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CHEBI:62543 - 3-oxotetradecanoyl-CoA(4−)

ChEBI IDCHEBI:62543
ChEBI Name3-oxotetradecanoyl-CoA(4−)
Stars
ASCII Name3-oxotetradecanoyl-CoA(4-)
DefinitionTetraanion of 3-oxotetradecanoyl-CoA arising from deprotonation of the phosphate and diphosphate functions; principal microspecies at pH 7.3.
Last Modified28 July 2021
SubmitterEugeni Belda
DownloadsMolfile
FormulaC35H56N7O18P3S
Net Charge-4
Average Mass987.853
Monoisotopic Mass987.26373
SMILESCCCCCCCCCCCC(=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/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-22,24,28-30,34,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-4/t24-,28-,29-,30+,34-/m1/s1
InChIKeyIQNFBGHLIVBNOU-QSGBVPJFSA-J
ChEBI Ontology
Outgoing Relation(s)
3-oxotetradecanoyl-CoA(4−) (CHEBI:62543) is a acyl-CoA oxoanion (CHEBI:58946)
3-oxotetradecanoyl-CoA(4−) (CHEBI:62543) is a long-chain fatty acyl-CoA(4−) (CHEBI:83139)
3-oxotetradecanoyl-CoA(4−) (CHEBI:62543) is conjugate base of 3-oxotetradecanoyl-CoA (CHEBI:28726)
Incoming Relation(s)
3-oxotetradecanoyl-CoA (CHEBI:28726) is conjugate acid of 3-oxotetradecanoyl-CoA(4−) (CHEBI:62543)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxotetradecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}
Synonyms  Source
3-oxo-myristoyl-CoA(4−)SUBMITTER
3-oxomyristoyl-CoA(4−)ChEBI
UniProt Name  Source
3-oxotetradecanoyl-CoAUniProt
Manual XrefsDatabases
CPD-10284MetaCyc