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CHEBI:208061 - Seco-PF1233 B carboxylic acid

ChEBI IDCHEBI:208061
ChEBI NameSeco-PF1233 B carboxylic acid
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SubmitterMetaboLights
DownloadsMolfile
FormulaC25H28N2O6
Net Charge0
Average Mass452.507
Monoisotopic Mass452.19474
SMILESC=CC(C)(C)[C@]1(C[C@H](NC(=O)[C@@H](O)Cc2ccccc2)C(=O)O)C(=O)Nc2c(O)cccc21
InChIInChI=1S/C25H28N2O6/c1-4-24(2,3)25(16-11-8-12-18(28)20(16)27-23(25)33)14-17(22(31)32)26-21(30)19(29)13-15-9-6-5-7-10-15/h4-12,17,19,28-29H,1,13-14H2,2-3H3,(H,26,30)(H,27,33)(H,31,32)/t17-,19-,25-/m0/s1
InChIKeyTXVLBRMNUYNGCT-KMEZTADASA-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)
Seco-PF1233 B carboxylic acid (CHEBI:208061) is a N-acyl-amino acid (CHEBI:51569)
IUPAC Name 
(2S)-3-[(3S)-7-hydroxy-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]-2-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]propanoic acid
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