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SummaryGeometryRelated PDB entries

T8B

Summary
Name:Thermorubin
Synonyms:{12-hydroxy-9-[(2Z)-3-hydroxy-3-(2-hydroxyphenyl)prop-2-enoyl]-10,11-dimethoxy-3-(methoxycarbonyl)-1-oxo-1H-naphtho[2,3-g]isochromen-8-yl}acetic acid
Formula:C32 H24 O12
Formal charge:0
Formula weight:600.526 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01{12-hydroxy-9-[(2Z)-3-hydroxy-3-(2-hydroxyphenyl)prop-2-enoyl]-10,11-dimethoxy-3-(methoxycarbonyl)-1-oxo-1H-naphtho[2,3-g]isochromen-8-yl}acetic acid
OpenEye OEToolkits1.7.62-[9-[(Z)-3-(2-hydroxyphenyl)-3-oxidanyl-prop-2-enoyl]-10,11-dimethoxy-3-methoxycarbonyl-12-oxidanyl-1-oxidanylidene-naphtho[3,2-g]isochromen-8-yl]ethanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(OC)C=5OC(=O)c4c(O)c3c(OC)c2c(OC)c(C(=O)\C=C(/O)c1ccccc1O)c(cc2cc3cc4C=5)CC(=O)O
InChIInChI1.03InChI=1S/C32H24O12/c1-41-29-24(21(35)13-20(34)18-6-4-5-7-19(18)33)17(12-23(36)37)10-15-8-14-9-16-11-22(31(39)43-3)44-32(40)26(16)28(38)25(14)30(42-2)27(15)29/h4-11,13,33-34,38H,12H2,1-3H3,(H,36,37)/b20-13-
InChIKeyInChI1.03GGEDVBUCHDZLTH-MOSHPQCFSA-N
SMILES_CANONICALCACTVS3.370COC(=O)C1=Cc2cc3cc4cc(CC(O)=O)c(C(=O)\C=C(/O)c5ccccc5O)c(OC)c4c(OC)c3c(O)c2C(=O)O1
SMILESCACTVS3.370COC(=O)C1=Cc2cc3cc4cc(CC(O)=O)c(C(=O)C=C(O)c5ccccc5O)c(OC)c4c(OC)c3c(O)c2C(=O)O1
SMILES_CANONICALOpenEye OEToolkits1.7.6COc1c2c(cc3c1c(c(c(c3)CC(=O)O)C(=O)/C=C(/c4ccccc4O)\O)OC)cc5c(c2O)C(=O)OC(=C5)C(=O)OC
SMILESOpenEye OEToolkits1.7.6COc1c2c(cc3c1c(c(c(c3)CC(=O)O)C(=O)C=C(c4ccccc4O)O)OC)cc5c(c2O)C(=O)OC(=C5)C(=O)OC

221051

PDB entries from 2024-06-12

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