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CHEBI:185039 - (2S)-4-({[({[(2S,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[(3R,4R)-3-hydroxy-4,8-dimethylnonanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid

ChEBI IDCHEBI:185039
ChEBI Name(2S)-4-({[({[(2S,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[(3R,4R)-3-hydroxy-4,8-dimethylnonanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H56N7O18P3S
Net Charge0
Average Mass951.820
Monoisotopic Mass951.26154
SMILESCC(C)CCC[C@@H](C)[C@H](O)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/C32H56N7O18P3S/c1-18(2)7-6-8-19(3)20(40)13-23(42)61-12-11-34-22(41)9-10-35-30(45)27(44)32(4,5)15-54-60(51,52)57-59(49,50)53-14-21-26(56-58(46,47)48)25(43)31(55-21)39-17-38-24-28(33)36-16-37-29(24)39/h16-21,25-27,31,40,43-44H,6-15H2,1-5H3,(H,34,41)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/t19-,20-,21+,25-,26-,27-,31+/m1/s1
InChIKeyAGRBRZWAKOHMRQ-PWLNTODLSA-N
Species of MetaboliteComponentSourceComments
Bos taurus (ncbitaxon:9913) spermatozoon (BTO:0001277) MetaboLights (MTBLS1071) Strain: Holstein [LBO:0000132]
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
(2S)-4-({[({[(2S,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[(3R,4R)-3-hydroxy-4,8-dimethylnonanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid (CHEBI:185039) is a 3-hydroxy fatty acyl-CoA (CHEBI:20060)
IUPAC Name 
S-[2-[3-[[(2S)-4-[[[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (3R,4R)-3-hydroxy-4,8-dimethylnonanethioate
Manual XrefsDatabases
HMDB0060161HMDB
35031706ChemSpider