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CHEBI:224271 - Detoxin C1

ChEBI IDCHEBI:224271
ChEBI NameDetoxin C1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H35N3O8
Net Charge0
Average Mass505.568
Monoisotopic Mass505.24242
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)O[C@@H](CC(=O)O)[C@@H]1[C@H](OC(C)=O)CCN1C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C25H35N3O8/c1-14(2)22(26)24(33)28-11-10-19(35-16(4)30)23(28)20(13-21(31)32)36-25(34)18(27-15(3)29)12-17-8-6-5-7-9-17/h5-9,14,18-20,22-23H,10-13,26H2,1-4H3,(H,27,29)(H,31,32)/t18-,19+,20-,22-,23-/m0/s1
InChIKeyWVEVNNJWNJDGSX-QWCYLASJSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (5726294)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Detoxin C1 (CHEBI:224271) is a peptide (CHEBI:16670)
IUPAC Name 
(3S)-3-[(2S)-2-acetamido-3-phenylpropanoyl]oxy-3-[(2S,3R)-3-acetyloxy-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]propanoic acid
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16735772ChemSpider