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CHEBI:187132 - Lyciumin D

ChEBI IDCHEBI:187132
ChEBI NameLyciumin D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H57N9O11
Net Charge0
Average Mass900.003
Monoisotopic Mass899.41775
SMILESCCC(C)C1NC(=O)CNC(=O)C(C(C)C)NC(=O)C(NC(=O)C(Cc2ccc(O)cc2)NC(=O)C2CCCN2C(=O)C2CCC(=O)N2)n2cc(c3ccccc32)CC(C(=O)O)NC1=O
InChIInChI=1S/C45H57N9O11/c1-5-24(4)37-42(61)49-31(45(64)65)20-26-22-54(32-10-7-6-9-28(26)32)38(43(62)51-36(23(2)3)41(60)46-21-35(57)50-37)52-39(58)30(19-25-12-14-27(55)15-13-25)48-40(59)33-11-8-18-53(33)44(63)29-16-17-34(56)47-29/h6-7,9-10,12-15,22-24,29-31,33,36-38,55H,5,8,11,16-21H2,1-4H3,(H,46,60)(H,47,56)(H,48,59)(H,49,61)(H,50,57)(H,51,62)(H,52,58)(H,64,65)
InChIKeyHAUPTKIUBJOOOL-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Lyciumin D (CHEBI:187132) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
11-butan-2-yl-2-[[3-(4-hydroxyphenyl)-2-[[1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3,6,9,12-tetraoxo-5-propan-2-yl-1,4,7,10,13-pentazatricyclo[14.6.1.017,22]tricosa-16(23),17,19,21-tetraene-14-carboxylic acid
Manual XrefsDatabases
35015004ChemSpider
HMDB0040695HMDB