Pallidol 3, 3''-diglucoside
PubChem CID: 24121278
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| Compound Synonyms | CHEBI:168822, Pallidol 3, 3''-diglucoside, MEGxp0_000483, CHEMBL1086878, 2-[(2S,3Z,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetic acid, NCGC00384663-01 |
|---|---|
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 643.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 2-[(2S,3Z,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetic acid |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Xlogp | -2.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene glycosides |
| Molecular Formula | C17H24O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XSCVKBFEPYGZSL-NBLOLSIESA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -0.918 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.538 |
| Synonyms | 2-[(2S,4S)-3-Ethylidene-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, Oleoside 11-methyl ester, 2-[(2S,3Z,4S)-3-Ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetate |
| Compound Name | Pallidol 3, 3''-diglucoside |
| 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 | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Esol | -0.6124816000000004 |
| 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,4-5H2,1-2H3,(H,19,20)/b7-3-/t8-,10+,12+,13-,14+,16-,17-/m0/s1 |
| Smiles | C/C=C\1/[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Terpene glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Fraxinus Excelsior (Plant) Rel Props:Source_db:cmaup_ingredients