2-[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid
PubChem CID: 14105068
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| Topological Polar Surface Area | 172.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 618.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Xlogp | -1.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene glycosides |
| Molecular Formula | C17H24O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MQLSOVRLZHTATK-UHFFFAOYSA-N |
| Fcsp3 | 0.6470588235294118 |
| Rotatable Bond Count | 8.0 |
| Synonyms | 2-[3-Ethenyl-5-(methoxycarbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]acetate, 2-[(2S,3R,4S)-3-Ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetate |
| Compound Name | 2-[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 404.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 404.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Esol | -0.8362816000000002 |
| Inchi | InChI=1S/C17H24O11/c1-3-7-8(4-11(19)20)9(15(24)25-2)6-26-16(7)28-17-14(23)13(22)12(21)10(5-18)27-17/h3,6-8,10,12-14,16-18,21-23H,1,4-5H2,2H3,(H,19,20) |
| Smiles | COC(=O)C1=COC(C(C1CC(=O)O)C=C)OC2C(C(C(C(O2)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Terpene glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Lonicera Hypoglauca (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients