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CHEBI:52668 - 1,4-dihydroxy-2-naphthoyl-CoA

ChEBI IDCHEBI:52668
ChEBI Name1,4-dihydroxy-2-naphthoyl-CoA
Stars
DefinitionAn acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 1,4-dihydroxy-2-naphthoic acid.
Last Modified13 October 2016
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC32H42N7O19P3S
Net Charge0
Average Mass953.707
Monoisotopic Mass953.14690
SMILESCC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(O)c2ccccc2c1O
InChIInChI=1S/C32H42N7O19P3S/c1-32(2,26(44)29(45)35-8-7-21(41)34-9-10-62-31(46)18-11-19(40)16-5-3-4-6-17(16)23(18)42)13-55-61(52,53)58-60(50,51)54-12-20-25(57-59(47,48)49)24(43)30(56-20)39-15-38-22-27(33)36-14-37-28(22)39/h3-6,11,14-15,20,24-26,30,40,42-44H,7-10,12-13H2,1-2H3,(H,34,41)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t20-,24-,25-,26+,30-/m1/s1
InChIKeyPYTINLGPKDJURZ-HSJNEKGZSA-N
Species of MetaboliteComponentSourceComments
Escherichia coli (ncbitaxon:562) - PubMed (21988831)
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
Biological Role:
Escherichia coli metabolite  Any bacterial metabolite produced during a metabolic reaction in Escherichia coli.
ChEBI Ontology
Outgoing Relation(s)
1,4-dihydroxy-2-naphthoyl-CoA (CHEBI:52668) has functional parent 1,4-dihydroxy-2-naphthoic acid (CHEBI:18094)
1,4-dihydroxy-2-naphthoyl-CoA (CHEBI:52668) has role Escherichia coli metabolite (CHEBI:76971)
1,4-dihydroxy-2-naphthoyl-CoA (CHEBI:52668) is a acyl-CoA (CHEBI:17984)
1,4-dihydroxy-2-naphthoyl-CoA (CHEBI:52668) is a naphthohydroquinone (CHEBI:51475)
1,4-dihydroxy-2-naphthoyl-CoA (CHEBI:52668) is conjugate acid of 1,4-dihydroxy-2-naphthoyl-CoA(4−) (CHEBI:58897)
Incoming Relation(s)
1,4-dihydroxy-2-naphthoyl-CoA(4−) (CHEBI:58897) is conjugate base of 1,4-dihydroxy-2-naphthoyl-CoA (CHEBI:52668)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(1,4-dihydroxy-2-naphthoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
DHNA-CoASUBMITTER
1,4-Dihydroxy-2-naphthoyl-CoAKEGG COMPOUND
1,4-dihydroxy-2-naphthoyl-coenzyme AChEBI
Manual XrefsDatabases
C15547KEGG COMPOUND
Citations