EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:222449 - Aerucyclamide DSO2

ChEBI IDCHEBI:222449
ChEBI NameAerucyclamide DSO2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H30N6O6S3
Net Charge0
Average Mass618.763
Monoisotopic Mass618.13890
SMILESCC1OC2=NC1C(=O)NCc1nc(cs1)C(=O)NC(CCS(C)(=O)=O)C1=NC(CS1)C(=O)NC2Cc1ccccc1
InChIInChI=1S/C26H30N6O6S3/c1-14-21-24(35)27-11-20-28-18(12-39-20)22(33)29-16(8-9-41(2,36)37)26-31-19(13-40-26)23(34)30-17(25(32-21)38-14)10-15-6-4-3-5-7-15/h3-7,12,14,16-17,19,21H,8-11,13H2,1-2H3,(H,27,35)(H,29,33)(H,30,34)
InChIKeyORVAOHBOGFNWLU-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Aerucyclamide DSO2 (CHEBI:222449) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
4-benzyl-7-methyl-18-(2-methylsulonylethyl)-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-5(24),12(23),14,19(22)-tetraene-2,9,16-trione