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CHEBI:57351 - 4,8,12-trimethyltridecanoyl-CoA(4−)

ChEBI IDCHEBI:57351
ChEBI Name4,8,12-trimethyltridecanoyl-CoA(4−)
Stars
ASCII Name4,8,12-trimethyltridecanoyl-CoA(4-)
DefinitionA multi-methyl-branched fatty acyl-CoA(4−) arising from deprotonation of phosphate and diphosphate functions of 4,8,12-trimethyltridecanoyl-CoA.
Last Modified20 July 2015
DownloadsMolfile
FormulaC37H62N7O17P3S
Net Charge-4
Average Mass1001.924
Monoisotopic Mass1001.31577
SMILESCC(C)CCCC(C)CCCC(C)CCC(=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/C37H66N7O17P3S/c1-23(2)9-7-10-24(3)11-8-12-25(4)13-14-28(46)65-18-17-39-27(45)15-16-40-35(49)32(48)37(5,6)20-58-64(55,56)61-63(53,54)57-19-26-31(60-62(50,51)52)30(47)36(59-26)44-22-43-29-33(38)41-21-42-34(29)44/h21-26,30-32,36,47-48H,7-20H2,1-6H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/t24?,25?,26-,30-,31-,32+,36-/m1/s1
InChIKeyZYUOZFCHODHLHG-LEJRVOBCSA-J
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - DOI (10.1038/nbt.2488)
Roles Classification
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
4,8,12-trimethyltridecanoyl-CoA(4−) (CHEBI:57351) has role human metabolite (CHEBI:77746)
4,8,12-trimethyltridecanoyl-CoA(4−) (CHEBI:57351) is a multi-methyl-branched fatty acyl-CoA(4−) (CHEBI:68458)
4,8,12-trimethyltridecanoyl-CoA(4−) (CHEBI:57351) is conjugate base of 4,8,12-trimethyltridecanoyl-CoA (CHEBI:15495)
Incoming Relation(s)
4,8,12-trimethyltridecanoyl-CoA (CHEBI:15495) is conjugate acid of 4,8,12-trimethyltridecanoyl-CoA(4−) (CHEBI:57351)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(4,8,12-trimethyltridecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}
Synonyms  Source
4,8,12-trimethyltridecanoyl-CoA tetraanionChEBI
4,8,12-trimethyltridecanoyl-coenzyme A(4−)ChEBI
UniProt Name  Source
4,8,12-trimethyltridecanoyl-CoAUniProt