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CHEBI:211090 - Preubetaomerin I

ChEBI IDCHEBI:211090
ChEBI NamePreubetaomerin I
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SubmitterMetaboLights
DownloadsMolfile
FormulaC21H14O8
Net Charge0
Average Mass394.335
Monoisotopic Mass394.06887
SMILESCO[C@@H]1CC(=O)c2cccc3c2[C@@]12Oc1ccc(O)c4c1[C@](O3)(O2)[C@@H]1O[C@@H]1C4=O
InChIInChI=1S/C21H14O8/c1-25-13-7-10(23)8-3-2-4-11-15(8)20(13)27-12-6-5-9(22)14-16(12)21(28-11,29-20)19-18(26-19)17(14)24/h2-6,13,18-19,22H,7H2,1H3/t13-,18-,19-,20-,21+/m1/s1
InChIKeyNVGIJVUQQFDOAD-HJSZTXSCSA-N
ChEBI Ontology
Outgoing Relation(s)
Preubetaomerin I (CHEBI:211090) is a tetralins (CHEBI:36786)
IUPAC Name 
(1S,2R,4S,12S,13R)-7-hydroxy-13-methoxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaene-5,15-dione
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8583742ChemSpider