P53

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Summary

Name:2-(hydroxymethyl)phenyl 6-O-phosphono-beta-D-glucopyranoside
Synonyms:Salicin-6-phosphate
2-(hydroxymethyl)phenyl 6-O-phosphono-beta-D-glucoside; 2-(hydroxymethyl)phenyl 6-O-phosphono-D-glucoside; 2-(hydroxymethyl)phenyl 6-O-phosphono-glucoside
Formula:C13 H19 O10 P
Formal charge:0
Molecular weight:366.258 Da
Component type:D-saccharide

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-(hydroxymethyl)phenyl 6-O-phosphono-beta-D-glucopyranoside
OpenEye OEToolkits1.7.6[(2R,3S,4S,5R,6S)-6-[2-(hydroxymethyl)phenoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methyl dihydrogen phosphate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=P(O)(O)OCC2OC(Oc1c(cccc1)CO)C(O)C(O)C2O
InChIInChI1.03InChI=1S/C13H19O10P/c14-5-7-3-1-2-4-8(7)22-13-12(17)11(16)10(15)9(23-13)6-21-24(18,19)20/h1-4,9-17H,5-6H2,(H2,18,19,20)/t9-,10-,11+,12-,13-/m1/s1
InChIKeyInChI1.03FSJKOMDYZYBBLV-UJPOAAIJSA-N
SMILES_CANONICALCACTVS3.370OCc1ccccc1O[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O
SMILESCACTVS3.370OCc1ccccc1O[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]2O
SMILES_CANONICALOpenEye OEToolkits1.7.6c1ccc(c(c1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O
SMILESOpenEye OEToolkits1.7.6c1ccc(c(c1)CO)OC2C(C(C(C(O2)COP(=O)(O)O)O)O)O
167518
PDB entries from 2020-08-12