3-(2-Glucosyloxy-4-methoxyphenyl)propanoic acid
PubChem CID: 11100427
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| Compound Synonyms | 477873-63-5, 3-(2-Glucosyloxy-4-methoxyphenyl)propanoic acid, 3-(2-Glucosyloxy-4-, methoxyphenyl)propanoic acid, 3-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid, 2-O-, A-D-Glucosyloxy-4-methoxybenzene propanoic acid, 3-(2-Glucosyloxy-4- Methoxyphenyl)propanoic acid, MEGxp0_000145, ACon1_000114, DTXSID20904192, CHEBI:189457, C16H22O9, AKOS040761051, FS-8821, NCGC00180868-01, NCGC00180868-02, DA-60183, HY-134663, CS-0147027, NS00097553, BRD-K26882894-001-01-3, 3-[2-(beta-D-Glucopyranosyloxy)-4-methoxyphenyl]propanoic acid, NCGC00180868-02_C16H22O9_3-[2-(beta-D-Glucopyranosyloxy)-4-methoxyphenyl]propanoic acid, 3-(4-methoxy-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoic acid |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 432.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | -0.8 |
| Molecular Formula | C16H22O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LIVNOUBJFOXZOR-YMILTQATSA-N |
| Fcsp3 | 0.5625 |
| Logs | -1.296 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.433 |
| Compound Name | 3-(2-Glucosyloxy-4-methoxyphenyl)propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 358.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 358.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1994770000000003 |
| Inchi | InChI=1S/C16H22O9/c1-23-9-4-2-8(3-5-12(18)19)10(6-9)24-16-15(22)14(21)13(20)11(7-17)25-16/h2,4,6,11,13-17,20-22H,3,5,7H2,1H3,(H,18,19)/t11-,13-,14+,15-,16-/m1/s1 |
| Smiles | COC1=CC(=C(C=C1)CCC(=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 |
- 1. Outgoing r'ship
FOUND_INto/from Polypodiodes Formosana (Plant) Rel Props:Source_db:cmaup_ingredients