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CHEBI:226891 - Ent-secalonic acid I

ChEBI IDCHEBI:226891
ChEBI NameEnt-secalonic acid I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H28O14
Net Charge0
Average Mass636.562
Monoisotopic Mass636.14791
SMILESCOC(=O)c1c(O)c(C)cc(O)c1C(=O)c1c(O)ccc(-c2ccc(O)c3c2O[C@@]2(C(=O)OC)C(=C3O)C(=O)C[C@@H](C)[C@@H]2O)c1O
InChIInChI=1S/C32H28O14/c1-11-9-17(35)19(22(24(11)37)30(42)44-3)26(39)20-15(33)7-5-13(25(20)38)14-6-8-16(34)21-27(40)23-18(36)10-12(2)29(41)32(23,31(43)45-4)46-28(14)21/h5-9,12,29,33-35,37-38,40-41H,10H2,1-4H3/t12-,29+,32+/m1/s1
InChIKeyTXVLIGZAVWOOKS-ODPCQGFPSA-N
Species of MetaboliteComponentSourceComments
Orbiocrella (ncbitaxon:1105339) - DOI (10.1016/j.tet.2019.130646)
ChEBI Ontology
Outgoing Relation(s)
Ent-secalonic acid I (CHEBI:226891) is a xanthenes (CHEBI:38835)
IUPAC Name 
methyl (3R,4S,4aS)-5-[3-(3,6-dihydroxy-2-methoxycarbonyl-4-methylbenzoyl)-2,4-dihydroxyphenyl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate