CHEBI:199361 - Peniciadametizine A

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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 A
ChEBI ID CHEBI:199361
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C23H26N2O7S2
Net Charge 0
Average Mass 506.590
Monoisotopic Mass 506.11814
InChI InChI=1S/C23H26N2O7S2/c1-24-20(27)22(34-5)11-12-7-6-8-14(26)16(12)32-25(22)21(28)23(24)19(33-4)13-9-10-15(29-2)18(30-3)17(13)31-23/h6-10,14,16,19,26H,11H2,1-5H3/t14-,16-,19-,22-,23+/m1/s1
InChIKey UJQYDWBSIBUUKS-KSVPPNQKSA-N
SMILES S([C@]12N(O[C@H]3[C@H](O)C=CC=C3C1)C(=O)[C@]4(OC=5C(OC)=C(OC)C=CC5[C@H]4SC)N(C2=O)C)C
Metabolite of Species Details
Penicillium (NCBI:txid5073) See: PubMed
ChEBI Ontology
Outgoing Peniciadametizine A (CHEBI:199361) has functional parent α-amino acid (CHEBI:33704)
Peniciadametizine A (CHEBI:199361) is a organonitrogen compound (CHEBI:35352)
Peniciadametizine A (CHEBI:199361) is a organooxygen compound (CHEBI:36963)
IUPAC Name
(2R,3R,6'aR,7'R,11'aR)-7'-hydroxy-6,7-dimethoxy-2'-methyl-3,11'a-bis(methylsulanyl)spiro[3H-1-benzouran-2,3'-7,11-dihydro-6aH-pyrazino[1,2-b][1,2]benzoxazine]-1',4'-dione
Manual Xref Database
35517061 ChemSpider
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