CHEBI:139974 - oscr#13-CoA(4−)

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ChEBI Name oscr#13-CoA(4−)
ChEBI ID CHEBI:139974
ChEBI ASCII Name oscr#13-CoA(4-)
Definition An acyl-CoA(4−) obtained by deprotonation of the phosphate and diphosphate groups of oscr#13-CoA; major species at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Michael Witting
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Formula C35H54N7O21P3S
Net Charge -4
Average Mass 1033.826
Monoisotopic Mass 1033.23283
InChI InChI=1S/C35H58N7O21P3S/c1-20-21(43)15-22(44)34(60-20)57-13-8-6-4-5-7-9-25(46)67-14-12-37-24(45)10-11-38-32(49)29(48)35(2,3)17-59-66(55,56)63-65(53,54)58-16-23-28(62-64(50,51)52)27(47)33(61-23)42-19-41-26-30(36)39-18-40-31(26)42/h7,9,18-23,27-29,33-34,43-44,47-48H,4-6,8,10-17H2,1-3H3,(H,37,45)(H,38,49)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/p-4/b9-7+/t20-,21+,22+,23+,27+,28+,29-,33+,34+/m0/s1
InChIKey NCRMXPBHKCBSOG-VDQFIAQQSA-J
SMILES C[C@@H]1O[C@@H](OCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)[C@H](O)C[C@H]1O
ChEBI Ontology
Outgoing oscr#13-CoA(4−) (CHEBI:139974) is a acyl-CoA(4−) (CHEBI:58342)
oscr#13-CoA(4−) (CHEBI:139974) is conjugate base of oscr#13-CoA (CHEBI:139973)
Incoming oscr#13-CoA (CHEBI:139973) is conjugate acid of oscr#13-CoA(4−) (CHEBI:139974)
Synonyms Sources
(2E)-8-[(3,6-dideoxy-α-L-arabino-hexopyranosyl)oxy]oct-2-enoyl-CoA(4−) ChEBI
(2E)-8-[(3,6-dideoxy-α-L-arabino-hexopyranosyl)oxy]oct-2-enoyl-coenzyme A(4−) ChEBI
oscr#13-coenzyme A(4−) ChEBI
Last Modified
02 March 2018