Enniatin O1 (CHEBI:216880)

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CHEBI:216880 - Enniatin O1

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ChEBI ID	CHEBI:216880
ChEBI Name	Enniatin O1
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C35H63N3O9
Net Charge	0
Average Mass	669.901
Monoisotopic Mass	669.45643
SMILES	CCC(C)[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](CC(C)C)N(C)C1O
InChI	InChI=1S/C35H63N3O9/c1-16-23(12)29-32(41)36(13)24(17-18(2)3)33(42)45-27(21(8)9)30(39)37(14)25(19(4)5)34(43)46-28(22(10)11)31(40)38(15)26(20(6)7)35(44)47-29/h18-29,32,41H,16-17H2,1-15H3/t23?,24-,25-,26-,27+,28+,29+,32?/m0/s1
InChIKey	SHRWMOPLGYVTEB-IMVKTIEPSA-N

Species of Metabolite	Component	Source	Comments
Verticillium (ncbitaxon:1036719)	-	PubMed (15712668)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Enniatin O1 (CHEBI:216880) is a cyclodepsipeptide (CHEBI:35213)

IUPAC Name
(3S,6R,9S,12R,15S,18R)-18-butan-2-yl-17-hydroxy-4,10,16-trimethyl-15-(2-methylpropyl)-3,6,9,12-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14-pentone

Manual Xrefs	Databases
78438127	ChemSpider