Lauroside B
PubChem CID: 11223421
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| Compound Synonyms | Lauroside B, CHEBI:69959, (4R,5S)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one, (4R,5S)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyl-4-((E,3R)-3-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybut-1-enyl)cyclohexan-1-one, CHEMBL1689070, Q27138304 |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 578.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (4R,5S)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Molecular Formula | C19H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HNFCTWJBJGEYGD-DZDMONCLSA-N |
| Fcsp3 | 0.8421052631578947 |
| Logs | -1.937 |
| Rotatable Bond Count | 6.0 |
| Logd | -1.409 |
| Compound Name | Lauroside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 404.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.069627200000001 |
| Inchi | InChI=1S/C19H32O9/c1-10(27-17-16(25)15(24)14(23)13(9-21)28-17)4-5-19(26)11(8-20)6-12(22)7-18(19,2)3/h4-5,10-11,13-17,20-21,23-26H,6-9H2,1-3H3/b5-4+/t10-,11+,13-,14-,15+,16-,17-,19-/m1/s1 |
| Smiles | C[C@H](/C=C/[C@]1([C@@H](CC(=O)CC1(C)C)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abies Nobilis (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Aloe Nobilis (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Anthemis Nobilis (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Arnebia Nobilis (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Artocarpus Nobilis (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Citrus Nobilis (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Vepris Nobilis (Plant) Rel Props:Reference: