Phomasetin (CHEBI:200307)

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CHEBI:200307 - Phomasetin

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ChEBI ID	CHEBI:200307
ChEBI Name	Phomasetin
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C25H35NO4
Net Charge	0
Average Mass	413.558
Monoisotopic Mass	413.25661
SMILES	C/C=C/C=C/[C@H]1C(C)=C[C@H]2C[C@@H](C)CC[C@@H]2[C@@]1(C)/C(O)=C1/C(=O)[C@@H](CO)N(C)C1=O
InChI	InChI=1S/C25H35NO4/c1-6-7-8-9-18-16(3)13-17-12-15(2)10-11-19(17)25(18,4)23(29)21-22(28)20(14-27)26(5)24(21)30/h6-9,13,15,17-20,27,29H,10-12,14H2,1-5H3/b7-6+,9-8+,23-21+/t15-,17+,18-,19-,20+,25-/m0/s1
InChIKey	GQYNYOOJEMDNNZ-KXBMYEHISA-N

Species of Metabolite	Component	Source	Comments
Phomaspecies (ncbitaxon:1707701)	-	DOI (10.1016/s0040-4039(98)00269-x)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Phomasetin (CHEBI:200307) is a N-alkylpyrrolidine (CHEBI:46775)

IUPAC Name
(3E,5R)-3-[[(1R,2S,4aR,6S,8aS)-1,3,6-trimethyl-2-[(1E,3E)-penta-1,3-dienyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]-5-(hydroxymethyl)-1-methylpyrrolidine-2,4-dione

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78440076	ChemSpider