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CHEBI:139362 - 2-hydroxy-3-methylundecanoyl-CoA

ChEBI IDCHEBI:139362
ChEBI Name2-hydroxy-3-methylundecanoyl-CoA
Stars
DefinitionA hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxy-3-methylundecanoic acid.
Last Modified8 January 2018
SubmitterSteve
DownloadsMolfile
FormulaC33H58N7O18P3S
Net Charge0
Average Mass965.847
Monoisotopic Mass965.27719
SMILESCCCCCCCCC(C)C(O)C(=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/C33H58N7O18P3S/c1-5-6-7-8-9-10-11-20(2)24(42)32(46)62-15-14-35-22(41)12-13-36-30(45)27(44)33(3,4)17-55-61(52,53)58-60(50,51)54-16-21-26(57-59(47,48)49)25(43)31(56-21)40-19-39-23-28(34)37-18-38-29(23)40/h18-21,24-27,31,42-44H,5-17H2,1-4H3,(H,35,41)(H,36,45)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/t20?,21-,24?,25-,26-,27+,31-/m1/s1
InChIKeyAJXYXFQWXBHSBR-GISZRNOTSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
2-hydroxy-3-methylundecanoyl-CoA (CHEBI:139362) is a hydroxy fatty acyl-CoA (CHEBI:61902)
2-hydroxy-3-methylundecanoyl-CoA (CHEBI:139362) is a medium-chain fatty acyl-CoA (CHEBI:61907)
2-hydroxy-3-methylundecanoyl-CoA (CHEBI:139362) is a methyl-branched fatty acyl-CoA (CHEBI:25271)
2-hydroxy-3-methylundecanoyl-CoA (CHEBI:139362) is conjugate acid of 2-hydroxy-3-methylundecanoyl-CoA(4−) (CHEBI:138632)
Incoming Relation(s)
2-hydroxy-3-methylundecanoyl-CoA(4−) (CHEBI:138632) is conjugate base of 2-hydroxy-3-methylundecanoyl-CoA (CHEBI:139362)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxy-3-methylundecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonym  Source
2-hydroxy-3-methylundecanoyl-coenzyme AChEBI
Citations