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CHEBI:222404 - Applanatumin A

ChEBI IDCHEBI:222404
ChEBI NameApplanatumin A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC32H30O12
Net Charge0
Average Mass606.580
Monoisotopic Mass606.17373
SMILESO=CC1=C[C@@H]2C[C@](CC(=O)c3cc(O)ccc3O)(C(=O)O)[C@H](O)[C@]([C@@H]3CC[C@@H](C(=O)O)[C@]34Oc3ccc(O)cc3C4=O)(C1)C2
InChIInChI=1S/C32H30O12/c33-14-16-7-15-10-30(12-16,28(41)31(11-15,29(42)43)13-23(37)19-8-17(34)1-4-22(19)36)25-6-3-21(27(39)40)32(25)26(38)20-9-18(35)2-5-24(20)44-32/h1-2,4-5,7-9,14-15,21,25,28,34-36,41H,3,6,10-13H2,(H,39,40)(H,42,43)/t15-,21-,25-,28+,30-,31+,32-/m0/s1
InChIKeyFJKXTYHCAANBDR-LZVHQSEYSA-N
Species of MetaboliteComponentSourceComments
Ganoderma applanatum (ncbitaxon:29884) - PubMed (25706347)
ChEBI Ontology
Outgoing Relation(s)
Applanatumin A (CHEBI:222404) is a aromatic ketone (CHEBI:76224)
IUPAC Name 
(1'R,2R,3'S)-3'-[(1S,5S,7R,8R)-7-carboxy-7-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3-ormyl-8-hydroxy-1-bicyclo[3.3.1]non-3-enyl]-5-hydroxy-3-oxospiro[1-benzouran-2,2'-cyclopentane]-1'-carboxylic acid
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