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7OU

Summary
Name:6-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7-oxidanyl-chromen-2-one
Synonyms:Esculin
Formula:C15 H16 O9
Formal charge:0
Formula weight:340.282 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.76-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7-oxidanyl-chromen-2-one

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
InChIKeyInChI1.03XHCADAYNFIFUHF-TVKJYDDYSA-N
SMILES_CANONICALCACTVS3.385OC[C@H]1O[C@@H](Oc2cc3C=CC(=O)Oc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O
SMILESCACTVS3.385OC[CH]1O[CH](Oc2cc3C=CC(=O)Oc3cc2O)[CH](O)[CH](O)[CH]1O
SMILES_CANONICALOpenEye OEToolkits2.0.7c1c2c(cc(c1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC(=O)C=C2
SMILESOpenEye OEToolkits2.0.7c1c2c(cc(c1OC3C(C(C(C(O3)CO)O)O)O)O)OC(=O)C=C2

225158

PDB entries from 2024-09-18

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