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CHEBI:208074 - 4,9-dideoxy-seco-PF1233 B carboxylic acid

ChEBI IDCHEBI:208074
ChEBI Name4,9-dideoxy-seco-PF1233 B carboxylic acid
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SubmitterMetaboLights
DownloadsMolfile
FormulaC25H28N2O4
Net Charge0
Average Mass420.509
Monoisotopic Mass420.20491
SMILESC=CC(C)(C)c1nc2ccccc2c1C[C@H](NC(=O)[C@@H](O)Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H28N2O4/c1-4-25(2,3)22-18(17-12-8-9-13-19(17)26-22)15-20(24(30)31)27-23(29)21(28)14-16-10-6-5-7-11-16/h4-13,20-21,26,28H,1,14-15H2,2-3H3,(H,27,29)(H,30,31)/t20-,21-/m0/s1
InChIKeyPNCQKGVAPWZYRN-SFTDATJTSA-N
Species of MetaboliteComponentSourceComments
Aspergillusspecies MEXU 27854 (ncbitaxon:2801328) - PubMed (28796494)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
4,9-dideoxy-seco-PF1233 B carboxylic acid (CHEBI:208074) is a N-acyl-amino acid (CHEBI:51569)
IUPAC Name 
(2S)-2-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]propanoic acid
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