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CHEBI:85529 - 3-hydroxy-3-(methylthio)propanoyl-CoA

ChEBI IDCHEBI:85529
ChEBI Name3-hydroxy-3-(methylthio)propanoyl-CoA
Stars
DefinitionAn acyl-CoA thioester that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxy-3-(methylthio)propanoic acid.
Last Modified22 April 2015
SubmitterSteve
DownloadsMolfile
FormulaC25H42N7O18P3S2
Net Charge0
Average Mass885.698
Monoisotopic Mass885.12406
SMILESCSC(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/C25H42N7O18P3S2/c1-25(2,20(37)23(38)28-5-4-14(33)27-6-7-55-16(35)8-15(34)54-3)10-47-53(44,45)50-52(42,43)46-9-13-19(49-51(39,40)41)18(36)24(48-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,15,18-20,24,34,36-37H,4-10H2,1-3H3,(H,27,33)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,15?,18-,19-,20+,24-/m1/s1
InChIKeyAQFMEWZPKSMDQK-HRPHHVHRSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
3-hydroxy-3-(methylthio)propanoyl-CoA (CHEBI:85529) is a acyl-CoA (CHEBI:17984)
3-hydroxy-3-(methylthio)propanoyl-CoA (CHEBI:85529) is conjugate acid of 3-hydroxy-3-(methylthio)propanoyl-CoA(4−) (CHEBI:84995)
Incoming Relation(s)
3-hydroxy-3-(methylthio)propanoyl-CoA(4−) (CHEBI:84995) is conjugate base of 3-hydroxy-3-(methylthio)propanoyl-CoA (CHEBI:85529)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-hydroxy-3-(methylthio)propanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonym  Source
3-hydroxy-3-(methylthio)propanoyl-coenzyme AChEBI
Manual XrefsDatabases
CPD-17245MetaCyc