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

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ChEBI Name 1,4-dihydroxy-2-naphthoyl-CoA(4−)
ChEBI ID CHEBI:58897
ChEBI ASCII Name 1,4-dihydroxy-2-naphthoyl-CoA(4-)
Definition An acyl-CoA(4−) that is the tetraanion of 1,4-dihydroxy-2-naphthoyl-CoA arising from deprotonation of phosphate and diphosphate functions.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C32H38N7O19P3S
Net Charge -4
Average Mass 949.66600
Monoisotopic Mass 949.11780
InChI InChI=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
InChIKey PYTINLGPKDJURZ-HSJNEKGZSA-J
SMILES CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(O)c2ccccc2c1O
ChEBI Ontology
Outgoing 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 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 Sources
1,4-dihydroxy-2-naphthoyl-CoA UniProt
1,4-dihydroxy-2-naphthoyl-CoA tetraanion ChEBI
1,4-dihydroxy-2-naphthoyl-coenzyme A(4−) ChEBI
Last Modified
08 September 2014