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CHEBI:223762 - Esterastin

ChEBI IDCHEBI:223762
ChEBI NameEsterastin
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SubmitterMetaboLights
DownloadsMolfile
FormulaC28H46N2O6
Net Charge0
Average Mass506.684
Monoisotopic Mass506.33559
SMILESCCCCC/C=C/C/C=C/C[C@H](C[C@H]1OC(=O)[C@@H]1CCCCCC)OC(=O)[C@H](CC(N)=O)NC(C)=O
InChIInChI=1S/C28H46N2O6/c1-4-6-8-10-11-12-13-14-15-17-22(35-28(34)24(20-26(29)32)30-21(3)31)19-25-23(27(33)36-25)18-16-9-7-5-2/h11-12,14-15,22-25H,4-10,13,16-20H2,1-3H3,(H2,29,32)(H,30,31)/b12-11+,15-14+/t22-,23-,24+,25-/m1/s1
InChIKeyJKNGELGDDBUFHG-GXBHRGGHSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (567214)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Esterastin (CHEBI:223762) is a N-acyl-amino acid (CHEBI:51569)
IUPAC Name 
[(2R,4E,7E)-1-[(2R,3R)-3-hexyl-4-oxooxetan-2-yl]trideca-4,7-dien-2-yl] (2S)-2-acetamido-4-amino-4-oxobutanoate
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78443132ChemSpider