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CHEBI:198764 - Beauvericin J

ChEBI IDCHEBI:198764
ChEBI NameBeauvericin J
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H57N3O10
Net Charge0
Average Mass799.962
Monoisotopic Mass799.40440
SMILESCC(C)[C@H]1OC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O
InChIInChI=1S/C45H57N3O10/c1-27(2)37-40(50)46(7)35(25-31-18-14-11-15-19-31)44(54)57-39(29(5)6)42(52)48(9)36(26-32-20-22-33(49)23-21-32)45(55)58-38(28(3)4)41(51)47(8)34(43(53)56-37)24-30-16-12-10-13-17-30/h10-23,27-29,34-39,49H,24-26H2,1-9H3/t34-,35-,36-,37+,38+,39+/m0/s1
InChIKeyKDXYYRZHRDVSQM-FFCOJMSVSA-N
Species of MetaboliteComponentSourceComments
Acremonium (ncbitaxon:159075) - DOI (10.1016/j.tet.2011.08.041)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Beauvericin J (CHEBI:198764) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(3S,6R,9S,12R,15S,18R)-3,9-dibenzyl-15-[(4-hydroxyphenyl)methyl]-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
Manual XrefsDatabases
78436402ChemSpider