CHEBI:139151 - ADP-5-ethyl-4-methylthiazole-2-carboxylate(3−)

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ChEBI Name ADP-5-ethyl-4-methylthiazole-2-carboxylate(3−)
ChEBI ID CHEBI:139151
ChEBI ASCII Name ADP-5-ethyl-4-methylthiazole-2-carboxylate(3-)
Definition A organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate groups of ADP-5-ethyl-4-methylthiazole-2-carboxylic acid; major species at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Kristian Axelsen
Supplier Information No supplier information found for this compound.
Download Molfile XML SDF
Formula C17H19N6O12P2S
Net Charge -3
Average Mass 593.380
Monoisotopic Mass 593.02734
InChI InChI=1S/C17H22N6O12P2S/c1-7-9(38-15(22-7)17(26)27)2-3-32-36(28,29)35-37(30,31)33-4-8-11(24)12(25)16(34-8)23-6-21-10-13(18)19-5-20-14(10)23/h5-6,8,11-12,16,24-25H,2-4H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H2,18,19,20)/p-3/t8-,11-,12-,16-/m1/s1
InChIKey VGXBGQACJQRWLV-LKGUXBDMSA-K
SMILES C1(=NC(=C(S1)CCOP(OP(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC=4C3=NC=NC4N)O)O)(=O)[O-])(=O)[O-])C)C([O-])=O
ChEBI Ontology
Outgoing ADP-5-ethyl-4-methylthiazole-2-carboxylate(3−) (CHEBI:139151) has functional parent ADP(3−) (CHEBI:456216)
ADP-5-ethyl-4-methylthiazole-2-carboxylate(3−) (CHEBI:139151) is a monocarboxylic acid anion (CHEBI:35757)
ADP-5-ethyl-4-methylthiazole-2-carboxylate(3−) (CHEBI:139151) is a organophosphate oxoanion (CHEBI:58945)
ADP-5-ethyl-4-methylthiazole-2-carboxylate(3−) (CHEBI:139151) is conjugate base of ADP-5-ethyl-4-methylthiazole-2-carboxylic acid (CHEBI:134399)
Incoming ADP-5-ethyl-4-methylthiazole-2-carboxylic acid (CHEBI:134399) is conjugate acid of ADP-5-ethyl-4-methylthiazole-2-carboxylate(3−) (CHEBI:139151)
Synonym Source
ADP-5-ethyl-4-methylthiazole-2-carboxylate UniProt
Manual Xref Database
CPDQT-400 MetaCyc
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Citations
Last Modified
29 January 2018