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CHEBI:201074 - Hirtusneanine

ChEBI IDCHEBI:201074
ChEBI NameHirtusneanine
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SubmitterMetaboLights
DownloadsMolfile
FormulaC34H36O13
Net Charge0
Average Mass652.649
Monoisotopic Mass652.21559
SMILESCOC(=O)[C@@]12Oc3cc(C)c(-c4c(C)cc5c(c4O)C(O)=C4C(=O)C[C@@H](C)[C@@H](O)[C@@]4(CO)O5)c(O)c3C(O)=C1C(=O)[C@H](C)[C@@H](C)[C@@H]2O
InChIInChI=1S/C34H36O13/c1-11-8-17-21(28(40)23-16(36)7-13(3)30(42)33(23,10-35)46-17)26(38)19(11)20-12(2)9-18-22(27(20)39)29(41)24-25(37)14(4)15(5)31(43)34(24,47-18)32(44)45-6/h8-9,13-15,30-31,35,38-43H,7,10H2,1-6H3/t13-,14-,15-,30-,31+,33+,34-/m1/s1
InChIKeyMEZQVDOVJZCSEH-FIRGKESSSA-N
Species of MetaboliteComponentSourceComments
Usnea hirta (ncbitaxon:192177) - PubMed (17822296)
ChEBI Ontology
Outgoing Relation(s)
Hirtusneanine (CHEBI:201074) is a xanthenes (CHEBI:38835)
IUPAC Name 
methyl (2R,3R,4S,4aR)-7-[(5R,6R,10aR)-1,5,9-trihydroxy-10a-(hydroxymethyl)-3,6-dimethyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-4,8,9-trihydroxy-2,3,6-trimethyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
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