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

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ChEBI Name trans-oct-2-enoyl-CoA(4−)
ChEBI ID CHEBI:62242
ChEBI ASCII Name trans-oct-2-enoyl-CoA(4-)
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Anne Morgat
Supplier Information
Download Molfile XML SDF
Formula C29H44N7O17P3S
Net Charge -4
Average Mass 887.68300
Monoisotopic Mass 887.173
InChI InChI=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
InChIKey CPSDNAXXKWVYIY-NTLMCJQISA-J
SMILES CCCCC\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]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
ChEBI Ontology
Outgoing 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 trans-oct-2-enoyl-CoA (CHEBI:27537) is conjugate acid of trans-oct-2-enoyl-CoA(4−) (CHEBI:62242)
Synonyms Sources
(2E)-octenoyl-CoA UniProt
(2E)-octenoyl-CoA(4−) SUBMITTER
(2E)-octenoyl-coenzyme A(4−) ChEBI
trans-2,3-didehydroacyl-CoA (C8)(4−) SUBMITTER
trans-2-octenoyl-coenzyme A(4−) SUBMITTER
trans-oct-2-enoyl-coenzyme A(4−) ChEBI
Manual Xref Database
CPD0-2108 MetaCyc
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Last Modified
10 March 2017
Submitter Remark
2011-05-28 09:30:37.0 Anne Morgat Please, check the name - this one is not correct