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CHEBI:49174 - 2-hydroxy-3-methylhexadecanoyl-CoA

ChEBI IDCHEBI:49174
ChEBI Name2-hydroxy-3-methylhexadecanoyl-CoA
Stars
DefinitionThe 2-hydroxy-3-methylhexadecanoyl derivative of coenzyme A.
Last Modified23 April 2010
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC38H68N7O18P3S
Net Charge0
Average Mass1035.982
Monoisotopic Mass1035.35544
SMILESCCCCCCCCCCCCCC(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/C38H68N7O18P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-25(2)29(47)37(51)67-20-19-40-27(46)17-18-41-35(50)32(49)38(3,4)22-60-66(57,58)63-65(55,56)59-21-26-31(62-64(52,53)54)30(48)36(61-26)45-24-44-28-33(39)42-23-43-34(28)45/h23-26,29-32,36,47-49H,5-22H2,1-4H3,(H,40,46)(H,41,50)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/t25?,26-,29?,30-,31-,32+,36-/m1/s1
InChIKeyNOYKDOHWNYIPQD-MYAUCQMWSA-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-methylhexadecanoyl-CoA (CHEBI:49174) has functional parent 2-hydroxy-3-methylhexadecanoic acid (CHEBI:49175)
2-hydroxy-3-methylhexadecanoyl-CoA (CHEBI:49174) is a 2-hydroxy-3-methylacyl-CoA (CHEBI:49173)
2-hydroxy-3-methylhexadecanoyl-CoA (CHEBI:49174) is conjugate acid of 2-hydroxy-3-methylhexadecanoyl-CoA(4−) (CHEBI:58784)
Incoming Relation(s)
2-hydroxy-3-methylhexadecanoyl-CoA(4−) (CHEBI:58784) is conjugate base of 2-hydroxy-3-methylhexadecanoyl-CoA (CHEBI:49174)
IUPAC Name 
3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(2-hydroxy-3-methylhexadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)
Synonym  Source
S-(2-hydroxy-3-methylhexadecanoyl)-coenzyme AChEBI