CHEBI:216304 - Peniciadametizine B

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Peniciadametizine B
ChEBI ID CHEBI:216304
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H26N2O9S
Net Charge 0
Average Mass 494.520
Monoisotopic Mass 494.13590
InChI InChI=1S/C22H26N2O9S/c1-23-12(9-11-5-7-14(31-2)17(32-3)16(11)27)19(28)24-22(34-4,20(23)29)10-21(30)15(26)8-6-13(25)18(21)33-24/h5-9,13,15,18,25-27,30H,10H2,1-4H3/b12-9-/t13-,15-,18+,21+,22-/m1/s1
InChIKey HBXKCYHTTYDURW-WDJDBVHOSA-N
SMILES S([C@]12N(O[C@H]3[C@H](O)C=C[C@H]([C@]3(C1)O)O)C(=O)/C(=C/C4=C(O)C(OC)=C(OC)C=C4)/N(C2=O)C)C
Metabolite of Species Details
Penicillium (NCBI:txid5073) See: PubMed
ChEBI Ontology
Outgoing Peniciadametizine B (CHEBI:216304) is a methoxybenzenes (CHEBI:51683)
Peniciadametizine B (CHEBI:216304) is a phenols (CHEBI:33853)
IUPAC Name
(3Z,6aS,7R,10R,10aS,11aR)-7,10,10a-trihydroxy-3-[(2-hydroxy-3,4-dimethoxyphenyl)methylidene]-2-methyl-11a-methylsulanyl-6a,7,10,11-tetrahydropyrazino[1,2-b][1,2]benzoxazine-1,4-dione
Manual Xref Database
35517062 ChemSpider
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