CHEBI:198896 - Enniatin J3

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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 Enniatin J3
ChEBI ID CHEBI:198896
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C32H55N3O9
Net Charge 0
Average Mass 625.804
Monoisotopic Mass 625.39383
InChI InChI=1S/C32H55N3O9/c1-15-20(10)23-32(41)44-26(19(8)9)28(37)34(13)22(16(2)3)31(40)43-24(17(4)5)27(36)33(12)21(11)30(39)42-25(18(6)7)29(38)35(23)14/h16-26H,15H2,1-14H3/t20-,21-,22-,23-,24+,25+,26+/m0/s1
InChIKey PKIONGFDDBDWQO-WOAYRZOOSA-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]1[C@H](CC)C)C)=O)C(C)C)=O)C)C)C(C)C)C(C)C)C)C(C)C
Metabolite of Species Details
Fusariumspecies (NCBI:txid29916) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Enniatin J3 (CHEBI:198896) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(3S,6R,9S,12R,15S,18R)-3-[(2S)-butan-2-yl]-4,9,10,16-tetramethyl-6,12,15,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
Manual Xref Database
78436420 ChemSpider
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