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CHEBI:57340 - 3-hydroxy-2-methylpropanoyl-CoA(4−)

ChEBI IDCHEBI:57340
ChEBI Name3-hydroxy-2-methylpropanoyl-CoA(4−)
Stars
ASCII Name3-hydroxy-2-methylpropanoyl-CoA(4-)
DefinitionTetraanion of 3-hydroxy-2-methylpropanoyl-CoA arising from deprotonation of phosphate and diphosphate functions.
Last Modified22 October 2014
DownloadsMolfile
FormulaC25H38N7O18P3S
Net Charge-4
Average Mass849.599
Monoisotopic Mass849.12288
SMILESCC(CO)C(=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(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13?,14-,17-,18-,19+,23-/m1/s1
InChIKeyWWEOGFZEFHPUAM-MIZDRFBCSA-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)
3-hydroxy-2-methylpropanoyl-CoA(4−) (CHEBI:57340) has role human metabolite (CHEBI:77746)
3-hydroxy-2-methylpropanoyl-CoA(4−) (CHEBI:57340) is a acyl-CoA(4−) (CHEBI:58342)
3-hydroxy-2-methylpropanoyl-CoA(4−) (CHEBI:57340) is conjugate base of 3-hydroxy-2-methylpropanoyl-CoA (CHEBI:15481)
Incoming Relation(s)
3-hydroxy-2-methylpropanoyl-CoA (CHEBI:15481) is conjugate acid of 3-hydroxy-2-methylpropanoyl-CoA(4−) (CHEBI:57340)
IUPAC Name 
3'-phosphonatoadenosine 5'-[3-(3-hydroxy-4-{[3-({2-[(3-hydroxy-2-methylpropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl) diphosphate]
UniProt Name  Source
3-hydroxy-2-methylpropanoyl-CoAUniProt