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CHEBI:156446 - (2E)-2-methylhexenoyl-CoA(4−)

ChEBI IDCHEBI:156446
ChEBI Name(2E)-2-methylhexenoyl-CoA(4−)
Stars
ASCII Name(2E)-2-methylhexenoyl-CoA(4-)
DefinitionA (2E)-2-methylhexenoyl-CoA(4−) obtained by deprotonation of phosphate and diphosphate functions of (2E)-2-methylhexenoyl-CoA; major species at pH 7.3.
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC28H42N7O17P3S
Net Charge-4
Average Mass873.665
Monoisotopic Mass873.15927
SMILESCCC/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/C28H46N7O17P3S/c1-5-6-7-16(2)27(40)56-11-10-30-18(36)8-9-31-25(39)22(38)28(3,4)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h7,14-15,17,20-22,26,37-38H,5-6,8-13H2,1-4H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/b16-7+/t17-,20-,21-,22+,26-/m1/s1
InChIKeyMIAFVRYGHZDNEJ-PBXGJNCASA-J
ChEBI Ontology
Outgoing Relation(s)
(2E)-2-methylhexenoyl-CoA(4−) (CHEBI:156446) is a 2-methylhexenoyl-CoA(4−) (CHEBI:90157)
UniProt Name  Source
(2E)-2-methylhexenoylUniProt