Tuliposide B
PubChem CID: 441643
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| Compound Synonyms | Tuliposide B, 19870-33-8, DTXSID80331602, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4-dihydroxy-2-methylidenebutanoate, C08570, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 3,4-dihydroxy-2-methylene-butanoate, AC1L9BES, ((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl) 3,4-dihydroxy-2-methylene-butanoate, CHEBI:9778, DTXCID90282696, NS00094816, Q27108494 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Fatty acyl glycosides of mono- and disaccharides |
| Deep Smiles | OC[C@H]O[C@@H]OC=O)C=C)CCO))O)))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Tuliposide b 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 b is soluble (in water) and a very weakly acidic compound (based on its pKa). Tuliposide b can be found in garden onion, which makes tuliposide b 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 | 358.0 |
| 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] 3,4-dihydroxy-2-methylidenebutanoate |
| Class | Organooxygen compounds |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -3.0 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H18O9 |
| Scaffold Graph Node Bond Level | C1CCOCC1 |
| Inchi Key | KVRQQFBSAHPTAB-FUYPYFFWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | tuliposide b |
| Esol Class | Highly soluble |
| Functional Groups | C=C(C)C(=O)O[C@@H](C)OC, CO |
| Compound Name | Tuliposide B |
| Kingdom | Organic compounds |
| Exact Mass | 294.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.095 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 294.25 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H18O9/c1-4(5(14)2-12)10(18)20-11-9(17)8(16)7(15)6(3-13)19-11/h5-9,11-17H,1-3H2/t5?,6-,7-,8+,9-,11+/m1/s1 |
| Smiles | C=C(C(CO)O)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