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CHEBI:186430 - 3-oxo-8-carboxy-5-octenoyl-CoA

ChEBI IDCHEBI:186430
ChEBI Name3-oxo-8-carboxy-5-octenoyl-CoA
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H44N7O20P3S
Net Charge0
Average Mass935.689
Monoisotopic Mass935.15747
SMILESCC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)C/C=C/CC(=O)O
InChIInChI=1S/C29H44N7O20P3S/c1-29(2,24(43)27(44)32-8-7-18(38)31-9-10-60-20(41)11-16(37)5-3-4-6-19(39)40)13-53-59(50,51)56-58(48,49)52-12-17-23(55-57(45,46)47)22(42)28(54-17)36-15-35-21-25(30)33-14-34-26(21)36/h3-4,14-15,17,22-24,28,42-43H,5-13H2,1-2H3,(H,31,38)(H,32,44)(H,39,40)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)/b4-3+/t17-,22-,23-,24+,28-/m1/s1
InChIKeyIFFFDKYRRUVOFP-HURBHMQQSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
3-oxo-8-carboxy-5-octenoyl-CoA (CHEBI:186430) is a acyl-CoA (CHEBI:17984)
IUPAC Name 
(E)-8-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulanyl]-6,8-dioxooct-3-enoic acid
Manual XrefsDatabases
59695454ChemSpider
LMFA07050236LIPID MAPS