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CHEBI:149641 - neocasomorphin

ChEBI IDCHEBI:149641
ChEBI Nameneocasomorphin
Stars
DefinitionA six amino acid oligopeptide fragment of the human milk protein, β-casein.
Last Modified5 May 2020
SubmitterAdnan
DownloadsMolfile
FormulaC35H52N6O10
Net Charge0
Average Mass716.833
Monoisotopic Mass716.37449
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)O
InChIInChI=1S/C35H52N6O10/c1-5-20(4)29(35(50)51)39-31(46)26-9-7-17-41(26)34(49)24(14-15-27(43)44)37-32(47)28(19(2)3)38-30(45)25-8-6-16-40(25)33(48)23(36)18-21-10-12-22(42)13-11-21/h10-13,19-20,23-26,28-29,42H,5-9,14-18,36H2,1-4H3,(H,37,47)(H,38,45)(H,39,46)(H,43,44)(H,50,51)/t20-,23-,24-,25-,26-,28-,29-/m0/s1
InChIKeyOFSHRWCWYJBWJP-NMVUUJPQSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
neocasomorphin (CHEBI:149641) has role human metabolite (CHEBI:77746)
neocasomorphin (CHEBI:149641) is a oligopeptide (CHEBI:25676)
neocasomorphin (CHEBI:149641) is conjugate acid of neocasomorphin(1−) (CHEBI:147417)
Incoming Relation(s)
neocasomorphin(1−) (CHEBI:147417) is conjugate base of neocasomorphin (CHEBI:149641)
IUPAC Name 
L-tyrosyl-L-prolyl-L-valyl-L-α-glutamyl-L-prolyl-L-isoleucine
Synonyms  Source
Y-P-V-E-P-IChEBI
YPVEPIChEBI
Tyr-Pro-Val-Glu-Pro-IleChEBI
L-Tyr-L-Pro-L-Val-L-Glu-L-Pro-L-IleChEBI
human neocasomorphinChEBI
neocasomorphin (human)ChEBI
Manual XrefsDatabases
HMDB0060164HMDB
Registry NumbersSources
CAS:444667-24-7ChEBI
Citations