CHEBI:224590 - Penispirozine H

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ChEBI Name Penispirozine H
ChEBI ID CHEBI:224590
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C21H24N2O9
Net Charge 0
Average Mass 448.428
Monoisotopic Mass 448.14818
InChI InChI=1S/C21H24N2O9/c1-23-11(8-10-4-6-13(30-2)16(31-3)15(10)25)18(27)22-21(19(23)28)9-20(29)14(32-21)7-5-12(24)17(20)26/h4-8,12,14,17,24-26,29H,9H2,1-3H3,(H,22,27)/t12-,14-,17+,20+,21+/m1/s1
InChIKey HCKQCACCKTUAQG-DIAALFMGSA-N
SMILES O=C1N[C@@]2(O[C@@H]3C=C[C@H]([C@@H]([C@@]3(C2)O)O)O)C(=O)N(C1=CC4=C(O)C(OC)=C(OC)C=C4)C
Metabolite of Species Details
Penicillium (NCBI:txid5073) See: PubMed
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Penispirozine H (CHEBI:224590) 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]-1'-methylspiro[3,4,5,7a-tetrahydro-1-benzouran-2,3'-piperazine]-2',5'-dione