EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:188505 - Isophthalaldehyde/tris(2-aminoethyl)amine cage

ChEBI IDCHEBI:188505
ChEBI NameIsophthalaldehyde/tris(2-aminoethyl)amine cage
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H42N8
Net Charge0
Average Mass586.788
Monoisotopic Mass586.35324
SMILESC1=NCCN2CCN=Cc3cccc(c3)/C=N/CCN(CC/N=C/c3cccc1c3)CC/N=C/c1cccc(c1)C=NCC2
InChIInChI=1S/C36H42N8/c1-4-31-22-32(5-1)26-38-11-17-44-19-13-40-28-34-7-2-6-33(23-34)27-39-12-18-43(16-10-37-25-31)20-14-41-29-35-8-3-9-36(24-35)30-42-15-21-44/h1-9,22-30H,10-21H2/b37-25+,38-26?,39-27+,40-28?,41-29+,42-30?
InChIKeyDWOBKVVBXJKNBV-WTNHZZBHSA-N
Species of MetaboliteComponentSourceComments
Phyllostachys violascens (ncbitaxon:1903417) stem (BTO:0001300) MetaboLights (MTBLS3970) Strain: Phyllostachys violascens cv. Viridisulcata
ChEBI Ontology
Outgoing Relation(s)
Isophthalaldehyde/tris(2-aminoethyl)amine cage (CHEBI:188505) is a benzenoid aromatic compound (CHEBI:33836)
IUPAC Name 
1,4,12,15,18,26,31,39-octazapentacyclo[13.13.13.16,10.120,24.133,37]tetratetraconta-4,6(44),7,9,11,18,20,22,24(43),25,31,33(42),34,36,38-pentadecaene