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CHEBI:199838 - Dermocanarin 3

ChEBI IDCHEBI:199838
ChEBI NameDermocanarin 3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC66H54O20
Net Charge0
Average Mass1167.138
Monoisotopic Mass1166.32084
SMILESCOc1cc(OC)c2c(c1)C(C1C3=C(C(=O)c4c(OC)cc(OC)cc41)c1c(OC)cc4c(c1OC(=O)CC(C)(O)C3)C(=O)c1c(O)cc(C)cc1C4=O)C1=C(C2=O)c2c(OC)cc3c(c2OC(=O)CC(C)(O)C1)C(=O)c1c(O)cc(C)cc1C3=O
InChIInChI=1S/C66H54O20/c1-25-11-31-47(37(67)13-25)59(73)53-33(57(31)71)19-41(83-9)55-51-35(21-65(3,77)23-43(69)85-63(53)55)45(29-15-27(79-5)17-39(81-7)49(29)61(51)75)46-30-16-28(80-6)18-40(82-8)50(30)62(76)52-36(46)22-66(4,78)24-44(70)86-64-54-34(20-42(84-10)56(52)64)58(72)32-12-26(2)14-38(68)48(32)60(54)74/h11-20,45-46,67-68,77-78H,21-24H2,1-10H3
InChIKeyXSMJOWAYUATXHH-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Cortinarius canarius (ncbitaxon:309013) - DOI (10.1039/p19950000645)
ChEBI Ontology
Outgoing Relation(s)
Dermocanarin 3 (CHEBI:199838) is a anthraquinone (CHEBI:22580)
IUPAC Name 
10-(13,21-dihydroxy-5,7,29-trimethoxy-13,23-dimethyl-3,15,19,26-tetraoxo-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(29),2(11),4(9),5,7,17,20(25),21,23,27-decaen-10-yl)-13,21-dihydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(29),2(11),4(9),5,7,17,20(25),21,23,27-decaene-3,15,19,26-tetrone
Manual XrefsDatabases
17298975ChemSpider