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CHEBI:185499 - N-{[(5-{6-[({[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy}(hydroxy)phosphoryl)amino]-9H-purin-9-yl}-4-hydroxyoxolan-2-yl)methoxy](hydroxy)phosphoryl}-2,3-dihydroxy-4-methylpentanimidic acid

ChEBI IDCHEBI:185499
ChEBI NameN-{[(5-{6-[({[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy}(hydroxy)phosphoryl)amino]-9H-purin-9-yl}-4-hydroxyoxolan-2-yl)methoxy](hydroxy)phosphoryl}-2,3-dihydroxy-4-methylpentanimidic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H36N6O16P2
Net Charge0
Average Mass702.504
Monoisotopic Mass702.16630
SMILESCC(C)C(O)C(O)C(=O)NP(=O)(O)OCC1CC(O)C(n2cnc3c(NP(=O)(O)OC4OC(C(O)CO)C(O)C4O)ncnc32)O1
InChIInChI=1S/C22H36N6O16P2/c1-8(2)13(32)15(34)20(36)27-45(37,38)41-5-9-3-10(30)21(42-9)28-7-25-12-18(23-6-24-19(12)28)26-46(39,40)44-22-16(35)14(33)17(43-22)11(31)4-29/h6-11,13-17,21-22,29-35H,3-5H2,1-2H3,(H2,27,36,37,38)(H2,23,24,26,39,40)
InChIKeyFIMRCGIHIAIVOL-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Bos taurus (ncbitaxon:9913) spermatozoon (BTO:0001277) MetaboLights (MTBLS1071) Strain: Holstein [LBO:0000132]
ChEBI Ontology
Outgoing Relation(s)
N-{[(5-{6-[({[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy}(hydroxy)phosphoryl)amino]-9H-purin-9-yl}-4-hydroxyoxolan-2-yl)methoxy](hydroxy)phosphoryl}-2,3-dihydroxy-4-methylpentanimidic acid (CHEBI:185499) is a purines (CHEBI:26401)
IUPAC Name 
[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy-N-[9-[5-[[[(2,3-dihydroxy-4-methylpentanoyl)amino]-hydroxyphosphoryl]oxymethyl]-3-hydroxyoxolan-2-yl]purin-6-yl]phosphonamidic acid
Manual XrefsDatabases
10618714ChemSpider
HMDB0030532HMDB