EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:231088 - Citrusin III

ChEBI IDCHEBI:231088
ChEBI NameCitrusin III
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H53N7O9
Net Charge0
Average Mass727.860
Monoisotopic Mass727.39048
SMILESCC(C)CC1NC(=O)C2CCCN2C(=O)C(CO)NC(=O)CNC(=O)C(Cc2ccc(O)cc2)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC1=O
InChIInChI=1S/C36H53N7O9/c1-20(2)15-24-32(48)41-26(16-21(3)4)35(51)42-13-5-7-28(42)34(50)40-25(17-22-9-11-23(45)12-10-22)31(47)37-18-30(46)38-27(19-44)36(52)43-14-6-8-29(43)33(49)39-24/h9-12,20-21,24-29,44-45H,5-8,13-19H2,1-4H3,(H,37,47)(H,38,46)(H,39,49)(H,40,50)(H,41,48)
InChIKeyJXSBDUVWEXYABO-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Citrusin III (CHEBI:231088) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
15-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-3,6-bis(2-methylpropyl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone
Manual XrefsDatabases
HMDB0303682HMDB
57462401ChemSpider