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CHEBI:172843 - Casomorphin

ChEBI IDCHEBI:172843
ChEBI NameCasomorphin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H61N7O11
Net Charge0
Average Mass864.010
Monoisotopic Mass863.44291
SMILESCCC(C)C(NC(=O)C1CCCN1C(=O)C(CCC(=O)O)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(N)Cc1ccc(O)cc1)C(C)C)C(=O)O
InChIInChI=1S/C44H61N7O11/c1-5-26(4)37(44(61)62)49-40(57)34-14-10-22-51(34)43(60)31(19-20-35(53)54)46-41(58)36(25(2)3)48-38(55)32(24-27-11-7-6-8-12-27)47-39(56)33-13-9-21-50(33)42(59)30(45)23-28-15-17-29(52)18-16-28/h6-8,11-12,15-18,25-26,30-34,36-37,52H,5,9-10,13-14,19-24,45H2,1-4H3,(H,46,58)(H,47,56)(H,48,55)(H,49,57)(H,53,54)(H,61,62)
InChIKeyADBHAJDGVKLXHK-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood plasma (BTO:0000131) MetaboLights (MTBLS2633)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Casomorphin (CHEBI:172843) is a oligopeptide (CHEBI:25676)
IUPAC Name 
2-[[1-[2-[[2-[[2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
Manual XrefsDatabases
HMDB0059787HMDB
3624876ChemSpider