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CHEBI:76422 - (3R,13Z,16Z,19Z,22Z)-3-hydroxyoctacosatetraenoyl-CoA(4−)

ChEBI IDCHEBI:76422
ChEBI Name(3R,13Z,16Z,19Z,22Z)-3-hydroxyoctacosatetraenoyl-CoA(4−)
Stars
ASCII Name(3R,13Z,16Z,19Z,22Z)-3-hydroxyoctacosatetraenoyl-CoA(4-)
DefinitionA 3-hydroxy fatty acyl-CoA(4−) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,13Z,16Z,19Z,22Z)-3-hydroxyoctacosatetraenoyl-CoA; major species at pH 7.3.
Last Modified31 March 2015
Submitterlaimo
DownloadsMolfile
FormulaC49H78N7O18P3S
Net Charge-4
Average Mass1178.183
Monoisotopic Mass1177.43588
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC[C@@H](O)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/C49H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h8-9,11-12,14-15,17-18,35-38,42-44,48,57,60-61H,4-7,10,13,16,19-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/p-4/b9-8-,12-11-,15-14-,18-17-/t37-,38-,42-,43-,44+,48-/m1/s1
InChIKeyDJFYUJGCXYXLHR-USTMILFWSA-J
ChEBI Ontology
Outgoing Relation(s)
(3R,13Z,16Z,19Z,22Z)-3-hydroxyoctacosatetraenoyl-CoA(4−) (CHEBI:76422) is a (R)-3-hydroxyacyl-CoA(4−) (CHEBI:57319)
(3R,13Z,16Z,19Z,22Z)-3-hydroxyoctacosatetraenoyl-CoA(4−) (CHEBI:76422) is a 11,12-saturated fatty acyl-CoA(4−) (CHEBI:84948)
(3R,13Z,16Z,19Z,22Z)-3-hydroxyoctacosatetraenoyl-CoA(4−) (CHEBI:76422) is a 3-hydroxy fatty acyl-CoA(4−) (CHEBI:65102)
(3R,13Z,16Z,19Z,22Z)-3-hydroxyoctacosatetraenoyl-CoA(4−) (CHEBI:76422) is conjugate base of (3R,13Z,16Z,19Z,22Z)-3-hydroxyoctacosatetraenoyl-CoA (CHEBI:76553)
Incoming Relation(s)
(3R,13Z,16Z,19Z,22Z)-3-hydroxyoctacosatetraenoyl-CoA (CHEBI:76553) is conjugate acid of (3R,13Z,16Z,19Z,22Z)-3-hydroxyoctacosatetraenoyl-CoA(4−) (CHEBI:76422)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,13Z,16Z,19Z,22Z)-3-hydroxyoctacosa-13,16,19,22-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}
Synonyms  Source
(R)-3-OH-C28:4(ω-6)-CoA(4−)SUBMITTER
D-3-hydroxy-(13Z,16Z,19Z,22Z)-octacosatetraenoyl-CoA(4−)SUBMITTER
(3R,13Z,16Z,19Z,22Z)-3-hydroxyoctacosatetraenoyl-coenzyme A(4−)ChEBI
(R)-3-hydroxy-(13Z,16Z,19Z,22Z)-octacosatetraenoyl-CoA(4−)ChEBI
(R)-3-hydroxy-(13Z,16Z,19Z,22Z)-octacosatetraenoyl-coenzyme A(4−)ChEBI
UniProt Name  Source
(3R)-hydroxy-(13Z,16Z,19Z,22Z)-octacosatetraenoyl-CoAUniProt