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CHEBI:57391 - phytanoyl-CoA(4−)

ChEBI IDCHEBI:57391
ChEBI Namephytanoyl-CoA(4−)
Stars
ASCII Namephytanoyl-CoA(4-)
DefinitionA multi-methyl-branched fatty acyl-CoA(4−) arising from deprotonation of phosphate and diphosphate functions of phytanoyl-CoA .
Last Modified23 August 2017
DownloadsMolfile
FormulaC41H70N7O17P3S
Net Charge-4
Average Mass1058.032
Monoisotopic Mass1057.37837
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)CC(=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/C41H74N7O17P3S/c1-26(2)11-8-12-27(3)13-9-14-28(4)15-10-16-29(5)21-32(50)69-20-19-43-31(49)17-18-44-39(53)36(52)41(6,7)23-62-68(59,60)65-67(57,58)61-22-30-35(64-66(54,55)56)34(51)40(63-30)48-25-47-33-37(42)45-24-46-38(33)48/h24-30,34-36,40,51-52H,8-23H2,1-7H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/t27?,28?,29?,30-,34-,35-,36+,40-/m1/s1
InChIKeyNRJQGHHZMSOUEN-ZJGVPSKGSA-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)
phytanoyl-CoA(4−) (CHEBI:57391) has role human metabolite (CHEBI:77746)
phytanoyl-CoA(4−) (CHEBI:57391) is a 11,12-saturated fatty acyl-CoA(4−) (CHEBI:84948)
phytanoyl-CoA(4−) (CHEBI:57391) is a 3-methyl fatty acyl-CoA(4−) (CHEBI:83968)
phytanoyl-CoA(4−) (CHEBI:57391) is a multi-methyl-branched fatty acyl-CoA(4−) (CHEBI:68458)
phytanoyl-CoA(4−) (CHEBI:57391) is conjugate base of phytanoyl-CoA (CHEBI:15538)
Incoming Relation(s)
phytanoyl-CoA (CHEBI:15538) is conjugate acid of phytanoyl-CoA(4−) (CHEBI:57391)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3,7,11,15-tetramethylhexadecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}
UniProt Name  Source
phytanoyl-CoAUniProt