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CHEBI:169650 - beta-Casomorphin (1-6)

ChEBI IDCHEBI:169650
ChEBI Namebeta-Casomorphin (1-6)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC38H50N6O10
Net Charge0
Average Mass750.850
Monoisotopic Mass750.35884
SMILESCC(C)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C38H50N6O10/c1-22(2)32(35(50)40-27(16-17-31(46)47)37(52)44-19-7-11-30(44)38(53)54)42-33(48)28(21-23-8-4-3-5-9-23)41-34(49)29-10-6-18-43(29)36(51)26(39)20-24-12-14-25(45)15-13-24/h3-5,8-9,12-15,22,26-30,32,45H,6-7,10-11,16-21,39H2,1-2H3,(H,40,50)(H,41,49)(H,42,48)(H,46,47)(H,53,54)/t26-,27+,28+,29-,30+,32-/m1/s1
InChIKeyWUHXJZCLFYNVBB-QNLYJVETSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
beta-Casomorphin (1-6) (CHEBI:169650) is a peptide (CHEBI:16670)
IUPAC Name 
(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
Manual XrefsDatabases
35031711ChemSpider
HMDB0060168HMDB