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CHEBI:147418 - beta-casochemotide-1(1−)

Default Structure
ChEBI IDCHEBI:147418
ChEBI Name beta-casochemotide-1(1−)
Stars
ASCII Namebeta-casochemotide-1(1-)
DefinitionA peptide anion obtained from the deprotonation of the two carboxy groups, and protonation of the primary amino group of β-casochemotide-1. It is the major species at pH 7.3.
Last Modified5 May 2020
SubmitterElisabeth Coudert
DownloadsMolfile
FormulaC29H40N5O9
Net Charge-1
Average Mass602.665
Monoisotopic Mass602.28315
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-]
InChIInChI=1S/C29H41N5O9/c1-16(2)24(26(39)31-20(11-12-23(36)37)28(41)34-14-4-6-22(34)29(42)43)32-25(38)21-5-3-13-33(21)27(40)19(30)15-17-7-9-18(35)10-8-17/h7-10,16,19-22,24,35H,3-6,11-15,30H2,1-2H3,(H,31,39)(H,32,38)(H,36,37)(H,42,43)/p-1/t19-,20-,21-,22-,24-/m0/s1
InChIKeyWRNQQFNBEUKAAX-YGQNSOCVSA-M
ChEBI Ontology
Outgoing Relation(s)
beta-casochemotide-1(1−) (CHEBI:147418) is a peptide anion (CHEBI:60334)
beta-casochemotide-1(1−) (CHEBI:147418) is conjugate base of β-casochemotide-1 (CHEBI:149657)
Incoming Relation(s)
β-casochemotide-1 (CHEBI:149657) is conjugate acid of beta-casochemotide-1(1−) (CHEBI:147418)
IUPAC Name 
1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-({(2S)-4-carboxylato-1-[(2S)-2-carboxylatopyrrolidin-1-yl]-1-oxobutan-2-yl}amino)-3-methyl-1-oxobutan-2-yl]-L-prolinamide
Synonyms  Source
L-tyrosyl-L-prolyl-L-valyl-L-α-glutamyl-L-proline(1−)ChEBI
L-Tyr-L-Pro-L-Val-L-Glu-L-Pro(1−)ChEBI
Tyr-Pro-Val-Glu-Pro(1−)ChEBI
UniProt Name  Source
neocasomorphin-(1-5)UniProt
Citations