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CHEBI:76429 - (S)-3-hydroxydodecanedioyl-CoA

Default Structure
ChEBI IDCHEBI:76429
ChEBI Name(S)-3-hydroxydodecanedioyl-CoA
Stars
ASCII Name(S)-3-hydroxydodecanedioyl-CoA
DefinitionAn (S)-3-hydroxyacyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (S)-3-hydroxydodecanedioic acid.
Last Modified26 November 2013
SubmitterSteve
DownloadsMolfile
FormulaC33H56N7O20P3S
Net Charge0
Average Mass995.829
Monoisotopic Mass995.25137
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)C[C@@H](O)CCCCCCCCC(=O)O
InChIInChI=1S/C33H56N7O20P3S/c1-33(2,28(47)31(48)36-12-11-22(42)35-13-14-64-24(45)15-20(41)9-7-5-3-4-6-8-10-23(43)44)17-57-63(54,55)60-62(52,53)56-16-21-27(59-61(49,50)51)26(46)32(58-21)40-19-39-25-29(34)37-18-38-30(25)40/h18-21,26-28,32,41,46-47H,3-17H2,1-2H3,(H,35,42)(H,36,48)(H,43,44)(H,52,53)(H,54,55)(H2,34,37,38)(H2,49,50,51)/t20-,21+,26+,27+,28-,32+/m0/s1
InChIKeyOOBIFVLIQDTVQU-IWSLRNGJSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
(S)-3-hydroxydodecanedioyl-CoA (CHEBI:76429) is a (S)-3-hydroxyacyl-CoA (CHEBI:15455)
(S)-3-hydroxydodecanedioyl-CoA (CHEBI:76429) is conjugate acid of (S)-3-hydroxydodecanedioyl-CoA(5−) (CHEBI:76342)
Incoming Relation(s)
(S)-3-hydroxydodecanedioyl-CoA(5−) (CHEBI:76342) is conjugate base of (S)-3-hydroxydodecanedioyl-CoA (CHEBI:76429)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-11-carboxy-3-hydroxyundecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonym  Source
(S)-3-hydroxydodecanedioyl-coenzyme AChEBI