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CHEBI:137700 - 3-carboxy-3-hydroxypropanoyl-CoA

ChEBI IDCHEBI:137700
ChEBI Name3-carboxy-3-hydroxypropanoyl-CoA
Stars
DefinitionA 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 3-carboxy group of 3-carboxy-3-hydroxypropanoic acid.
Last Modified7 July 2017
SubmitterSteve
DownloadsMolfile
FormulaC25H40N7O20P3S
Net Charge0
Average Mass883.613
Monoisotopic Mass883.12617
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)/t12?,13-,17-,18-,19+,23-/m1/s1
InChIKeyHJQWLHMLMCDAEL-ZZOHBYBWSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
3-carboxy-3-hydroxypropanoyl-CoA (CHEBI:137700) has functional parent malic acid (CHEBI:6650)
3-carboxy-3-hydroxypropanoyl-CoA (CHEBI:137700) is a 3-hydroxyacyl-CoA (CHEBI:65260)
3-carboxy-3-hydroxypropanoyl-CoA (CHEBI:137700) is a ω-carboxyacyl-CoA (CHEBI:37555)
3-carboxy-3-hydroxypropanoyl-CoA (CHEBI:137700) is conjugate acid of 3-carboxy-3-hydroxypropanoyl-CoA(5−) (CHEBI:136881)
Incoming Relation(s)
3-carboxy-3-hydroxypropanoyl-CoA(5−) (CHEBI:136881) is conjugate base of 3-carboxy-3-hydroxypropanoyl-CoA (CHEBI:137700)
Synonyms  Source
3-malyl-CoAChEBI
malyl-CoAChEBI
Malyl-coenzyme AChemIDplus
Manual XrefsDatabases
CPD-15846MetaCyc
Registry NumbersSources
CAS:2043-93-8ChemIDplus