Planteose
PubChem CID: 440140
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| Compound Synonyms | Planteose, 470-57-5, UNII-50Z20GQP23, 50Z20GQP23, 6F-alpha-D-Galactosylsucrose, 6(F)-alpha-D-galactosylsucrose, CHEBI:17332, DTXSID90331471, alpha-D-Glucopyranoside, o-alpha-D-galactopyranosyl-(1->6)-beta-D-fructofuranosyl, Glucopyranoside, o-alpha-D-galactopyranosyl-(1->6)-beta-D-fructofuranosyl, alpha-D-, alpha-D-galactopyranosyl-(1->6)-beta-D-fructofuranosyl alpha-D-glucopyranoside, (2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, .ALPHA.-D-GLUCOPYRANOSIDE, O-.ALPHA.-D-GALACTOPYRANOSYL-(1->6)-.BETA.-D-FRUCTOFURANOSYL, GLUCOPYRANOSIDE, O-.ALPHA.-D-GALACTOPYRANOSYL-(1->6)-.BETA.-D-FRUCTOFURANOSYL, .ALPHA.-D-, (2S,3R,4S,5R,6R)-2-(((2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxolan-2-yl)methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol, 6F-a-D-Galactosylsucrose, 6(F)-a-D-Galactosylsucrose, SCHEMBL14935969, DTXCID40282565, C03848, Q27102324 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 269.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCC(CC3CCCCC3)C2)CC1 |
| Np Classifier Class | Disaccharides, Polysaccharides |
| Deep Smiles | OC[C@H]O[C@H]OC[C@H]O[C@@][C@H][C@@H]5O))O))CO))O[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))[C@@H][C@H][C@H]6O))O))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Planteose, also known as 6f-alpha-D-galactosylsucrose, is a member of the class of compounds known as oligosaccharides. Oligosaccharides are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Planteose is soluble (in water) and a very weakly acidic compound (based on its pKa). Planteose can be found in a number of food items such as sweet marjoram, sweet basil, sesame, and cocoa bean, which makes planteose a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | C1CCC(OCC2CCC(OC3CCCCO3)O2)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 655.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -5.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H32O16 |
| Scaffold Graph Node Bond Level | C1CCC(OCC2CCC(OC3CCCCO3)O2)OC1 |
| Inchi Key | NIBVDXPSJBYJFT-ZQSKZDJDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | 6(F)-alpha-D-galactosylsucrose, 6F-alpha-D-Galactosylsucrose, Planteose, 6-o-α-d-galactopyranosyl-β-d-fructofuranosyl-α-d-glucopyranoside (planteose), planteose |
| Esol Class | Highly soluble |
| Functional Groups | CO, CO[C@H](C)OC, C[C@](C)(OC)O[C@H](C)OC |
| Compound Name | Planteose |
| Exact Mass | 504.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.169 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 504.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-10(24)15(29)18(4-21,33-7)34-17-14(28)12(26)9(23)6(2-20)32-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/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@](O2)(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)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 Capsicum Annuum (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Impatiens Balsamina (Plant) Rel Props:Reference:ISBN:9788172360818 - 3. Outgoing r'ship
FOUND_INto/from Ipomoea Nil (Plant) Rel Props:Reference:ISBN:9788172361150 - 4. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Origanum Majorana (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Plantago Major (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 7. Outgoing r'ship
FOUND_INto/from Plantago Ovata (Plant) Rel Props:Reference:ISBN:9788172361792 - 8. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all - 9. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Source_db:fooddb_chem_all - 10. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all - 11. Outgoing r'ship
FOUND_INto/from Theobroma Cacao (Plant) Rel Props:Source_db:fooddb_chem_all - 12. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all