PM181110 (CHEBI:227759)

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ChEBI Ontology

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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	PM181110

ChEBI ID	CHEBI:227759

Stars	This entity has been manually annotated by a third party.

Submitter	MetaboLights

Supplier Information

Download	Molfile XML SDF

Formula

C18H30N2O5S2

Net Charge

Average Mass

418.570

Monoisotopic Mass

418.15961

InChI

InChI=1S/C18H30N2O5S2/c1-2-6-13-8-5-3-4-7-12(21)9-16(22)19-14-10-26-27-11-15(18(24)25-13)20-17(14)23/h12-15,21H,2-11H2,1H3,(H,19,22)(H,20,23)

InChIKey

MVEXFNFRQDFJIE-UHFFFAOYSA-N

SMILES

S1SCC2NC(=O)CC(O)CCCCCC(OC(C(C1)NC2=O)=O)CCC

Metabolite of Species	Details
Phomopsis glabrae (NCBI:txid278967)	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 )

ChEBI Ontology
Outgoing	PM181110 (CHEBI:227759) is a cyclodepsipeptide (CHEBI:35213)

IUPAC Name

5-hydroxy-11-propyl-12-oxa-16,17-dithia-2,20-diazabicyclo[12.4.2]icosane-3,13,19-trione