-hydroxybutanoyl-CoA(4−) (CHEBI:57316) has role human metabolite (CHEBI:77746)
(S)-3-hydroxybutanoyl-CoA(4−) (CHEBI:57316) is a short-chain (3S)-hydroxy fatty acyl-CoA(4−) (CHEBI:136760)
(S)-3-hydroxybutanoyl-CoA(4−) (CHEBI:57316) is conjugate base of (S)-3-hydroxybutanoyl-CoA (CHEBI:15453)
Incoming Relation(s)
(S)-3-hydroxybutanoyl-CoA (CHEBI:15453) is conjugate acid of (S)-3-hydroxybutanoyl-CoA(4−) (CHEBI:57316)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}
UniProt Name  Source
(3S)-3-hydroxybutanoyl-CoAUniProt