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P1S

Summary
Name:(6AR,12AR)-3-(HYDROXYMETHYL)-6H-[1,3]DIOXOLO[5,6][1]BENZOFURO[3,2-C]CHROMEN-6A(12AH)-OL
Synonyms:PISATIN
Formula:C17 H14 O6
Formal charge:0
Formula weight:314.289 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(6aR,12aR)-3-(hydroxymethyl)-6H-[1,3]dioxolo[5,6][1]benzofuro[3,2-c]chromen-6a(12aH)-ol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O3c2cc1OCOc1cc2C4(O)C3c5ccc(cc5OC4)CO
SMILES_CANONICALCACTVS3.341OCc1ccc2[C@H]3Oc4cc5OCOc5cc4[C@@]3(O)COc2c1
SMILESCACTVS3.341OCc1ccc2[CH]3Oc4cc5OCOc5cc4[C]3(O)COc2c1
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc2c(cc1CO)OC[C@]3([C@@H]2Oc4c3cc5c(c4)OCO5)O
SMILESOpenEye OEToolkits1.5.0c1cc2c(cc1CO)OCC3(C2Oc4c3cc5c(c4)OCO5)O
InChIInChI1.03InChI=1S/C17H14O6/c18-6-9-1-2-10-12(3-9)20-7-17(19)11-4-14-15(22-8-21-14)5-13(11)23-16(10)17/h1-5,16,18-19H,6-8H2/t16-,17+/m1/s1
InChIKeyInChI1.03JIYYREVJSFXTSG-SJORKVTESA-N

221051

PDB entries from 2024-06-12

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