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Showing NP-Card for β-L-galactose (NP0334394)

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Record Information
Version2.0
Created at2024-09-09 23:29:11 UTC
Updated at2024-09-09 23:29:11 UTC
NP-MRD IDNP0334394
Secondary Accession NumbersNone
Natural Product Identification
Common Nameβ-L-galactose
DescriptionD-glucopyranoside, also known as hexose or D-galactose, is a member of the class of compounds known as hexoses. Hexoses are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. D-glucopyranoside is soluble (in water) and a very weakly acidic compound (based on its pKa). D-glucopyranoside can be found in a number of food items such as marzipan, olive, channel catfish, and rubus (blackberry, raspberry), which makes D-glucopyranoside a potential biomarker for the consumption of these food products. D-glucopyranoside exists in all living organisms, ranging from bacteria to humans. The name was originally given to plant products of this nature, in which the other part of the molecule was, in the greater number of cases, an aromatic aldehydic or phenolic compound (exceptions are sinigrin and jalapin or scammonin). It has now been extended to include synthetic ethers, such as those obtained by acting on alcoholic glucose solutions with hydrochloric acid, and also the polysaccharoses, e.G. Cane sugar, which appear to be ethers also. Although glucose is the most common sugar present in glucosides, many are known which yield rhamnose or iso-dulcite; these may be termed pentosides. Much attention has been given to the non-sugar parts (aglyca) of the molecules; the constitutions of many have been determined, and the compounds synthesized; and in some cases the preparation of the synthetic glucoside effected.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334394 (β-L-galactose)


  Mrv2104 05242323502D          

 12 12  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
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3D MOL for NP0334394 (β-L-galactose)

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3D SDF for NP0334394 (β-L-galactose)

  Mrv2104 05242323502D          

 12 12  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334394

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2

> <INCHI_KEY>
WQZGKKKJIJFFOK-UHFFFAOYNA-N

> <FORMULA>
C6H12O6

> <MOLECULAR_WEIGHT>
180.156

> <EXACT_MASS>
180.063388106

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.29079347439805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(hydroxymethyl)oxane-2,3,4,5-tetrol

> <JCHEM_LOGP>
-2.932539218

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.687538461190869

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.298101552080594

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810792051782764

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
35.923399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
d-galactose

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334394 (β-L-galactose)
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PDB for NP0334394 (β-L-galactose)
HEADER    PROTEIN                                 24-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-MAY-23         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5   11   12                                                  
CONECT    7    1                                                            
CONECT    8    3                                                            
CONECT    9    4                                                            
CONECT   10    5                                                            
CONECT   11    6                                                            
CONECT   12    2    6                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

Download
3D PDB for NP0334394 (β-L-galactose)
Download
SMILES for NP0334394 (β-L-galactose)
OCC1OC(O)C(O)C(O)C1O
Download
INCHI for NP0334394 (β-L-galactose)
InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2
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View in JSmol
Synonyms
ValueSource
Starch phosphoric acidGenerator
Chemical FormulaC6H12O6
Average Mass180.1560 Da
Monoisotopic Mass180.06339 Da
IUPAC Name6-(hydroxymethyl)oxane-2,3,4,5-tetrol
Traditional Named-galactose
CAS Registry NumberNot Available
SMILES
OCC1OC(O)C(O)C(O)C1O
InChI Identifier
InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2
InChI KeyWQZGKKKJIJFFOK-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbohydrates and carbohydrate conjugates  
Direct ParentHexoses  
Alternative Parents
Substituents
  • Hexose monosaccharide
    • 

  • Oxane
    • 

  • Secondary alcohol
    • 

  • Hemiacetal
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Alcohol
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.9ChemAxon
pKa (Strongest Acidic)11.3ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area110.38 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.92 m³·mol⁻¹ChemAxon
Polarizability16.29 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Liu Q, Zhou Y, Flores Castellanos J, Fettke J: The maltose-related starch degradation pathway promotes the formation of large and spherical transitory starch granules. Plant J. 2024 Sep 10. doi: 10.1111/tpj.17016. [PubMed:39254098  ] 
  2. Mu Z, Zhang W, Chai DF, Lv Q, Tan X, Yuan R, Dong G: Preparation and characterization of slow-release urea fertilizer encapsulated by a blend of starch derivative and polyvinyl alcohol with desirable biodegradability and availability. Int J Biol Macromol. 2024 Jun;271(Pt 1):132693. doi:  10.1016/j.ijbiomac.2024.132693. Epub 2024 May 26. [PubMed:38806086  ] 
  3. Haq F, Kiran M, Chinnam S, Farid A, Khan RU, Ullah G, Aljuwayid AM, Habila MA, Mubashir M: Synthesis of bioinspired sorbent and their exploitation for methylene blue remediation. Chemosphere. 2023 Apr;321:138000. doi: 10.1016/j.chemosphere.2023.138000. Epub  2023 Jan 29. [PubMed:36724851  ] 
  4. Wang Q, Zhang H, Xu Y, Bao S, Liu C, Yang S: The molecular structure effects of starches and starch phosphates in the reverse flotation of quartz from hematite. Carbohydr Polym. 2023 Mar 1;303:120484. doi: 10.1016/j.carbpol.2022.120484. Epub  2022 Dec 21. [PubMed:36657853  ] 
  5. Lu Y, Zhao P, Chen Y, Huang T, Liu Y, Ding D, Zhang G: A bio-based macromolecular phosphorus-containing active cotton flame retardant synthesized from starch. Carbohydr Polym. 2022 Dec 15;298:120076. doi: 10.1016/j.carbpol.2022.120076. Epub  2022 Sep 8. [PubMed:36241318  ] 
  6. Yue S, Wang H, Xu H, Liu H, Yu W: Addition of amino acids modulates the in vitro digestibility of corn starch. Carbohydr Polym. 2022 Oct 1;293:119745. doi: 10.1016/j.carbpol.2022.119745. Epub  2022 Jun 21. [PubMed:35798435  ] 
  7. Uitdewilligen JGAML, Wolters AMA, van Eck HJ, Visser RGF: Allelic variation for alpha-Glucan Water Dikinase is associated with starch phosphate content in tetraploid potato. Plant Mol Biol. 2022 Mar;108(4-5):469-480. doi: 10.1007/s11103-021-01236-7. Epub  2022 Jan 7. [PubMed:34994920  ] 
  8. Wu M, Li Y, Li J, Xu S, Gu Z, Cheng L, Hong Y: Preparation and structural properties of starch phosphate modified by alkaline phosphatase. Carbohydr Polym. 2022 Jan 15;276:118803. doi: 10.1016/j.carbpol.2021.118803. Epub  2021 Oct 23. [PubMed:34823809  ] 
  9. Dong G, Mu Z, Liu D, Shang L, Zhang W, Gao Y, Zhao M, Zhang X, Chen S, Wei M: Starch phosphate carbamate hydrogel based slow-release urea formulation with good water retentivity. Int J Biol Macromol. 2021 Nov 1;190:189-197. doi: 10.1016/j.ijbiomac.2021.08.234.  Epub 2021 Sep 6. [PubMed:34499949  ] 
  10. Zhang W, Mu Z, Dong G, Wei L, Bai L, Fu M, Zhao X, Han S, Wang S: Esterification modified starch by phosphates and urea via alcohol solvothermal route for its potential utilization for urea slow-releasing. Int J Biol Macromol. 2020 Nov 15;163:2448-2456. doi:  10.1016/j.ijbiomac.2020.09.186. Epub 2020 Sep 25. [PubMed:32987076  ] 
  11. Bashir A, Manzoor T, Malik LA, Qureashi A, Pandith AH: Enhanced and Selective Adsorption of Zn(II), Pb(II), Cd(II), and Hg(II) Ions by a Dumbbell- and Flower-Shaped Potato Starch Phosphate Polymer: A Combined Experimental and DFT Calculation Study. ACS Omega. 2020 Mar 4;5(10):4853-4867. doi: 10.1021/acsomega.9b03607. eCollection  2020 Mar 17. [PubMed:32201771  ] 
  12. Mdodana NT, Jewell JF, Phiri EE, Smith ML, Oberlander K, Mahmoodi S, Kossmann J, Lloyd JR: Mutations in Glucan, Water Dikinase Affect Starch Degradation and Gametophore Development in the Moss Physcomitrella patens. Sci Rep. 2019 Oct 22;9(1):15114. doi: 10.1038/s41598-019-51632-9. [PubMed:31641159  ] 
  13. Khlestkin VK, Rozanova IV, Efimov VM, Khlestkina EK: Starch phosphorylation associated SNPs found by genome-wide association studies in the potato (Solanum tuberosum L.). BMC Genet. 2019 Mar 18;20(Suppl 1):29. doi: 10.1186/s12863-019-0729-9. [PubMed:30885119  ] 
  14. Passauer L: Thermal characterization of ammonium starch phosphate carbamates for potential applications as bio-based flame-retardants. Carbohydr Polym. 2019 May 1;211:69-74. doi: 10.1016/j.carbpol.2019.01.100. Epub  2019 Jan 31. [PubMed:30824105  ] 
  15. Wu Y, Li S, Song J, Jiang B, Chen S, Sun H, Li X: Acetylated Distarch Phosphate/Chitosan Films Reinforced with Sodium Laurate-Modified Nano-TiO(2) : Effects of Sodium Laurate Concentration. J Food Sci. 2018 Nov;83(11):2819-2826. doi: 10.1111/1750-3841.14354. Epub 2018  Oct 16. [PubMed:30325500  ]