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CHEBI:85443 - (3E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA

ChEBI IDCHEBI:85443
ChEBI Name(3E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA
Stars
ASCII Name(3E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA
DefinitionA trans-3-enoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid.
Last Modified15 April 2015
SubmitterSteve
DownloadsMolfile
FormulaC43H66N7O17P3S
Net Charge0
Average Mass1078.022
Monoisotopic Mass1077.34487
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/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/C43H66N7O17P3S/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/h5-6,8-9,11-12,14-15,17-18,21-22,30-32,36-38,42,53-54H,4,7,10,13,16,19-20,23-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b6-5-,9-8-,12-11-,15-14-,18-17-,22-21+/t32-,36-,37-,38+,42-/m1/s1
InChIKeySMXVAIMPVOMQLT-OBGVZRINSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
(3E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA (CHEBI:85443) is a trans-3-enoyl-CoA (CHEBI:27700)
(3E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA (CHEBI:85443) is a long-chain fatty acyl-CoA (CHEBI:33184)
(3E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA (CHEBI:85443) is conjugate acid of (3E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA(4−) (CHEBI:84791)
Incoming Relation(s)
(3E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA(4−) (CHEBI:84791) is conjugate base of (3E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA (CHEBI:85443)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3E,7Z,10Z,13Z,16Z,19Z)-docosa-3,7,10,13,16,19-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonym  Source
(3E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-coenzyme AChEBI