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CHEBI:169896 - N-Nitrosotomatidine

ChEBI IDCHEBI:169896
ChEBI NameN-Nitrosotomatidine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H44N2O3
Net Charge0
Average Mass444.660
Monoisotopic Mass444.33519
SMILESCC1CCC2(OC3CC4C5CCC6CC(O)CCC6(C)C5CCC4(C)C3C2C)N(N=O)C1
InChIInChI=1S/C27H44N2O3/c1-16-7-12-27(29(15-16)28-31)17(2)24-23(32-27)14-22-20-6-5-18-13-19(30)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,30H,5-15H2,1-4H3
InChIKeySGPLNSURQYXVNX-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
N-Nitrosotomatidine (CHEBI:169896) is a azaspiro compound (CHEBI:35624)
N-Nitrosotomatidine (CHEBI:169896) is a oxaspiro compound (CHEBI:37948)
N-Nitrosotomatidine (CHEBI:169896) is a steroid (CHEBI:35341)
IUPAC Name 
5',7,9,13-tetramethyl-1'-nitrosospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol
Manual XrefsDatabases
473190ChemSpider
HMDB0034102HMDB