Tuliposide A
PubChem CID: 108011
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| Compound Synonyms | Tuliposide A, 1-Tuliposide A, 19870-30-5, CHEBI:9777, CHEMBL1255769, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxy-2-methylidenebutanoate, beta-D-Glucopyranose, 1-(4-hydroxy-2-methylenebutanoate), ((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) 4-hydroxy-2-methylidenebutanoate, AC1L3362, AR-1L8666, Peruvian lily, Tulip, DTXSID20941709, NS00093761, C08561, 1-O-(4-Hydroxy-2-methylidenebutanoyl)hexopyranose, Q27108493 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Fatty acyl glycosides of mono- and disaccharides |
| Deep Smiles | OCCC=C)C=O)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Tuliposide a is a member of the class of compounds known as hexoses. Hexoses are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. Tuliposide a is soluble (in water) and a very weakly acidic compound (based on its pKa). Tuliposide a can be found in garden onion, which makes tuliposide a a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCOCC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 331.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxy-2-methylidenebutanoate |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.8 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H18O8 |
| Scaffold Graph Node Bond Level | C1CCOCC1 |
| Inchi Key | SQRUWMQAWMLKPR-DZEUPHNYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 1-Tuliposide a, Tuliposide a, tuliposide a |
| Esol Class | Very soluble |
| Functional Groups | C=C(C)C(=O)O[C@@H](C)OC, CO |
| Compound Name | Tuliposide A |
| Kingdom | Organic compounds |
| Exact Mass | 278.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 278.26 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H18O8/c1-5(2-3-12)10(17)19-11-9(16)8(15)7(14)6(4-13)18-11/h6-9,11-16H,1-4H2/t6-,7-,8+,9-,11+/m1/s1 |
| Smiles | C=C(CCO)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Hexoses |
| Np Classifier Superclass | Fatty acyl glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:fooddb_chem_all