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CHEBI:223755 - Secalonic acid

ChEBI IDCHEBI:223755
ChEBI NameSecalonic acid
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SubmitterMetaboLights
DownloadsMolfile
FormulaC32H30O14
Net Charge0
Average Mass638.578
Monoisotopic Mass638.16356
SMILESCOC(=O)[C@]12Oc3c(-c4ccc(O)c5c4O[C@@]4(C(=O)OC)C(=C5O)C(=O)C[C@@H](C)[C@@H]4O)ccc(O)c3C(O)=C1C(=O)C[C@@H](C)[C@@H]2O
InChIInChI=1S/C32H30O14/c1-11-9-17(35)21-23(37)19-15(33)7-5-13(25(19)45-31(21,27(11)39)29(41)43-3)14-6-8-16(34)20-24(38)22-18(36)10-12(2)28(40)32(22,30(42)44-4)46-26(14)20/h5-8,11-12,27-28,33-34,37-40H,9-10H2,1-4H3/t11-,12-,27+,28+,31+,32+/m1/s1
InChIKeyKJWBDLZJSUSOLZ-ZKHWAINJSA-N
Species of MetaboliteComponentSourceComments
Aspergillus ochraceus (ncbitaxon:40380) - PubMed (5544365)
ChEBI Ontology
Outgoing Relation(s)
Secalonic acid (CHEBI:223755) is a xanthenes (CHEBI:38835)
IUPAC Name 
methyl (3R,4S,4aS)-5-[(5S,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
78437731ChemSpider