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CHEBI:230031 - Citrusin I

ChEBI IDCHEBI:230031
ChEBI NameCitrusin I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H53N7O9
Net Charge0
Average Mass703.838
Monoisotopic Mass703.39048
SMILESCCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(C)NC1=O
InChIInChI=1S/C34H53N7O9/c1-8-18(4)26-33(49)36-19(5)29(45)41-27(20(6)42)32(48)35-16-25(44)39-28(21(7)43)34(50)38-24(15-22-12-10-9-11-13-22)30(46)37-23(14-17(2)3)31(47)40-26/h9-13,17-21,23-24,26-28,42-43H,8,14-16H2,1-7H3,(H,35,48)(H,36,49)(H,37,46)(H,38,50)(H,39,44)(H,40,47)(H,41,45)
InChIKeyLZVXYGLCVNPQDY-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 I (CHEBI:230031) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
15-benzyl-9-butan-2-yl-3,18-bis(1-hydroxyethyl)-6-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone
Manual XrefsDatabases
57462402ChemSpider
HMDB0303680HMDB