beta-Lactose
PubChem CID: 6134
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| Compound Synonyms | lactose, beta-D-Lactose, beta-Lactose, D-Lactose, Milk sugar, 4-O-beta-D-Galactopyranosyl-beta-D-glucopyranose, (+)-Lactose, .beta.-Lactose, 4-(beta-D-Galactosido)-D-glucose, beta-D-Glucopyranose, 4-O-beta-D-galactopyranosyl-, D-(+)-Lactose, 4-O-beta-D-Galactopyranosyl-D-glucose, D-Glucose, 4-O-beta-D-galactopyranosyl, Lactose [JAN], 5965-66-2, Lactose anhydrous, EINECS 227-751-9, Galbeta1-4Glcbeta, Lactobiose, Galb1-4Glcb, Lactin, UNII-13Q3A43E0S, Saccharum lactin, (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol, Fast-flo Lactose, Beta-d-lactose, with 30% alfa, 13Q3A43E0S, Aletobiose, beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose, Galactinum, Tablettose, DTXSID2023193, DTXSID5058723, CHEBI:36218, Zeparox EP, Lactose Fast-flo, Pharmatose 21, beta-D-Galp-(1->4)-beta-D-Glcp, Lactin (carbohydrate), beta-D-galactopyranosyl-(1->4)-beta-D-glucose, Osmolactan, (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol, Super-Tab, Tablettose 70, Tablettose 80, Lactosum anhydricum, Pharmatose 325M, .beta.-D-Lactose, Sorbalac 400, Flowlac 100, Pharmatosa DCL 21, (2R,3R,4R,5S,6R)-6-(Hydroxymethyl)-5-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2,3,4-triol, LAT, ss-Lactose, beta -lactose, Lactose, beta-, 1gwv, 1gzc, 2zgm, lactosum , anhydrous, MFCD00064521, Lactose (8CI), B-LACTOSE - MIN 70% B-ANOMER, 1ax1, 1z3v, 2nn8, 4-O-(b-D-Galactopyranosyl)-b-D-glucopyranose, DTXCID403193, DTXCID50196482, Tox21_301866, BDBM50370453, beta-D-Gal-(1-->4)-beta-D-Glc, AKOS015950662, HY-W150340, OL15748, CAS-63-42-3, NCGC00255383-01, (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol, AS-87526, .beta.-D-Gal-(1-->4)-.beta.-D-Glc, DB-229978, CS-0206827, NS00083021, 820 - Lactose (low levels) - Food products, C01970, D-Glucose, 4-O-b-D-galactopyranosyl- (9CI), F71297, EN300-7536191, Q127900, 4-O-(beta-D-Galactopyranosyl)-beta-D-glucopyranose, beta-Lactose, suitable for component for culture media, beta-D-Lactose, contains ca. 70% beta and ca. 30% alpha, 60B85732-763B-4E21-BD67-6163315FD251, beta-Lactose, <=30% alpha-anomer basis, >=99% total lactose basis, WURCS=2.0/2,2,1/(a2122h-1b_1-5)(a2112h-1b_1-5)/1-2/a4-b1, (2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)tetrahydro-2H-pyran-2,3,4-triol, (2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2,3,4-triol, 227-751-9 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 190.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Disaccharides, Polysaccharides |
| Deep Smiles | OC[C@H]O[C@@H]O)[C@@H][C@H][C@@H]6O[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))O))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Beta-pyranose form of the compound lactose [CCD] |
| Scaffold Graph Node Level | C1CCC(OC2CCCOC2)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 382.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Enzyme Uniprot Id | P09848, P00709, P16278 |
| Uniprot Id | P09848, O60909, P00709, P15291, P16278, Q6P4F1, P16110, P09382, P17931, O00214, O00182, P47929, Q8KHJ3, n.a., A4GTP0, P07583 |
| Iupac Name | (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Class | Carbohydrates and carbohydrate conjugates |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Target Id | NPT1728, NPT1729 |
| Xlogp | -4.7 |
| Superclass | Organooxygen compounds |
| Subclass | Glycosyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H22O11 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCCOC2)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GUBGYTABKSRVRQ-DCSYEGIMSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -0.724 |
| Rotatable Bond Count | 4.0 |
| Logd | -3.174 |
| Synonyms | 4-O-b-D-Galactopyranosyl-b-D-glucopyranose, 4-O-beta-D-Galactopyranosyl-beta-D-glucopyranose, 4-O-β-D-galactopyranosyl-β-D-glucopyranose, b-D-Galactopyranosyl-(1->4)-b-D-glucose, b-D-Galp-(1->4)-b-D-glcp, b-D-Lactose, b-Lactose, beta-D-Galactopyranosyl-(1->4)-beta-D-glucopyranose, beta-D-Galactopyranosyl-(1->4)-beta-D-glucose, beta-D-Galp-(1->4)-beta-D-glcp, beta-D-Lactose, beta-Lactose, Galbeta1-4glcbeta, LACTOSE, β-D-galactopyranosyl-(1->4)-β-D-glucose, β-D-galp-(1->4)-β-D-glcp, β-D-lactose, β-lactose, beta-D-Galp-(1->4)-beta-D-GLCP, Galb1-4GLCB, WURCS=2.0/2,2,1/[a2122h-1b_1-5][a2112h-1b_1-5]/1-2/a4-b1, 4-O-Β-D-galactopyranosyl-β-D-glucopyranose, Β-D-galactopyranosyl-(1->4)-β-D-glucose, b-D-Galp-(1->4)-b-D-GLCP, Β-D-galp-(1->4)-β-D-GLCP, Β-D-lactose, Β-lactose, Anhydrous lactose, Lactose, anhydrous, lactose |
| Substituent Name | O-glycosyl compound, Disaccharide, Oxane, Secondary alcohol, Polyol, Hemiacetal, 1,2-diol, Oxacycle, Organoheterocyclic compound, Ether, Acetal, Hydrocarbon derivative, Primary alcohol, Alcohol, Aliphatic heteromonocyclic compound |
| Esol Class | Highly soluble |
| Functional Groups | CO, CO[C@@H](C)OC, CO[C@H](C)O |
| Compound Name | beta-Lactose |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 342.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | False |
| Esol | 0.5508586 |
| Inchi | InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1 |
| Smiles | C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | O-glycosyl compounds |
| Np Classifier Superclass | Saccharides |
- 1. Outgoing r'ship
FOUND_INto/from Bombax Ceiba (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Brassica Napus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662616 - 3. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
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FOUND_INto/from Bupleurum Scorzonerifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Caesalpinia Sappan (Plant) Rel Props:Reference:ISBN:9788185042084 - 8. Outgoing r'ship
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FOUND_INto/from Malus Pumila (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Manilkara Zapota (Plant) Rel Props:Reference:ISBN:9788172361150 - 13. Outgoing r'ship
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