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CHEBI:11814 - 3-hydroxy-3-methylglutaryl-CoA

ChEBI IDCHEBI:11814
ChEBI Name3-hydroxy-3-methylglutaryl-CoA
Stars
DefinitionAn α,ω dicarboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of 3-hydroxy-3-methylglutaric acid.
Last Modified21 January 2016
DownloadsMolfile
FormulaC27H44N7O20P3S
Net Charge0
Average Mass911.667
Monoisotopic Mass911.15747
SMILESCC(O)(CC(=O)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/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,19-,20-,21+,25-,27?/m1/s1
InChIKeyCABVTRNMFUVUDM-SJBCKIPMSA-N
Species of MetaboliteComponentSourceComments
Saccharomyces cerevisiae (ncbitaxon:4932) - PubMed (24678285) Source: yeast.sf.net
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
Biological Role:
Saccharomyces cerevisiae metabolite  Any fungal metabolite produced during a metabolic reaction in Baker's yeast (Saccharomyces cerevisiae ).
ChEBI Ontology
Outgoing Relation(s)
3-hydroxy-3-methylglutaryl-CoA (CHEBI:11814) has functional parent 3-hydroxy-3-methylglutaric acid (CHEBI:16831)
3-hydroxy-3-methylglutaryl-CoA (CHEBI:11814) has functional parent glutaryl-CoA (CHEBI:15524)
3-hydroxy-3-methylglutaryl-CoA (CHEBI:11814) has role Saccharomyces cerevisiae metabolite (CHEBI:75772)
3-hydroxy-3-methylglutaryl-CoA (CHEBI:11814) is a 3-hydroxy fatty acyl-CoA (CHEBI:20060)
3-hydroxy-3-methylglutaryl-CoA (CHEBI:11814) is a ω-carboxyacyl-CoA (CHEBI:37555)
3-hydroxy-3-methylglutaryl-CoA (CHEBI:11814) is conjugate acid of 3-hydroxy-3-methylglutaryl-CoA(5−) (CHEBI:232067)
Incoming Relation(s)
(3S)-3-hydroxy-3-methylglutaryl-CoA (CHEBI:15467) is a 3-hydroxy-3-methylglutaryl-CoA (CHEBI:11814)
3-hydroxy-3-methylglutaryl-CoA(5−) (CHEBI:232067) is conjugate base of 3-hydroxy-3-methylglutaryl-CoA (CHEBI:11814)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-carboxy-3-hydroxy-3-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
3-hydroxy-3-methylglutaryl-coenzyme AChEBI
(4-carboxy-3-hydroxy-3-methylbutanoyl)-CoAChEBI
(4-carboxy-3-hydroxy-3-methylbutanoyl)-coenzyme AChEBI
Citations