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CHEBI:224557 - Penispirozine A

ChEBI IDCHEBI:224557
ChEBI NamePenispirozine A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H20N2O8S
Net Charge0
Average Mass448.453
Monoisotopic Mass448.09404
SMILESCOc1ccc(C=C2NC(=O)[C@@]34C[C@]5(O)[C@@H](C=C[C@@H](O)[C@@H]5ON3C2=O)S4)c(O)c1OC
InChIInChI=1S/C20H20N2O8S/c1-28-12-5-3-9(14(24)15(12)29-2)7-10-17(25)22-20(18(26)21-10)8-19(27)13(31-20)6-4-11(23)16(19)30-22/h3-7,11,13,16,23-24,27H,8H2,1-2H3,(H,21,26)/t11-,13-,16+,19+,20+/m1/s1
InChIKeyHHVBNMJIUHMSJK-JKRAONCPSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (32816473)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Penispirozine A (CHEBI:224557) is a N-acyl-amino acid (CHEBI:51569)
IUPAC Name 
(1S,8S,9R,12R,13R)-9,13-dihydroxy-4-[(2-hydroxy-3,4-dimethoxyphenyl)methylidene]-7-oxa-15-thia-3,6-diazatetracyclo[10.2.1.01,6.08,13]pentadec-10-ene-2,5-dione