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CHEBI:74313 - (12Z,15Z,18Z,21Z,24Z,27Z)-3-oxotriacontahexaenoyl-CoA(4−)

ChEBI IDCHEBI:74313
ChEBI Name(12Z,15Z,18Z,21Z,24Z,27Z)-3-oxotriacontahexaenoyl-CoA(4−)
Stars
ASCII Name(12Z,15Z,18Z,21Z,24Z,27Z)-3-oxotriacontahexaenoyl-CoA(4-)
DefinitionA 3-oxo-fatty acyl-CoA(4−) arising from deprotonation of the phosphate and diphosphate functions of (12Z,15Z,18Z,21Z,24Z,27Z)-3-oxotriacontahexaenoyl-CoA.
Last Modified4 April 2019
Submitterlaimo
DownloadsMolfile
FormulaC51H76N7O18P3S
Net Charge-4
Average Mass1200.189
Monoisotopic Mass1199.42023
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=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/C51H80N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,20-21,37-38,40,44-46,50,62-63H,4,7,10,13,16,19,22-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t40-,44-,45-,46+,50-/m1/s1
InChIKeyBFUZZODUNWZTTG-OOTIUQQPSA-J
ChEBI Ontology
Outgoing Relation(s)
(12Z,15Z,18Z,21Z,24Z,27Z)-3-oxotriacontahexaenoyl-CoA(4−) (CHEBI:74313) is a 3-oxo-fatty acyl-CoA(4−) (CHEBI:57347)
(12Z,15Z,18Z,21Z,24Z,27Z)-3-oxotriacontahexaenoyl-CoA(4−) (CHEBI:74313) is a ultra-long-chain 3-oxoacyl-CoA(4−) (CHEBI:143516)
(12Z,15Z,18Z,21Z,24Z,27Z)-3-oxotriacontahexaenoyl-CoA(4−) (CHEBI:74313) is conjugate base of (12Z,15Z,18Z,21Z,24Z,27Z)-3-oxotriacontahexaenoyl-CoA (CHEBI:74592)
Incoming Relation(s)
(12Z,15Z,18Z,21Z,24Z,27Z)-3-oxotriacontahexaenoyl-CoA (CHEBI:74592) is conjugate acid of (12Z,15Z,18Z,21Z,24Z,27Z)-3-oxotriacontahexaenoyl-CoA(4−) (CHEBI:74313)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(12Z,15Z,18Z,21Z,24Z,27Z)-3-oxotriconta-12,15,18,21,24,27-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}
Synonyms  Source
3-oxo-(12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA(4−)SUBMITTER
3-keto-(12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA(4−)SUBMITTER
3-oxo-all-cis-(ω-3)-triacontahexaenoyl-CoA(4−)SUBMITTER
(12Z,15Z,18Z,21Z,24Z,27Z)-3-oxotriacontahexaenoyl-coenzyme A(4−)ChEBI
3-oxo-C30:6(ω-3)-CoA(4−)ChEBI
(12Z,15Z,18Z,21Z,24Z,27Z)-3-ketotriacontahexaenoyl-coenzyme A(4−)ChEBI
UniProt Name  Source
3-oxo-(12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoAUniProt