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CHEBI:221960 - Penicillixanthone B

ChEBI IDCHEBI:221960
ChEBI NamePenicillixanthone B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC32H30O14
Net Charge0
Average Mass638.578
Monoisotopic Mass638.16356
SMILESCOC(=O)[C@]12Oc3ccc(-c4ccc(O)c5c4O[C@@]4(C(=O)OC)C(=C5O)C(=O)C[C@@H](C)[C@H]4O)c(O)c3C(O)=C1C(=O)C[C@@H](C)[C@H]2O
InChIInChI=1S/C32H30O14/c1-11-9-17(35)22-25(38)20-18(45-31(22,27(11)39)29(41)43-3)8-6-13(23(20)36)14-5-7-15(33)19-24(37)21-16(34)10-12(2)28(40)32(21,30(42)44-4)46-26(14)19/h5-8,11-12,27-28,33,36-40H,9-10H2,1-4H3/t11-,12-,27-,28-,31+,32+/m1/s1
InChIKeyMWYDTJPKJVWDTM-FUADOUFMSA-N
Species of MetaboliteComponentSourceComments
Setophoma (ncbitaxon:798159) - PubMed (25574154)
ChEBI Ontology
Outgoing Relation(s)
Penicillixanthone B (CHEBI:221960) is a xanthenes (CHEBI:38835)
IUPAC Name 
methyl (3R,4R,4aS)-7-[(5R,6R,10aS)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
Manual XrefsDatabases
78440293ChemSpider