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CHEBI:15457 - citramalyl-CoA

ChEBI IDCHEBI:15457
ChEBI Namecitramalyl-CoA
Stars
DefinitionAn acyl-CoA having citramalyl as the S-acyl group.
Secondary ChEBI IDsCHEBI:3726, CHEBI:13998, CHEBI:15458, CHEBI:23320
Last Modified3 August 2014
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC26H42N7O20P3S
Net Charge0
Average Mass897.640
Monoisotopic Mass897.14182
SMILESCC(O)(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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(=O)O
InChIInChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t13-,17-,18-,19+,23-,26?/m1/s1
InChIKeyXYGOWHUIVNMEIA-NOUMMWROSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
citramalyl-CoA (CHEBI:15457) has functional parent coenzyme A (CHEBI:15346)
citramalyl-CoA (CHEBI:15457) is a 3-hydroxy fatty acyl-CoA (CHEBI:20060)
citramalyl-CoA (CHEBI:15457) is conjugate acid of citramalyl-CoA(5−) (CHEBI:57320)
Incoming Relation(s)
(3R)-citramalyl-CoA (CHEBI:75860) is a citramalyl-CoA (CHEBI:15457)
(3S)-citramalyl-CoA (CHEBI:36882) is a citramalyl-CoA (CHEBI:15457)
citramalyl-CoA(5−) (CHEBI:57320) is conjugate base of citramalyl-CoA (CHEBI:15457)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxy-3-hydroxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonym  Source
Citramalyl-CoAKEGG COMPOUND
Manual XrefsDatabases
C00904KEGG COMPOUND