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CHEBI:62242 - trans-oct-2-enoyl-CoA(4−)

ChEBI IDCHEBI:62242
ChEBI Nametrans-oct-2-enoyl-CoA(4−)
Stars
ASCII Nametrans-oct-2-enoyl-CoA(4-)
DefinitionA trans-2,3-didehydroacyl-CoA(4−) arising from deprotonation of the phosphate and diphosphate OH groups of trans-oct-2-enoyl-CoA; major species at pH 7.3.
Last Modified10 March 2017
SubmitterAnne Morgat
DownloadsMolfile
FormulaC29H44N7O17P3S
Net Charge-4
Average Mass887.692
Monoisotopic Mass887.17492
SMILESCCCCC/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/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h8-9,16-18,22-24,28,39-40H,4-7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/b9-8+/t18-,22-,23-,24+,28-/m1/s1
InChIKeyCPSDNAXXKWVYIY-NTLMCJQISA-J
ChEBI Ontology
Outgoing Relation(s)
trans-oct-2-enoyl-CoA(4−) (CHEBI:62242) is a 2,3-trans-enoyl CoA(4−) (CHEBI:58856)
trans-oct-2-enoyl-CoA(4−) (CHEBI:62242) is a 4-saturated trans-2-enoyl-CoA(4−) (CHEBI:85097)
trans-oct-2-enoyl-CoA(4−) (CHEBI:62242) is a medium-chain fatty acyl-CoA(4−) (CHEBI:90546)
trans-oct-2-enoyl-CoA(4−) (CHEBI:62242) is conjugate base of trans-oct-2-enoyl-CoA (CHEBI:27537)
Incoming Relation(s)
trans-oct-2-enoyl-CoA (CHEBI:27537) is conjugate acid of trans-oct-2-enoyl-CoA(4−) (CHEBI:62242)
Synonyms  Source
(2E)-octenoyl-CoA(4−)SUBMITTER
trans-2-octenoyl-coenzyme A(4−)SUBMITTER
trans-2,3-didehydroacyl-CoA (C8)(4−)SUBMITTER
trans-oct-2-enoyl-coenzyme A(4−)ChEBI
(2E)-octenoyl-coenzyme A(4−)ChEBI
UniProt Name  Source
(2E)-octenoyl-CoAUniProt
Manual XrefsDatabases
CPD0-2108MetaCyc