3-(beta-D-Glucopyranosyloxy)-4,5-dihydroxybenzoic acid
PubChem CID: 101683334
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| Compound Synonyms | 91984-84-8, 3,4-dihydroxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybenzoic acid, 3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid, 3-(beta-D-Glucopyranosyloxy)-4,5-dihydroxybenzoic acid, DTXSID601222194, 3,4-Dihydroxy-5-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)benzoic acid, CS-0457999, Gallic acid 3-O-beta-D-glucopyranoside, Min., Gallic acid 3-O-beta-D-glucopyranoside, Min. 95%, 3-(, A-D-Glucopyranosyloxy)-4,5-dihydroxybenzoic acid, 3-(Beta-d-glucopyranosyloxy)-4,5-dihydroxy-benzoic acid, 3-(I(2)-D-Glucopyranosyloxy)-4,5-dihydroxybenzoic acid, 3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid |
|---|---|
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 418.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Molecular Formula | C13H16O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XRCRYNCPNYQMOB-JEUROIALSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -1.043 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.484 |
| Compound Name | 3-(beta-D-Glucopyranosyloxy)-4,5-dihydroxybenzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.074 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 332.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.7706616782608696 |
| Inchi | InChI=1S/C13H16O10/c14-3-7-9(17)10(18)11(19)13(23-7)22-6-2-4(12(20)21)1-5(15)8(6)16/h1-2,7,9-11,13-19H,3H2,(H,20,21)/t7-,9-,10+,11-,13-/m1/s1 |
| Smiles | C1=C(C=C(C(=C1O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aspidosperma Olivaceum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Felicia Wrightii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Helichrysum Cymosum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Litsea Lancifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Magnolia Biloba (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Mentha Gattefossei (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Meryta Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients