Sorbicillactone B (CHEBI:203077)

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CHEBI:203077 - Sorbicillactone B

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ChEBI ID	CHEBI:203077
ChEBI Name	Sorbicillactone B
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C21H25NO8
Net Charge	0
Average Mass	419.430
Monoisotopic Mass	419.15802
SMILES	C/C=C/CCC(=O)C1=C(O)C(C)=C(O)[C@@]2(C)OC(=O)[C@@](C)(NC(=O)/C=C/C(=O)O)[C@@H]12
InChI	InChI=1S/C21H25NO8/c1-5-6-7-8-12(23)15-16(27)11(2)18(28)21(4)17(15)20(3,19(29)30-21)22-13(24)9-10-14(25)26/h5-6,9-10,17,27-28H,7-8H2,1-4H3,(H,22,24)(H,25,26)/b6-5+,10-9+/t17-,20+,21+/m1/s1
InChIKey	FBHQVVAZJLEQBG-NVZCPQDISA-N

Species of Metabolite	Component	Source	Comments
Penicillium chrysogenum (ncbitaxon:5076)	-	DOI (10.1016/j.tet.2005.05.026)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Sorbicillactone B (CHEBI:203077) is a N-acyl-amino acid (CHEBI:51569)

IUPAC Name
(E)-4-[[(3S,3aR,7aS)-4-[(E)-hex-4-enoyl]-5,7-dihydroxy-3,6,7a-trimethyl-2-oxo-3aH-1-benzouran-3-yl]amino]-4-oxobut-2-enoic acid

Manual Xrefs	Databases
9593585	ChemSpider