Scopulamide (CHEBI:202841)

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CHEBI:202841 - Scopulamide

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ChEBI ID	CHEBI:202841
ChEBI Name	Scopulamide
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C16H21NO6
Net Charge	0
Average Mass	323.345
Monoisotopic Mass	323.13689
SMILES	CCCC(=O)c1c(C)cc(C(=O)N[C@@H](CO)C(=O)O)cc1OC
InChI	InChI=1S/C16H21NO6/c1-4-5-12(19)14-9(2)6-10(7-13(14)23-3)15(20)17-11(8-18)16(21)22/h6-7,11,18H,4-5,8H2,1-3H3,(H,17,20)(H,21,22)/t11-/m0/s1
InChIKey	UERRLUZGPOHSRG-NSHDSACASA-N

Species of Metabolite	Component	Source	Comments
Scopulariopsisspecies (ncbitaxon:2006378)	-	DOI (10.1016/j.tet.2016.03.073)

Roles Classification

Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base).

ChEBI Ontology

Outgoing Relation(s)
	Scopulamide (CHEBI:202841) is a N-acyl-amino acid (CHEBI:51569)

IUPAC Name
(2S)-2-[(4-butanoyl-3-methoxy-5-methylbenzoyl)amino]-3-hydroxypropanoic acid

Manual Xrefs	Databases
58196697	ChemSpider