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CHEBI:141893 - Criophylline

ChEBI IDCHEBI:141893
ChEBI NameCriophylline
Stars
Last Modified31 August 2018
Submittermwilliams
DownloadsMolfile
FormulaC40H46N4O4
Net Charge0
Average Mass646.832
Monoisotopic Mass646.35191
SMILES[H][C@@]12O[C@]1([H])[C@]([H])(c1ccc3c(c1)[C@]1([H])CCN4C[C@@]5([H])O[C@@]5([H])[C@@]5(CC)CC[C@]1(N3)[C@@]45[H])N1CC[C@]34C(=C(C(=O)OC)C[C@@]2(CC)[C@]13[H])Nc1ccccc14
InChIInChI=1S/C40H46N4O4/c1-4-37-13-14-40-24(12-16-43(36(37)40)20-28-32(37)47-28)22-18-21(10-11-26(22)42-40)29-30-33(48-30)38(5-2)19-23(34(45)46-3)31-39(15-17-44(29)35(38)39)25-8-6-7-9-27(25)41-31/h6-11,18,24,28-30,32-33,35-36,41-42H,4-5,12-17,19-20H2,1-3H3/t24-,28+,29-,30+,32+,33+,35-,36-,37+,38+,39-,40+/m0/s1
InChIKeyIMSLQOWUUQQNOC-HQNYPCIYSA-N
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
Criophylline (CHEBI:141893) is a monoterpenoid indole alkaloid (CHEBI:65323)