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CHEBI:213368 - 4-epi-seco-shornephine a methyl ester

ChEBI IDCHEBI:213368
ChEBI Name4-epi-seco-shornephine a methyl ester
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H30N2O6
Net Charge0
Average Mass466.534
Monoisotopic Mass466.21039
SMILESC=CC(C)(C)[C@@]1(C[C@@H](NC(=O)[C@@H](O)Cc2ccccc2)C(=O)OC)C(=O)Nc2c(O)cccc21
InChIInChI=1S/C26H30N2O6/c1-5-25(2,3)26(17-12-9-13-19(29)21(17)28-24(26)33)15-18(23(32)34-4)27-22(31)20(30)14-16-10-7-6-8-11-16/h5-13,18,20,29-30H,1,14-15H2,2-4H3,(H,27,31)(H,28,33)/t18-,20+,26-/m1/s1
InChIKeyNLJQJJGYCFVOFQ-ZTEVPRNISA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - PubMed (29614724)
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-epi-seco-shornephine a methyl ester (CHEBI:213368) is a N-acyl-amino acid (CHEBI:51569)
IUPAC Name 
methyl (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]propanoate