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CHEBI:206447 - Penicisulfuranol E

ChEBI IDCHEBI:206447
ChEBI NamePenicisulfuranol E
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SubmitterMetaboLights
DownloadsMolfile
FormulaC23H28N2O9S2
Net Charge0
Average Mass540.616
Monoisotopic Mass540.12362
SMILESCOc1ccc2c(c1OC)O[C@]1(C(=O)N3O[C@H]4[C@H](O)C=C[C@@H](O)[C@@]4(O)C[C@@]3(SC)C(=O)N1C)[C@@H]2SC
InChIInChI=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
InChIKeyNBQWNKSLYYEGEL-IXFSHVHNSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (27992183)
ChEBI Ontology
Outgoing Relation(s)
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
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