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CHEBI:203129 - Cebetin A

ChEBI IDCHEBI:203129
ChEBI NameCebetin A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC31H23ClO13
Net Charge0
Average Mass638.965
Monoisotopic Mass638.08272
SMILESCOC(=O)[C@]12Oc3c(c(O)c(Cl)c4c3[C@H]3C(=O)C5=C(O)c6c(O)ccc(O)c6C(=O)[C@]5(C4)[C@@H]4O[C@]34C)C(O)=C1C(=O)CC[C@@H]2O
InChIInChI=1S/C31H23ClO13/c1-29-18-13-8(7-30(27(29)45-29)19(24(18)40)21(37)14-9(33)3-4-10(34)15(14)26(30)41)20(32)23(39)16-22(38)17-11(35)5-6-12(36)31(17,28(42)43-2)44-25(13)16/h3-4,12,18,27,33-34,36-39H,5-7H2,1-2H3/t12-,18-,27+,29+,30+,31+/m0/s1
InChIKeyCLUNURVHNUJGKK-OPVCFKICSA-N
Species of MetaboliteComponentSourceComments
Cercospora beticola (ncbitaxon:122368) - DOI (10.1021/ja00041a009)
ChEBI Ontology
Outgoing Relation(s)
Cebetin A (CHEBI:203129) is a xanthenes (CHEBI:38835)
IUPAC Name 
methyl (1S,12S,13S,17R,28S,30R)-4-chloro-5,7,12,20,22,25-hexahydroxy-30-methyl-9,18,27-trioxo-14,29-dioxaoctacyclo[15.10.3.01,19.03,16.06,15.08,13.021,26.028,30]triaconta-3(16),4,6(15),7,19,21,23,25-octaene-13-carboxylate
Manual XrefsDatabases
78442564ChemSpider