fumigaclavine B (CHEBI:67156)

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ChEBI Name	fumigaclavine B

ChEBI ID	CHEBI:67156

Definition	An ergot alkaloid produced by the fungus Aspergillus fumigatus that consists of ergoline substituted by two methyl groups at the 6 and 8β positions, and by a hydroxy group at the 9β position.

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information

Download	Molfile XML SDF

Formula

C16H20N2O

Net Charge

Average Mass

256.34280

Monoisotopic Mass

256.15756

InChI

InChI=1S/C16H20N2O/c1-9-8-18(2)13-6-10-7-17-12-5-3-4-11(14(10)12)15(13)16(9)19/h3-5,7,9,13,15-17,19H,6,8H2,1-2H3/t9-,13+,15+,16-/m0/s1

InChIKey

JUXRVSRUBIFVKE-CIGJXOAISA-N

SMILES

[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])[C@@H](O)[C@@H](C)CN2C

Roles Classification
Biological Role(s):	metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites. (via alkaloid )

ChEBI Ontology
Outgoing	fumigaclavine B (CHEBI:67156) has parent hydride ergoline (CHEBI:38484) fumigaclavine B (CHEBI:67156) has role metabolite (CHEBI:25212) fumigaclavine B (CHEBI:67156) is a ergot alkaloid (CHEBI:23943) fumigaclavine B (CHEBI:67156) is conjugate base of fumigaclavine B(1+) (CHEBI:67146)

Incoming	fumigaclavine B(1+) (CHEBI:67146) is conjugate acid of fumigaclavine B (CHEBI:67156)

IUPAC Name

(8β,9β)-6,8-dimethylergolin-9-ol

Registry Number	Type	Source
6879-93-2	CAS Registry Number	ChemIDplus

Last Modified

20 August 2012