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Showing NP-Card for l-3,6-anhydrogalactose (NP0296392)

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Record Information
Version2.0
Created at2022-09-10 05:56:49 UTC
Updated at2022-09-10 05:56:49 UTC
NP-MRD IDNP0296392
Secondary Accession NumbersNone
Natural Product Identification
Common Namel-3,6-anhydrogalactose
Description3,6-ANHYDRO-L-GALACTOSE belongs to the class of organic compounds known as oxolanes. These are organic compounds containing an oxolane (tetrahydrofuran) ring, which is a saturated aliphatic five-member ring containing one oxygen and five carbon atoms. l-3,6-anhydrogalactose is found in Gloiopeltis furcata. l-3,6-anhydrogalactose was first documented in 2021 (PMID: 34230500). Based on a literature review a small amount of articles have been published on 3,6-ANHYDRO-L-GALACTOSE (PMID: 35621939) (PMID: 34068166) (PMID: 34057561) (PMID: 33921308).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0296392 (l-3,6-anhydrogalactose)


  Mrv1652309102207562D          

 11 11  0  0  1  0            999 V2000
    1.2822    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  1  0  0  0
M  END
Download

3D MOL for NP0296392 (l-3,6-anhydrogalactose)

     RDKit          3D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -3.5740   -0.0631   -0.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    0.5309   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6900   -0.1174    0.5178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7587   -1.4829    0.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3898    0.4723    0.0778 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1205    0.2347   -1.2446 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828   -0.4180   -1.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8849    0.1514   -0.1730 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9871   -0.5990    0.1224 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7870    0.0317    0.8947 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0725    0.8686    1.9492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317    1.6310   -0.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8175    0.1094    1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599   -1.8144   -0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4767    1.5858    0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6031   -0.2652   -2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558   -1.5097   -1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583    1.2064   -0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4513   -0.8454   -0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7439   -1.0325    1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2665    1.3254    2.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  5  1  0
  4 14  1  0
  3 13  1  1
  2 12  1  0
  5 15  1  6
  7 16  1  0
  7 17  1  0
  8 18  1  6
  9 19  1  0
 10 20  1  1
 11 21  1  0
M  END
Download

3D SDF for NP0296392 (l-3,6-anhydrogalactose)


  Mrv1652309102207562D          

 11 11  0  0  1  0            999 V2000
    1.2822    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0296392

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H](C=O)[C@@H]1OC[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O5/c7-1-3(8)6-5(10)4(9)2-11-6/h1,3-6,8-10H,2H2/t3-,4+,5-,6+/m1/s1

> <INCHI_KEY>
WZYRMLAWNVOIEX-MOJAZDJTSA-N

> <FORMULA>
C6H10O5

> <MOLECULAR_WEIGHT>
162.141

> <EXACT_MASS>
162.052823422

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.464690829977286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetaldehyde

> <JCHEM_LOGP>
-2.406656990666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.090171860301318

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.338951833050892

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5228970173904237

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
33.835499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0296392 (l-3,6-anhydrogalactose)

Download
PDB for NP0296392 (l-3,6-anhydrogalactose)
HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  O   UNK     0       2.393   5.930   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.306   1.175   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.615  -1.536   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.651   1.651   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    5   11                                                  
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0296392 (l-3,6-anhydrogalactose)
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SMILES for NP0296392 (l-3,6-anhydrogalactose)
O[C@H](C=O)[C@@H]1OC[C@H](O)[C@H]1O
Download
INCHI for NP0296392 (l-3,6-anhydrogalactose)
InChI=1S/C6H10O5/c7-1-3(8)6-5(10)4(9)2-11-6/h1,3-6,8-10H,2H2/t3-,4+,5-,6+/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC6H10O5
Average Mass162.1410 Da
Monoisotopic Mass162.05282 Da
IUPAC Name(2S)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetaldehyde
Traditional Name(2S)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetaldehyde
CAS Registry NumberNot Available
SMILES
O[C@H](C=O)[C@@H]1OC[C@H](O)[C@H]1O
InChI Identifier
InChI=1S/C6H10O5/c7-1-3(8)6-5(10)4(9)2-11-6/h1,3-6,8-10H,2H2/t3-,4+,5-,6+/m1/s1
InChI KeyWZYRMLAWNVOIEX-MOJAZDJTSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Gloiopeltis furcataLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxolanes. These are organic compounds containing an oxolane (tetrahydrofuran) ring, which is a saturated aliphatic five-member ring containing one oxygen and five carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassOxolanes  
Sub ClassNot Available
Direct ParentOxolanes  
Alternative Parents
Substituents
  • Alpha-hydroxyaldehyde
    • 

  • Oxolane
    • 

  • Secondary alcohol
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aldehyde
    • 

  • Alcohol
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
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-2.4ChemAxon
pKa (Strongest Acidic)12.34ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.99 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity33.84 m³·mol⁻¹ChemAxon
Polarizability14.46 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 ID20016601  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21145406  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Yu S, Park SY, Kim DH, Yun EJ, Kim KH: Multi-Step Enzymatic Production and Purification of 2-Keto-3-Deoxy-Galactonate from Red-Macroalgae-Derived Agarose. Mar Drugs. 2022 Apr 25;20(5):288. doi: 10.3390/md20050288. [PubMed:35621939  ] 
  2. Yun EJ, Yu S, Park NJ, Cho Y, Han NR, Jin YS, Kim KH: Metabolic and enzymatic elucidation of cooperative degradation of red seaweed agarose by two human gut bacteria. Sci Rep. 2021 Jul 6;11(1):13955. doi: 10.1038/s41598-021-92872-y. [PubMed:34230500  ] 
  3. Jin Y, Yu S, Kim DH, Yun EJ, Kim KH: Characterization of Neoagarooligosaccharide Hydrolase BpGH117 from a Human Gut Bacterium Bacteroides plebeius. Mar Drugs. 2021 May 13;19(5):271. doi: 10.3390/md19050271. [PubMed:34068166  ] 
  4. Jang WY, Kwon MJ, Kim KY, Kim YH: Enzymatic characterization of a novel recombinant 1,3-alpha-3,6-anhydro-L-galactosidase specific for neoagarobiose hydrolysis into monosaccharides. Appl Microbiol Biotechnol. 2021 Jun;105(11):4621-4634. doi:  10.1007/s00253-021-11341-8. Epub 2021 May 31. [PubMed:34057561  ] 
  5. Yun EJ, Yu S, Kim YA, Liu JJ, Kang NJ, Jin YS, Kim KH: In Vitro Prebiotic and Anti-Colon Cancer Activities of Agar-Derived Sugars from Red Seaweeds. Mar Drugs. 2021 Apr 12;19(4):213. doi: 10.3390/md19040213. [PubMed:33921308  ] 
  6. LOTUS database [Link]