(2E)-3-(4-{[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-(sulfooxy)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoic acid
PubChem CID: 121232654
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| Compound Synonyms | G(8-O-4)FA Sulfate, (2E)-3-(4-{[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-(sulfooxy)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoic acid, CHEBI:91206, Q27163125 |
|---|---|
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 720.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-[4-[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-sulfooxypropan-2-yl]oxy-3-methoxyphenyl]prop-2-enoic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Is Pains | False |
| Molecular Formula | C20H22O11S |
| Prediction Swissadme | 0.0 |
| Inchi Key | DYRUQHNXUJVUOG-XBXARRHUSA-N |
| Fcsp3 | 0.25 |
| Rotatable Bond Count | 11.0 |
| Compound Name | (2E)-3-(4-{[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-(sulfooxy)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.088 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 470.088 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 470.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1147024000000005 |
| Inchi | InChI=1S/C20H22O11S/c1-28-16-10-13(5-6-14(16)22)20(31-32(25,26)27)18(11-21)30-15-7-3-12(4-8-19(23)24)9-17(15)29-2/h3-10,18,20-22H,11H2,1-2H3,(H,23,24)(H,25,26,27)/b8-4+ |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)O)OC(CO)C(C2=CC(=C(C=C2)O)OC)OS(=O)(=O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arabidopsis Thaliana (Plant) Rel Props:Source_db:cmaup_ingredients