Lychnose
PubChem CID: 25079986
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| Compound Synonyms | Lychnose, 1F-alpha-D-Galactosylraffinose, 1(F)-alpha-D-galactosylraffinose, C08242, 512-65-2, (2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, CHEBI:27603, DTXSID40965467, Q27103221, Hexopyranosyl-(1->1)hex-2-ulofuranosyl hexopyranosyl-(1->6)hexopyranoside, alpha-D-Gal-(1->6)-alpha-D-Glc-(1->2)-beta-D-Fru-(1↔1)-alpha-D-Gal, alpha-D-galactopyranosyl-(1->1)-beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside, alpha-D-galactopyranoyl-1-6-alpha-D-glucopyranosyl-1-2-beta-D-fructofuranosyl-1-1-alpha-D-galactopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 348.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCC(CC3(CCC4CCCCC4)CCCC3)C2)CC1 |
| Np Classifier Class | Polysaccharides |
| Deep Smiles | OC[C@H]O[C@H]OC[C@H]O[C@H]O[C@]CO[C@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))O[C@@H][C@H][C@@H]5O))O))CO))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@H]6O))O))O |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OCC2CCCC(OC3(COC4CCCCO4)CCCO3)O2)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 933.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | (2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -8.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H42O21 |
| Scaffold Graph Node Bond Level | C1CCC(OCC2CCCC(OC3(COC4CCCCO4)CCCO3)O2)OC1 |
| Inchi Key | BNOGJEJAYILSFT-XNSRJBNMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | lychnose |
| Esol Class | Highly soluble |
| Functional Groups | CO, CO[C@H](C)OC, C[C@](C)(OC)O[C@H](C)OC |
| Compound Name | Lychnose |
| Exact Mass | 666.222 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 666.222 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 666.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-4-9-12(30)16(34)19(37)23(43-9)45-24(20(38)13(31)8(3-27)44-24)5-40-22-18(36)15(33)11(29)7(2-26)42-22/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1 |
| Smiles | C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Saccharides |
- 1. Outgoing r'ship
FOUND_INto/from Dianthus Caryophyllus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Stellaria Media (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16997290