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CHEBI:58784 - 2-hydroxy-3-methylhexadecanoyl-CoA(4−)

ChEBI IDCHEBI:58784
ChEBI Name2-hydroxy-3-methylhexadecanoyl-CoA(4−)
Stars
ASCII Name2-hydroxy-3-methylhexadecanoyl-CoA(4-)
DefinitionTetraanion of 2-hydroxy-3-methylhexadecanoyl-CoA arising from deprotonation of phosphate and diphosphate functions.
Last Modified28 July 2021
DownloadsMolfile
FormulaC38H64N7O18P3S
Net Charge-4
Average Mass1031.950
Monoisotopic Mass1031.32633
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)/p-4/t25?,26-,29?,30-,31-,32+,36-/m1/s1
InChIKeyNOYKDOHWNYIPQD-MYAUCQMWSA-J
ChEBI Ontology
Outgoing Relation(s)
2-hydroxy-3-methylhexadecanoyl-CoA(4−) (CHEBI:58784) is a 11,12-saturated fatty acyl-CoA(4−) (CHEBI:84948)
2-hydroxy-3-methylhexadecanoyl-CoA(4−) (CHEBI:58784) is a fatty acyl-CoA(4−) (CHEBI:77636)
2-hydroxy-3-methylhexadecanoyl-CoA(4−) (CHEBI:58784) is a long-chain fatty acyl-CoA(4−) (CHEBI:83139)
2-hydroxy-3-methylhexadecanoyl-CoA(4−) (CHEBI:58784) is conjugate base of 2-hydroxy-3-methylhexadecanoyl-CoA (CHEBI:49174)
Incoming Relation(s)
2-hydroxy-3-methylhexadecanoyl-CoA (CHEBI:49174) is conjugate acid of 2-hydroxy-3-methylhexadecanoyl-CoA(4−) (CHEBI:58784)
IUPAC Name 
3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(2-hydroxy-3-methylhexadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} diphosphate)
UniProt Name  Source
2-hydroxy-3-methylhexadecanoyl-CoAUniProt