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CHEBI:228391 - 4-OHE1-1-N3Ade

ChEBI IDCHEBI:228391
ChEBI Name4-OHE1-1-N3Ade
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC23H25N5O3
Net Charge0
Average Mass419.485
Monoisotopic Mass419.19574
SMILES[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])c3c(-n4cnc(=N)c5ncnc54)cc(O)c(O)c3CC[C@@]21[H]
InChIInChI=1S/C23H25N5O3/c1-23-7-6-12-11(14(23)4-5-17(23)30)2-3-13-18(12)15(8-16(29)20(13)31)28-10-27-21(24)19-22(28)26-9-25-19/h8-12,14,24,29,31H,2-7H2,1H3,(H,25,26)/t11-,12+,14+,23+/m1/s1
InChIKeyTYEPIVMWBGXYTG-RPRYFYCUSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) urine (BTO:0001419) MetaboLights (MTBLS8662)
ChEBI Ontology
Outgoing Relation(s)
4-OHE1-1-N3Ade (CHEBI:228391) is a 3-hydroxy steroid (CHEBI:36834)
IUPAC Name 
(8R,9S,13S,14S)-3,4-dihydroxy-1-(6-imino-7H-purin-3-yl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
Manual XrefsDatabases
107563271ChemSpider