CHEBI:206447 - Penicisulfuranol E

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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 Penicisulfuranol E
ChEBI ID CHEBI:206447
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C23H28N2O9S2
Net Charge 0
Average Mass 540.600
Monoisotopic Mass 540.12362
InChI InChI=1S/C23H28N2O9S2/c1-24-19(28)22(36-5)10-21(30)14(27)9-7-12(26)17(21)34-25(22)20(29)23(24)18(35-4)11-6-8-13(31-2)16(32-3)15(11)33-23/h6-9,12,14,17-18,26-27,30H,10H2,1-5H3/t12-,14-,17+,18-,21+,22-,23+/m1/s1
InChIKey NBQWNKSLYYEGEL-IXFSHVHNSA-N
SMILES S([C@]12N(O[C@H]3[C@H](O)C=C[C@H]([C@]3(C1)O)O)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 Penicisulfuranol E (CHEBI:206447) has functional parent α-amino acid (CHEBI:33704)
Penicisulfuranol E (CHEBI:206447) is a organonitrogen compound (CHEBI:35352)
Penicisulfuranol E (CHEBI:206447) is a organooxygen compound (CHEBI:36963)
IUPAC Name
(2R,3R,6'aS,7'R,10'R,10'aS,11'aR)-7',10',10'a-trihydroxy-6,7-dimethoxy-2'-methyl-3,11'a-bis(methylsulanyl)spiro[3H-1-benzouran-2,3'-6a,7,10,11-tetrahydropyrazino[1,2-b][1,2]benzoxazine]-1',4'-dione
Manual Xref Database
60958462 ChemSpider
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