CHEBI:198764 - Beauvericin J

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Beauvericin J
ChEBI ID CHEBI:198764
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C45H57N3O10
Net Charge 0
Average Mass 799.962
Monoisotopic Mass 799.40440
InChI InChI=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
InChIKey KDXYYRZHRDVSQM-FFCOJMSVSA-N
SMILES O=C1O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(O[C@@H](C(N([C@H]1CC2=CC=C(O)C=C2)C)=O)C(C)C)=O)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C)C(C)C
Metabolite of Species Details
Acremonium (NCBI:txid159075) See: DOI
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
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ChEBI Ontology
Outgoing 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 Xref Database
78436402 ChemSpider
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