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CHEBI:76680 - (2E,12Z,15Z,18Z,21Z,24Z,27Z)-triacontaheptaenoyl-CoA

ChEBI IDCHEBI:76680
ChEBI Name(2E,12Z,15Z,18Z,21Z,24Z,27Z)-triacontaheptaenoyl-CoA
Stars
ASCII Name(2E,12Z,15Z,18Z,21Z,24Z,27Z)-triacontaheptaenoyl-CoA
DefinitionAn unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,12Z,15Z,18Z,21Z,24Z,27Z)-triacontaheptaenoic acid.
Last Modified5 February 2019
SubmitterSteve
DownloadsMolfile
FormulaC51H80N7O17P3S
Net Charge0
Average Mass1188.222
Monoisotopic Mass1187.45442
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC/C=C/C(=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/C51H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,20-21,30-31,38-40,44-46,50,61-62H,4,7,10,13,16,19,22-29,32-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,31-30+/t40-,44-,45-,46+,50-/m1/s1
InChIKeyNCGGYQPDQZXXHV-HFIYAFHYSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
(2E,12Z,15Z,18Z,21Z,24Z,27Z)-triacontaheptaenoyl-CoA (CHEBI:76680) is a ultra-long-chain fatty acyl-CoA (CHEBI:143017)
(2E,12Z,15Z,18Z,21Z,24Z,27Z)-triacontaheptaenoyl-CoA (CHEBI:76680) is a unsaturated fatty acyl-CoA (CHEBI:51006)
(2E,12Z,15Z,18Z,21Z,24Z,27Z)-triacontaheptaenoyl-CoA (CHEBI:76680) is conjugate acid of (2E,12Z,15Z,18Z,21Z,24Z,27Z)-triacontaheptaenoyl-CoA(4−) (CHEBI:76497)
Incoming Relation(s)
(2E,12Z,15Z,18Z,21Z,24Z,27Z)-triacontaheptaenoyl-CoA(4−) (CHEBI:76497) is conjugate base of (2E,12Z,15Z,18Z,21Z,24Z,27Z)-triacontaheptaenoyl-CoA (CHEBI:76680)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-2,12,15,18,21,24,27-heptaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonym  Source
(2E,12Z,15Z,18Z,21Z,24Z,27Z)-triacontaheptaenoyl-coenzyme AChEBI