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CHEBI:74230 - (13Z,16Z,19Z,22Z,25Z)-3-oxooctacosapentaenoyl-CoA(4−)

Default Structure
ChEBI IDCHEBI:74230
ChEBI Name(13Z,16Z,19Z,22Z,25Z)-3-oxooctacosapentaenoyl-CoA(4−)
Stars
ASCII Name(13Z,16Z,19Z,22Z,25Z)-3-oxooctacosapentaenoyl-CoA(4-)
DefinitionA 3-oxo-fatty acyl-CoA(4−) arising from deprotonation of the phosphate and diphosphate functions of (13Z,16Z,19Z,22Z,25Z)-3-oxooctacosapentaenoyl-CoA.
Last Modified4 April 2019
Submitterlaimo
DownloadsMolfile
FormulaC49H74N7O18P3S
Net Charge-4
Average Mass1174.151
Monoisotopic Mass1173.40458
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/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/C49H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,35-36,38,42-44,48,60-61H,4,7,10,13,16,19-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t38-,42-,43-,44+,48-/m1/s1
InChIKeyKBXFXYVDMGJPST-BNZYNTMKSA-J
ChEBI Ontology
Outgoing Relation(s)
(13Z,16Z,19Z,22Z,25Z)-3-oxooctacosapentaenoyl-CoA(4−) (CHEBI:74230) is a 11,12-saturated fatty acyl-CoA(4−) (CHEBI:84948)
(13Z,16Z,19Z,22Z,25Z)-3-oxooctacosapentaenoyl-CoA(4−) (CHEBI:74230) is a 3-oxo-fatty acyl-CoA(4−) (CHEBI:57347)
(13Z,16Z,19Z,22Z,25Z)-3-oxooctacosapentaenoyl-CoA(4−) (CHEBI:74230) is a ultra-long-chain 3-oxoacyl-CoA(4−) (CHEBI:143516)
(13Z,16Z,19Z,22Z,25Z)-3-oxooctacosapentaenoyl-CoA(4−) (CHEBI:74230) is conjugate base of (13Z,16Z,19Z,22Z,25Z)-3-oxooctacosapentaenoyl-CoA (CHEBI:74360)
Incoming Relation(s)
(13Z,16Z,19Z,22Z,25Z)-3-oxooctacosapentaenoyl-CoA (CHEBI:74360) is conjugate acid of (13Z,16Z,19Z,22Z,25Z)-3-oxooctacosapentaenoyl-CoA(4−) (CHEBI:74230)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(13Z,16Z,19Z,22Z,21Z)-3-oxooctacosa-13,16,19,22,25-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
Synonyms  Source
13cis,16cis,19cis,22cis,25cis-3-oxooctacosapentaenoyl-CoA(4−)SUBMITTER
(13Z,16Z,19Z,22Z,25Z)-3-ketooctacosapentaenoyl-CoA(4−)ChEBI
(13Z,16Z,19Z,22Z,25Z)-3-ketooctacosapentaenoyl-coenzyme A(4−)ChEBI
(13Z,16Z,19Z,22Z,25Z)-3-oxooctacosapentaenoyl-coenzyme A(4−)ChEBI
3-keto-C28:5(ω-3)-CoA(4−)SUBMITTER
3-oxo-C28:5(ω-3)-CoA(4−)SUBMITTER
UniProt Name  Source
3-oxo-(13Z,16Z,19Z,22Z,25Z)-octacosapentaenoyl-CoAUniProt