Glycosmisic acid 4'-sulfate
PubChem CID: 121232655
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| Compound Synonyms | glycosmisic acid 4'-sulfate, CHEBI:91211, (2E)-3-{3-(hydroxymethyl)-7-methoxy-2-[3-methoxy-4-(sulfooxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl}prop-2-enoic acid, (2E)-3-(3-(hydroxymethyl)-7-methoxy-2-(3-methoxy-4-(sulfooxy)phenyl)-2,3-dihydro-1-benzofuran-5-yl)prop-2-enoic acid, (E)-3-(3-(hydroxymethyl)-7-methoxy-2-(3-methoxy-4-sulfooxyphenyl)-2,3-dihydro-1-benzofuran-5-yl)prop-2-enoic acid, (E)-3-[3-(hydroxymethyl)-7-methoxy-2-(3-methoxy-4-sulfooxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid, Glycosmisate 4'-sulfate, Glycosmisate 4'-sulphate, Glycosmisic acid 4'-sulfuric acid, Glycosmisic acid 4'-sulphuric acid, Q27163130 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | VDMHTGWQLREBFW-ZZXKWVIFSA-N |
| Fcsp3 | 0.25 |
| Rotatable Bond Count | 8.0 |
| Heavy Atom Count | 31.0 |
| Compound Name | Glycosmisic acid 4'-sulfate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.078 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.078 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 748.0 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 452.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-[3-(hydroxymethyl)-7-methoxy-2-(3-methoxy-4-sulfooxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 1.0 |
| Esol | -3.354861012903227 |
| Inchi | InChI=1S/C20H20O10S/c1-27-16-9-12(4-5-15(16)30-31(24,25)26)19-14(10-21)13-7-11(3-6-18(22)23)8-17(28-2)20(13)29-19/h3-9,14,19,21H,10H2,1-2H3,(H,22,23)(H,24,25,26)/b6-3+ |
| Smiles | COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)OS(=O)(=O)O)OC)/C=C/C(=O)O |
| Xlogp | 1.5 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C20H20O10S |
- 1. Outgoing r'ship
FOUND_INto/from Arabidopsis Thaliana (Plant) Rel Props:Source_db:cmaup_ingredients