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CHEBI:169662 - ID14326

ChEBI IDCHEBI:169662
ChEBI NameID14326
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H36N4O3S
Net Charge0
Average Mass508.688
Monoisotopic Mass508.25081
SMILESO=C1C2C3CCC(C3O)C2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C28H36N4O3S/c33-25-20-9-10-21(25)24-23(20)27(34)32(28(24)35)16-18-6-2-1-5-17(18)15-30-11-13-31(14-12-30)26-19-7-3-4-8-22(19)36-29-26/h3-4,7-8,17-18,20-21,23-25,33H,1-2,5-6,9-16H2/t17-,18-,20?,21?,23?,24?,25?/m0/s1
InChIKeyVKVBDORNIIAKBR-UJKUZCFGSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
ID14326 (CHEBI:169662) is a N-arylpiperazine (CHEBI:46848)
IUPAC Name 
4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-10-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
Manual XrefsDatabases
HMDB0060828HMDB
35031797ChemSpider