4-epi-seco-shornephine a carboxylic acid (CHEBI:213373)

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CHEBI:213373 - 4-epi-seco-shornephine a carboxylic acid

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ChEBI ID	CHEBI:213373
ChEBI Name	4-epi-seco-shornephine a carboxylic acid
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C25H28N2O6
Net Charge	0
Average Mass	452.507
Monoisotopic Mass	452.19474
SMILES	C=CC(C)(C)[C@@]1(C[C@@H](NC(=O)[C@@H](O)Cc2ccccc2)C(=O)O)C(=O)Nc2c(O)cccc21
InChI	InChI=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-/m1/s1
InChIKey	TXVLBRMNUYNGCT-VDABOFBKSA-N

Species of Metabolite	Component	Source	Comments
Aspergillus (ncbitaxon:5052)	-	PubMed (29614724)

Roles Classification

Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base).

ChEBI Ontology

Outgoing Relation(s)
	4-epi-seco-shornephine a carboxylic acid (CHEBI:213373) is a N-acyl-amino acid (CHEBI:51569)

IUPAC Name
(2R)-3-[(3R)-7-hydroxy-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]-2-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]propanoic acid