(2E)-3-(4-((1,3-dihydroxy-1-(3-methoxy-4-(sulfooxy)phenyl)propan-2-yl)oxy)-3-methoxyphenyl)prop-2-enoic acid
PubChem CID: 121232653
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| Compound Synonyms | CHEBI:91205, (2E)-3-[4-({1,3-dihydroxy-1-[3-methoxy-4-(sulfooxy)phenyl]propan-2-yl}oxy)-3-methoxyphenyl]prop-2-enoic acid, (2E)-3-(4-((1,3-dihydroxy-1-(3-methoxy-4-(sulfooxy)phenyl)propan-2-yl)oxy)-3-methoxyphenyl)prop-2-enoate, (2E)-3-(4-((1,3-dihydroxy-1-(3-methoxy-4-(sulfooxy)phenyl)propan-2-yl)oxy)-3-methoxyphenyl)prop-2-enoic acid, (2E)-3-(4-((1,3-dihydroxy-1-(3-methoxy-4-(sulphooxy)phenyl)propan-2-yl)oxy)-3-methoxyphenyl)prop-2-enoate, (2E)-3-(4-((1,3-dihydroxy-1-(3-methoxy-4-(sulphooxy)phenyl)propan-2-yl)oxy)-3-methoxyphenyl)prop-2-enoic acid, (2E)-3-[4-({1,3-dihydroxy-1-[3-methoxy-4-(sulfooxy)phenyl]propan-2-yl}oxy)-3-methoxyphenyl]prop-2-enoate, (2E)-3-[4-({1,3-dihydroxy-1-[3-methoxy-4-(sulphooxy)phenyl]propan-2-yl}oxy)-3-methoxyphenyl]prop-2-enoate, (2E)-3-[4-({1,3-dihydroxy-1-[3-methoxy-4-(sulphooxy)phenyl]propan-2-yl}oxy)-3-methoxyphenyl]prop-2-enoic acid, (E)-3-(4-(1,3-dihydroxy-1-(3-methoxy-4-sulfooxyphenyl)propan-2-yl)oxy-3-methoxyphenyl)prop-2-enoic acid, (E)-3-[4-[1,3-dihydroxy-1-(3-methoxy-4-sulfooxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoic acid, g(8-O-4)FA sulphate, g(8-O-4)FA sulfuric acid, g(8-O-4)FA sulphuric acid, Q27163124 |
|---|---|
| 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-[1,3-dihydroxy-1-(3-methoxy-4-sulfooxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Is Pains | False |
| Molecular Formula | C20H22O11S |
| Prediction Swissadme | 0.0 |
| Inchi Key | KDEUQTJCZQGNJS-XBXARRHUSA-N |
| Fcsp3 | 0.25 |
| Rotatable Bond Count | 11.0 |
| Compound Name | (2E)-3-(4-((1,3-dihydroxy-1-(3-methoxy-4-(sulfooxy)phenyl)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 | -2.9824024000000007 |
| Inchi | InChI=1S/C20H22O11S/c1-28-16-9-12(4-8-19(22)23)3-6-14(16)30-18(11-21)20(24)13-5-7-15(17(10-13)29-2)31-32(25,26)27/h3-10,18,20-21,24H,11H2,1-2H3,(H,22,23)(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)OS(=O)(=O)O)OC)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arabidopsis Thaliana (Plant) Rel Props:Source_db:cmaup_ingredients