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CHEBI:74070 - (13Z)-3-oxodocosenoyl-CoA(4−)

ChEBI IDCHEBI:74070
ChEBI Name(13Z)-3-oxodocosenoyl-CoA(4−)
Stars
ASCII Name(13Z)-3-oxodocosenoyl-CoA(4-)
DefinitionAn acyl-CoA(4−) arising from deprotonation of the phosphate and diphosphate functions of (13Z)-3-oxodocosenoyl-CoA.
Last Modified26 November 2024
Submitterlaimo
DownloadsMolfile
FormulaC43H70N7O18P3S
Net Charge-4
Average Mass1098.053
Monoisotopic Mass1097.37328
SMILESCCCCCCCC/C=C\CCCCCCCCCC(=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/C43H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h11-12,29-30,32,36-38,42,54-55H,4-10,13-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/b12-11-/t32-,36-,37-,38+,42-/m1/s1
InChIKeyTWKFVJBYYSLPHE-SPZFTOIUSA-J
ChEBI Ontology
Outgoing Relation(s)
(13Z)-3-oxodocosenoyl-CoA(4−) (CHEBI:74070) is a 11,12-saturated fatty acyl-CoA(4−) (CHEBI:84948)
(13Z)-3-oxodocosenoyl-CoA(4−) (CHEBI:74070) is a 3-oxo-fatty acyl-CoA(4−) (CHEBI:57347)
(13Z)-3-oxodocosenoyl-CoA(4−) (CHEBI:74070) is conjugate base of (13Z)-3-oxodocosenoyl-CoA (CHEBI:74127)
Incoming Relation(s)
(13Z)-3-oxodocosenoyl-CoA (CHEBI:74127) is conjugate acid of (13Z)-3-oxodocosenoyl-CoA(4−) (CHEBI:74070)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(13Z)-3-oxodocos-13-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}
Synonyms  Source
3-oxo-13Z-docosenoyl-coenzyme A(4−)SUBMITTER
3-keto-13Z-docosenoyl-CoA(4−)SUBMITTER
3-oxo-13cis-docosenoyl-CoA(4−)SUBMITTER
3-oxo-C22:1(n-9)-CoA(4−)SUBMITTER
(13Z)-3-ketodocosenoyl-coenzyme A(4−)ChEBI
(13Z)-3-oxodocosenoyl-coenzyme A(4−)ChEBI
UniProt Name  Source
3-oxo-(13Z)-docosenoyl-CoAUniProt