EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:76391 - (2E,13Z)-docosadienoyl-CoA(4−)

ChEBI IDCHEBI:76391
ChEBI Name(2E,13Z)-docosadienoyl-CoA(4−)
Stars
ASCII Name(2E,13Z)-docosadienoyl-CoA(4-)
DefinitionA 2,3-trans-enoyl CoA(4−) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,13Z)-docosadienoyl-CoA; major species at pH 7.3.
Last Modified27 July 2021
Submitterlaimo
DownloadsMolfile
FormulaC43H70N7O17P3S
Net Charge-4
Average Mass1082.054
Monoisotopic Mass1081.37837
SMILESCCCCCCCC/C=C\CCCCCCCCC/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/C43H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h11-12,22-23,30-32,36-38,42,53-54H,4-10,13-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/b12-11-,23-22+/t32-,36-,37-,38+,42-/m1/s1
InChIKeyUYOUIGJQABBRNN-IGGPOGQHSA-J
ChEBI Ontology
Outgoing Relation(s)
(2E,13Z)-docosadienoyl-CoA(4−) (CHEBI:76391) is a 2,3-trans-enoyl CoA(4−) (CHEBI:58856)
(2E,13Z)-docosadienoyl-CoA(4−) (CHEBI:76391) is a long-chain fatty acyl-CoA(4−) (CHEBI:83139)
(2E,13Z)-docosadienoyl-CoA(4−) (CHEBI:76391) is conjugate base of (2E,13Z)-docosadienoyl-CoA (CHEBI:76520)
Incoming Relation(s)
(2E,13Z)-docosadienoyl-CoA (CHEBI:76520) is conjugate acid of (2E,13Z)-docosadienoyl-CoA(4−) (CHEBI:76391)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,13Z)-docosa-2,13-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}
Synonyms  Source
2-trans,13-cis-docosadienoyl-CoA(4−)SUBMITTER
(2E,13Z)-docosadienoyl-coenzyme A(4−)ChEBI
UniProt Name  Source
(2E,13Z)-docosadienoyl-CoAUniProt