EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:136881 - 3-carboxy-3-hydroxypropanoyl-CoA(5−)

ChEBI IDCHEBI:136881
ChEBI Name3-carboxy-3-hydroxypropanoyl-CoA(5−)
Stars
ASCII Name3-carboxy-3-hydroxypropanoyl-CoA(5-)
DefinitionAn ω-carboxyacyl-CoA(5−) obtained by deprotonation of the phosphate, diphosphate and carboxy groups of any 3-carboxy-3-hydroxypropanoyl-CoA; major species at pH 7.3.
Last Modified26 February 2024
Submitterlaimo
DownloadsMolfile
FormulaC25H35N7O20P3S
Net Charge-5
Average Mass878.573
Monoisotopic Mass878.08979
SMILESCC(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-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)C(=O)[O-]
InChIInChI=1S/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/p-5/t12?,13-,17-,18-,19+,23-/m1/s1
InChIKeyHJQWLHMLMCDAEL-ZZOHBYBWSA-I
ChEBI Ontology
Outgoing Relation(s)
3-carboxy-3-hydroxypropanoyl-CoA(5−) (CHEBI:136881) is a monocarboxylic acid anion (CHEBI:35757)
3-carboxy-3-hydroxypropanoyl-CoA(5−) (CHEBI:136881) is a ω-carboxy-(fatty acyl)-CoA(5−) (CHEBI:177898)
3-carboxy-3-hydroxypropanoyl-CoA(5−) (CHEBI:136881) is conjugate base of 3-carboxy-3-hydroxypropanoyl-CoA (CHEBI:137700)
Incoming Relation(s)
(3R)-3-carboxy-3-hydroxypropanoyl-CoA(5−) (CHEBI:77427) is a 3-carboxy-3-hydroxypropanoyl-CoA(5−) (CHEBI:136881)
(3S)-3-carboxy-3-hydroxypropanoyl-CoA(5−) (CHEBI:57317) is a 3-carboxy-3-hydroxypropanoyl-CoA(5−) (CHEBI:136881)
3-carboxy-3-hydroxypropanoyl-CoA (CHEBI:137700) is conjugate acid of 3-carboxy-3-hydroxypropanoyl-CoA(5−) (CHEBI:136881)
Synonyms  Source
malyl-CoA(5−)SUBMITTER
3-malyl-CoA(5−)ChEBI
UniProt Name  Source
3-carboxy-3-hydroxypropanoyl-CoAUniProt
Manual XrefsDatabases
CPD-15846MetaCyc