EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:58897 - 1,4-dihydroxy-2-naphthoyl-CoA(4−)

ChEBI IDCHEBI:58897
ChEBI Name1,4-dihydroxy-2-naphthoyl-CoA(4−)
Stars
ASCII Name1,4-dihydroxy-2-naphthoyl-CoA(4-)
DefinitionAn acyl-CoA(4−) that is the tetraanion of 1,4-dihydroxy-2-naphthoyl-CoA arising from deprotonation of phosphate and diphosphate functions.
Last Modified8 September 2014
DownloadsMolfile
FormulaC32H38N7O19P3S
Net Charge-4
Average Mass949.675
Monoisotopic Mass949.11780
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)/p-4/t20-,24-,25-,26+,30-/m1/s1
InChIKeyPYTINLGPKDJURZ-HSJNEKGZSA-J
ChEBI Ontology
Outgoing Relation(s)
1,4-dihydroxy-2-naphthoyl-CoA(4−) (CHEBI:58897) is a acyl-CoA(4−) (CHEBI:58342)
1,4-dihydroxy-2-naphthoyl-CoA(4−) (CHEBI:58897) is conjugate base of 1,4-dihydroxy-2-naphthoyl-CoA (CHEBI:52668)
Incoming Relation(s)
1,4-dihydroxy-2-naphthoyl-CoA (CHEBI:52668) is conjugate acid of 1,4-dihydroxy-2-naphthoyl-CoA(4−) (CHEBI:58897)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(1,4-dihydroxy-2-naphthoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl]diphosphate}
Synonyms  Source
1,4-dihydroxy-2-naphthoyl-CoA tetraanionChEBI
1,4-dihydroxy-2-naphthoyl-coenzyme A(4−)ChEBI
UniProt Name  Source
1,4-dihydroxy-2-naphthoyl-CoAUniProt