Bestatin (hydrochloride) (CHEBI:180575)

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CHEBI:180575 - Bestatin (hydrochloride)

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ChEBI ID	CHEBI:180575
ChEBI Name	Bestatin (hydrochloride)
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C16H24N2O4.HCl
Net Charge	0
Average Mass	344.839
Monoisotopic Mass	344.15028
SMILES	CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O.Cl
InChI	InChI=1S/C16H24N2O4.ClH/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11;/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22);1H/t12-,13+,14+;/m1./s1
InChIKey	XGDFITZJGKUSDK-UDYGKFQRSA-N

Species of Metabolite	Component	Source	Comments
Homo sapiens (ncbitaxon:9606)	pancreas (BTO:0000988)	MetaboLights (MTBLS1925)	Strain: PANC-1 cell [BCGO:0000122]

Roles Classification

Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).

ChEBI Ontology

Outgoing Relation(s)
	Bestatin (hydrochloride) (CHEBI:180575) is a peptide (CHEBI:16670)

IUPAC Name
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid;hydrochloride

Manual Xrefs	Databases
10131731	ChemSpider