beta-D-Glucopyranoside, methyl, 4,6-bis(3,4,5-trihydroxybenzoate)
PubChem CID: 11972411
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| Compound Synonyms | 88847-08-9, ((2R,3S,4R,5R,6R)-4,5-dihydroxy-6-methoxy-3-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate, [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-methoxy-3-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate, DTXSID201179406, beta-D-Glucopyranoside, methyl, 4,6-bis(3,4,5-trihydroxybenzoate), I(2)-D-Glucopyranoside, methyl, 4,6-bis(3,4,5-trihydroxybenzoate) |
|---|---|
| Topological Polar Surface Area | 233.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 711.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-methoxy-3-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C21H22O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BTSUIPCMGZHMNV-MVHGGMCBSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -1.887 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.037 |
| Compound Name | beta-D-Glucopyranoside, methyl, 4,6-bis(3,4,5-trihydroxybenzoate) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.101 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 498.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.485650885714287 |
| Inchi | InChI=1S/C21H22O14/c1-32-21-17(29)16(28)18(35-20(31)8-4-11(24)15(27)12(25)5-8)13(34-21)6-33-19(30)7-2-9(22)14(26)10(23)3-7/h2-5,13,16-18,21-29H,6H2,1H3/t13-,16-,17-,18-,21-/m1/s1 |
| Smiles | CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erigeron Breviscapus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sanguisorba Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients