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CHEBI:76476 - (2E,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA(4−)

ChEBI IDCHEBI:76476
ChEBI Name(2E,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA(4−)
Stars
ASCII Name(2E,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA(4-)
DefinitionA 2,3-trans-enoyl CoA(4−) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA; major species at pH 7.3.
Last Modified11 December 2013
Submitterlaimo
DownloadsMolfile
FormulaC55H86N7O17P3S
Net Charge-4
Average Mass1242.314
Monoisotopic Mass1241.50357
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC/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/C55H90N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,34-35,42-44,48-50,54,65-66H,4,7,10,13,16,19-33,36-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,35-34+/t44-,48-,49-,50+,54-/m1/s1
InChIKeyNPZZFOOSWPVLIC-AJNZEXSOSA-J
ChEBI Ontology
Outgoing Relation(s)
(2E,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA(4−) (CHEBI:76476) is a 2,3-trans-enoyl CoA(4−) (CHEBI:58856)
(2E,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA(4−) (CHEBI:76476) is conjugate base of (2E,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA (CHEBI:76664)
Incoming Relation(s)
(2E,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA (CHEBI:76664) is conjugate acid of (2E,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA(4−) (CHEBI:76476)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-2,19,22,25,28,31-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}
Synonyms  Source
2trans,19cis,22cis,25cis,28cis,31cis-tetratriacontahexaenoyl-CoA(4−)SUBMITTER
(2E,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-coenzyme A(4−)ChEBI
UniProt Name  Source
(2E,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoAUniProt