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CHEBI:225648 - Beticolin 3

ChEBI IDCHEBI:225648
ChEBI NameBeticolin 3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H23ClO14
Net Charge0
Average Mass654.964
Monoisotopic Mass654.07763
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)C4OC43CO)C(O)=C1C(=O)CC[C@H]2O
InChIInChI=1S/C31H23ClO14/c1-44-28(43)31-12(37)5-4-11(36)17(31)22(39)16-23(40)20(32)8-6-29-19(21(38)14-9(34)2-3-10(35)15(14)26(29)42)24(41)18(13(8)25(16)45-31)30(7-33)27(29)46-30/h2-3,12,18,27,33-35,37-40H,4-7H2,1H3/t12-,18-,27?,29+,30?,31+/m1/s1
InChIKeyWYIYPNATROIODQ-KEZLSOLDSA-N
Species of MetaboliteComponentSourceComments
Cercospora beticola (ncbitaxon:122368) - DOI (10.1016/s0040-4039(00)60324-6)
ChEBI Ontology
Outgoing Relation(s)
Beticolin 3 (CHEBI:225648) is a xanthenes (CHEBI:38835)
IUPAC Name 
methyl (1R,12R,13R,17S)-4-chloro-5,7,12,20,22,25-hexahydroxy-30-(hydroxymethyl)-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
78441231ChemSpider