EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:76474 - (2E,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA(4−)

ChEBI IDCHEBI:76474
ChEBI Name(2E,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA(4−)
Stars
ASCII Name(2E,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA(4-)
DefinitionA 2,3-trans-enoyl CoA(4−) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA; major species at pH 7.3.
Last Modified11 December 2013
Submitterlaimo
DownloadsMolfile
FormulaC53H82N7O17P3S
Net Charge-4
Average Mass1214.260
Monoisotopic Mass1213.47227
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC/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/C53H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,32-33,40-42,46-48,52,63-64H,4,7,10,13,16,19-31,34-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,33-32+/t42-,46-,47-,48+,52-/m1/s1
InChIKeyNROCEZUQNQCDIT-HAZLEPNUSA-J
ChEBI Ontology
Outgoing Relation(s)
(2E,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA(4−) (CHEBI:76474) is a 2,3-trans-enoyl CoA(4−) (CHEBI:58856)
(2E,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA(4−) (CHEBI:76474) is conjugate base of (2E,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA (CHEBI:76658)
Incoming Relation(s)
(2E,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA (CHEBI:76658) is conjugate acid of (2E,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA(4−) (CHEBI:76474)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,17Z,20Z,23Z,26Z,29Z)-dotriaconta-2,17,20,23,26,29-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
Synonyms  Source
2trans,17cis,20cis,23cis,26cis,29cis-dotriacontahexaenoyl-CoA(4−)SUBMITTER
(2E,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-coenzyme A(4−)ChEBI
UniProt Name  Source
(2E,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoAUniProt