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SummaryGeometryRelated PDB entries

PUQ

Summary
Name:pelargonidin 3-O-beta-D-glucoside
Synonyms:(2~{S},3~{R},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-[[2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)-2~{H}-chromen-3-yl]oxy]oxane-3,4,5-triol
Formula:C21 H22 O10
Formal charge:0
Formula weight:434.393 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7(2~{S},3~{R},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-[[2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)-2~{H}-chromen-3-yl]oxy]oxane-3,4,5-triol

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C21H22O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-28H,8H2/t16-,17-,18+,19-,20?,21+/m0/s1
InChIKeyInChI1.03SNGNSJWVINEVCL-FGWZRKRKSA-N
SMILES_CANONICALCACTVS3.385OC[C@@H]1O[C@@H](OC2=Cc3c(O)cc(O)cc3O[C@H]2c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]1O
SMILESCACTVS3.385OC[CH]1O[CH](OC2=Cc3c(O)cc(O)cc3O[CH]2c4ccc(O)cc4)[CH](O)[CH](O)[CH]1O
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(ccc1C2C(=Cc3c(cc(cc3O2)O)O)O[C@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O
SMILESOpenEye OEToolkits2.0.7c1cc(ccc1C2C(=Cc3c(cc(cc3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O

222415

數據於2024-07-10公開中

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