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CHEBI:216304 - Peniciadametizine B

ChEBI IDCHEBI:216304
ChEBI NamePeniciadametizine B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H26N2O9S
Net Charge0
Average Mass494.522
Monoisotopic Mass494.13590
SMILESCOc1ccc(/C=C2/C(=O)N3O[C@H]4[C@H](O)C=C[C@@H](O)[C@@]4(O)C[C@@]3(SC)C(=O)N2C)c(O)c1OC
InChIInChI=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
InChIKeyHBXKCYHTTYDURW-WDJDBVHOSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (26058014)
ChEBI Ontology
Outgoing Relation(s)
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
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35517062ChemSpider