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Showing NP-Card for α-D-mannose (NP0334845)

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Record Information
Version2.0
Created at2024-09-10 22:44:31 UTC
Updated at2024-09-10 22:44:31 UTC
NP-MRD IDNP0334845
Secondary Accession NumbersNone
Natural Product Identification
Common Nameα-D-mannose
DescriptionStarch phosphate 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. α-D-mannose was first documented in 2022 (PMID: 36241318). Based on a literature review a significant number of articles have been published on Starch phosphate (PMID: 39254098) (PMID: 38806086) (PMID: 36724851) (PMID: 36657853) (PMID: 35798435) (PMID: 34994920).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334845 (α-D-mannose)


  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 NP0334845 (α-D-mannose)

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3D SDF for NP0334845 (α-D-mannose)

  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>
NP0334845

> <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 NP0334845 (α-D-mannose)
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PDB for NP0334845 (α-D-mannose)
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

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3D PDB for NP0334845 (α-D-mannose)
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SMILES for NP0334845 (α-D-mannose)
OCC1OC(O)C(O)C(O)C1O
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INCHI for NP0334845 (α-D-mannose)
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  ]