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CHEBI:77559 - (2E,4Z,7Z,10Z,13Z,16Z,19Z)-docosaheptaenoyl-CoA(4−)

ChEBI IDCHEBI:77559
ChEBI Name(2E,4Z,7Z,10Z,13Z,16Z,19Z)-docosaheptaenoyl-CoA(4−)
Stars
ASCII Name(2E,4Z,7Z,10Z,13Z,16Z,19Z)-docosaheptaenoyl-CoA(4-)
DefinitionA 2,3-trans-enoyl CoA(4−) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,4Z,7Z,10Z,13Z,16Z,19Z)-docosaheptaenoyl-CoA; major species at pH 7.3.
Last Modified18 April 2014
SubmitterAnneNiknejad
DownloadsMolfile
FormulaC43H60N7O17P3S
Net Charge-4
Average Mass1071.974
Monoisotopic Mass1071.30012
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\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/C43H64N7O17P3S/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/h5-6,8-9,11-12,14-15,17-18,20-23,30-32,36-38,42,53-54H,4,7,10,13,16,19,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,23-22+/t32-,36-,37-,38+,42-/m1/s1
InChIKeyHTSMCTDWAPSBNO-CWGSFJFBSA-J
ChEBI Ontology
Outgoing Relation(s)
(2E,4Z,7Z,10Z,13Z,16Z,19Z)-docosaheptaenoyl-CoA(4−) (CHEBI:77559) is a 2,3-trans-enoyl CoA(4−) (CHEBI:58856)
(2E,4Z,7Z,10Z,13Z,16Z,19Z)-docosaheptaenoyl-CoA(4−) (CHEBI:77559) is conjugate base of (2E,4Z,7Z,10Z,13Z,16Z,19Z)-docosaheptaenoyl-coenzyme A (CHEBI:78194)
Incoming Relation(s)
(2E,4Z,7Z,10Z,13Z,16Z,19Z)-docosaheptaenoyl-coenzyme A (CHEBI:78194) is conjugate acid of (2E,4Z,7Z,10Z,13Z,16Z,19Z)-docosaheptaenoyl-CoA(4−) (CHEBI:77559)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,4Z,7Z,10Z,13Z,16Z,19Z)-docosa-2,4,7,10,13,16,19-heptaenoyl]sulfanyl}ethyl)amino]-3-hydroxy-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}
Synonym  Source
(2E,4Z,7Z,10Z,13Z,16Z,19Z)-docosaheptaenoyl-coenzyme A(4−)ChEBI
UniProt Name  Source
(2E,4Z,7Z,10Z,13Z,16Z,19Z)-docosaheptaenoyl-CoAUniProt
Citations