Enniatin J3 (CHEBI:198896)

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CHEBI:198896 - Enniatin J3

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ChEBI ID	CHEBI:198896
ChEBI Name	Enniatin J3
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C32H55N3O9
Net Charge	0
Average Mass	625.804
Monoisotopic Mass	625.39383
SMILES	CC[C@H](C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C)C(=O)O[C@H](C(C)C)C(=O)N1C
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

Species of Metabolite	Component	Source	Comments
Fusariumspecies (ncbitaxon:29916)	-	PubMed (15165149)

Roles Classification

Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).

ChEBI Ontology

Outgoing Relation(s)
	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 Xrefs	Databases
78436420	ChemSpider