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CHEBI:147417 - neocasomorphin(1−)

ChEBI IDCHEBI:147417
ChEBI Nameneocasomorphin(1−)
Stars
ASCII Nameneocasomorphin(1-)
DefinitionA peptide anion obtained from the deprotonation of the two carboxy groups, and protonation of the primary amino group of neocasomorphin. It is the major species at pH 7.3.
Last Modified5 May 2020
SubmitterElisabeth Coudert
DownloadsMolfile
FormulaC35H51N6O10
Net Charge-1
Average Mass715.825
Monoisotopic Mass715.36722
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]([NH3+])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)/p-1/t20-,23-,24-,25-,26-,28-,29-/m0/s1
InChIKeyOFSHRWCWYJBWJP-NMVUUJPQSA-M
ChEBI Ontology
Outgoing Relation(s)
neocasomorphin(1−) (CHEBI:147417) is a peptide anion (CHEBI:60334)
neocasomorphin(1−) (CHEBI:147417) is conjugate base of neocasomorphin (CHEBI:149641)
Incoming Relation(s)
neocasomorphin (CHEBI:149641) is conjugate acid of neocasomorphin(1−) (CHEBI:147417)
IUPAC Name 
1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]-L-prolyl-L-valyl-5-oxidanidyl-5-oxidanylidene-L-norvalyl-N-[(1S,2S)-1-carboxylato-2-methylbutyl]-L-prolinamide
Synonyms  Source
L-Tyr-L-Pro-L-Val-L-Glu-L-Pro-L-Ile(1−)ChEBI
L-tyrosyl-L-prolyl-L-valyl-L-α-glutamyl-L-prolyl-L-isoleucine(1−)ChEBI
human neocasomorphin(1−)ChEBI
UniProt Name  Source
neocasomorphinUniProt