CHEBI:147418 - β-casochemotide-1(1−)

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ChEBI Name β-casochemotide-1(1−) ChEBI ID CHEBI:147418 ChEBI ASCII Name beta-casochemotide-1(1-) Definition A 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. Stars This entity has been manually annotated by the ChEBI Team. Submitter Elisabeth COUDERT Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C29H40N5O9 Net Charge -1 Average Mass 602.666 Monoisotopic Mass 602.28315 InChI InChI=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 InChIKey WRNQQFNBEUKAAX-YGQNSOCVSA-M SMILES N1([C@@H](CCC1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(N2[C@@H](CCC2)C(=O)[O-])=O)C(C)C)C([C@H](CC3=CC=C(C=C3)O)[NH3+])=O ChEBI Ontology Outgoing β-casochemotide-1(1−) (CHEBI:147418) is a peptide anion (CHEBI:60334) β-casochemotide-1(1−) (CHEBI:147418) is conjugate base of β-casochemotide-1 (CHEBI:149657) Incoming β-casochemotide-1 (CHEBI:149657) is conjugate acid of β-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 Sources L-Tyr-L-Pro-L-Val-L-Glu-L-Pro(1−) ChEBI L-tyrosyl-L-prolyl-L-valyl-L-α-glutamyl-L-proline(1−) ChEBI neocasomorphin-(1-5) UniProt Tyr-Pro-Val-Glu-Pro(1−) ChEBI Citation Type Source 11815627 PubMed citation SUBMITTER Last Modified 05 May 2020