Ergosecaline (CHEBI:226624)

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CHEBI:226624 - Ergosecaline

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ChEBI ID	CHEBI:226624
ChEBI Name	Ergosecaline
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C24H28N4O4
Net Charge	0
Average Mass	436.512
Monoisotopic Mass	436.21106
SMILES	CC(C)[C@@H]1NC(=O)[C@@](C)(NC(=O)[C@@H]2C=C3c4cccc5ncc(c45)C[C@H]3N(C)C2)OC1=O
InChI	InChI=1S/C24H28N4O4/c1-12(2)20-22(30)32-24(3,23(31)26-20)27-21(29)14-8-16-15-6-5-7-17-19(15)13(10-25-17)9-18(16)28(4)11-14/h5-8,10,12,14,18,20,25H,9,11H2,1-4H3,(H,26,31)(H,27,29)/t14-,18-,20+,24+/m1/s1
InChIKey	SJBHTLCEMGAZPJ-MBQSRQCLSA-N

Species of Metabolite	Component	Source	Comments
Claviceps purpurea (ncbitaxon:5111)	-	DOI (10.1271/bbb1924.23.246)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Ergosecaline (CHEBI:226624) is a peptide (CHEBI:16670)

IUPAC Name
(6aR,9R)-7-methyl-N-[(2S,5S)-2-methyl-3,6-dioxo-5-propan-2-ylmorpholin-2-yl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-g]quinoline-9-carboxamide

Manual Xrefs	Databases
78437812	ChemSpider