CHEBI:156076 - 2-(methylsulfanyl)acetyl-CoA(4−)

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ChEBI Name 2-(methylsulfanyl)acetyl-CoA(4−)
ChEBI ID CHEBI:156076
ChEBI ASCII Name 2-(methylsulfanyl)acetyl-CoA(4-)
Definition An acyl-CoA(4−) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 2-(methylsulfanyl)acetyl-CoA; major species at pH 7.3.
Stars This entity has been manually annotated by a third party.
Submitter Anne Morgat
Supplier Information No supplier information found for this compound.
Download Molfile XML SDF
Formula C24H36N7O17P3S2
Net Charge -4
Average Mass 851.630
Monoisotopic Mass 851.08439
InChI InChI=1S/C24H40N7O17P3S2/c1-24(2,19(35)22(36)27-5-4-14(32)26-6-7-53-15(33)9-52-3)10-45-51(42,43)48-50(40,41)44-8-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-4/t13-,17-,18-,19+,23-/m1/s1
InChIKey IWLBMPJBKLWIQI-IEXPHMLFSA-J
SMILES [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(CSC)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
ChEBI Ontology
Outgoing 2-(methylsulfanyl)acetyl-CoA(4−) (CHEBI:156076) is a acyl-CoA(4−) (CHEBI:58342)
Synonym Source
2-(methylsulfanyl)acetyl-CoA UniProt