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Protocatechuic acid 4-glucoside

PubChem CID: 91309592

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Compound Synonyms Protocatechuic acid 4-O-beta-glucoside, Protocatechuic acid 4-glucoside, 3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid, 7361-59-3, 3-hydroxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybenzoic acid, Protocatechuate 4-glucoside, CHEBI:176459, FS-10618, 4-(beta-d-glucopyranosyloxy)-3-hydroxybenzoic acid
Topological Polar Surface Area 157.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 22.0
Isotope Atom Count 0.0
Molecular Complexity 390.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name 3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
Prediction Hob 0.0
Xlogp -1.8
Molecular Formula C13H16O9
Prediction Swissadme 0.0
Inchi Key HFFREILXLCWCQH-BZNQNGANSA-N
Fcsp3 0.4615384615384615
Logs -1.251
Rotatable Bond Count 4.0
Logd -0.279
Compound Name Protocatechuic acid 4-glucoside
Prediction Hob Swissadme 0.0
Exact Mass 316.079
Formal Charge 0.0
Monoisotopic Mass 316.079
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 316.26
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -0.8692425818181818
Inchi InChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-7-2-1-5(12(19)20)3-6(7)15/h1-3,8-11,13-18H,4H2,(H,19,20)/t8-,9-,10+,11-,13-/m1/s1
Smiles C1=CC(=C(C=C1C(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Nring 2.0
Defined Bond Stereocenter Count 0.0