Penispirozine D (CHEBI:224570)

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CHEBI:224570 - Penispirozine D

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ChEBI ID	CHEBI:224570
ChEBI Name	Penispirozine D
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C20H22N2O8S
Net Charge	0
Average Mass	450.469
Monoisotopic Mass	450.10969
SMILES	COc1ccc(C=C2NC(=O)[C@@]3(C[C@]4(O)[C@@H](C=C[C@@H](O)[C@@H]4O)S3)NC2=O)c(O)c1OC
InChI	InChI=1S/C20H22N2O8S/c1-29-12-5-3-9(14(24)15(12)30-2)7-10-17(26)22-20(18(27)21-10)8-19(28)13(31-20)6-4-11(23)16(19)25/h3-7,11,13,16,23-25,28H,8H2,1-2H3,(H,21,27)(H,22,26)/t11-,13-,16+,19+,20+/m1/s1
InChIKey	UYJRZLAFNMFNOF-JKRAONCPSA-N

Species of Metabolite	Component	Source	Comments
Penicillium (ncbitaxon:5073)	-	PubMed (32816473)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Penispirozine D (CHEBI:224570) is a N-acyl-amino acid (CHEBI:51569)

IUPAC Name
(2S,3aR,4S,5R,7aR)-3a,4,5-trihydroxy-6'-[(2-hydroxy-3,4-dimethoxyphenyl)methylidene]spiro[3,4,5,7a-tetrahydro-1-benzothiophene-2,3'-piperazine]-2',5'-dione