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CHEBI:37439 - 3-isopropenylpimeloyl-CoA

ChEBI IDCHEBI:37439
ChEBI Name3-isopropenylpimeloyl-CoA
Stars
DefinitionAn acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-isopropenylpimelic acid.
Secondary ChEBI IDsCHEBI:20091, CHEBI:29481
Last Modified28 July 2014
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC31H50N7O19P3S
Net Charge0
Average Mass949.760
Monoisotopic Mass949.20950
SMILESC=C(C)C(CCCC(=O)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
InChIInChI=1S/C31H50N7O19P3S/c1-17(2)18(6-5-7-21(40)41)12-22(42)61-11-10-33-20(39)8-9-34-29(45)26(44)31(3,4)14-54-60(51,52)57-59(49,50)53-13-19-25(56-58(46,47)48)24(43)30(55-19)38-16-37-23-27(32)35-15-36-28(23)38/h15-16,18-19,24-26,30,43-44H,1,5-14H2,2-4H3,(H,33,39)(H,34,45)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t18?,19-,24-,25-,26+,30-/m1/s1
InChIKeyIUBHAICAISWSAN-IHEBCORQSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
3-isopropenylpimeloyl-CoA (CHEBI:37439) has functional parent coenzyme A (CHEBI:15346)
3-isopropenylpimeloyl-CoA (CHEBI:37439) is a acyl-CoA (CHEBI:17984)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[3-(prop-1-en-2-yl)heptanoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}
Synonyms  Source
3-Isopropenylpimelyl-CoAKEGG COMPOUND
3-Isopropenylpimelyl-CoAUM-BBD
3-Isopropenylpimelyl-coenzyme AChEBI
3-isopropenylpimeloyl-coenzyme AChEBI
Manual XrefsDatabases
c0686UM-BBD
C11936KEGG COMPOUND