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CHEBI:206212 - Ergochrome AB(4,4')

ChEBI IDCHEBI:206212
ChEBI NameErgochrome AB(4,4')
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H30O14
Net Charge0
Average Mass638.578
Monoisotopic Mass638.16356
SMILESCOC(=O)[C@]12Oc3ccc(-c4ccc5c(c4O)C(O)=C4C(=O)C[C@H](C)[C@H](O)[C@]4(C(=O)OC)O5)c(O)c3C(O)=C1C(=O)C[C@@H](C)[C@@H]2O
InChIInChI=1S/C32H30O14/c1-11-9-15(33)21-25(37)19-17(45-31(21,27(11)39)29(41)43-3)7-5-13(23(19)35)14-6-8-18-20(24(14)36)26(38)22-16(34)10-12(2)28(40)32(22,46-18)30(42)44-4/h5-8,11-12,27-28,35-40H,9-10H2,1-4H3/t11-,12+,27-,28-,31+,32-/m0/s1
InChIKeyNFZJAYYORNVZNI-PBAWWTFPSA-N
Species of MetaboliteComponentSourceComments
Penicillium oxalicum (ncbitaxon:69781) - DOI (10.1016/0040-4020(70)85006-2)
ChEBI Ontology
Outgoing Relation(s)
Ergochrome AB(4,4') (CHEBI:206212) is a xanthenes (CHEBI:38835)
IUPAC Name 
methyl (3S,4S,4aR)-7-[(5S,6R,10aS)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate