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Showing NP-Card for Allitol (NP0141255)

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Record Information
Version2.0
Created at2022-06-29 22:20:00 UTC
Updated at2022-06-29 22:20:00 UTC
NP-MRD IDNP0141255
Secondary Accession NumbersNone
Natural Product Identification
Common NameAllitol
DescriptionAllitol belongs to the class of organic compounds known as sugar alcohols. These are hydrogenated forms of carbohydrate in which the carbonyl group (aldehyde or ketone, reducing sugar) has been reduced to a primary or secondary hydroxyl group. Allitol is found in Aspergillus silvaticus, Catha edulis, Cuphea carthagenensis, Neptunea antiqua, Russula cyanoxantha, Tuber indicum and Tylopilus plumbeoviolaceus. Allitol was first documented in 2021 (PMID: 32730102). Based on a literature review a small amount of articles have been published on Allitol (PMID: 35547110) (PMID: 35867993) (PMID: 35793978) (PMID: 35298165).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0141255 (Allitol)


  Mrv1652306302200202D          

 12 11  0  0  1  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  1  0  0  0
  4  9  1  6  0  0  0
  3 10  1  1  0  0  0
  2 11  1  6  0  0  0
  1 12  1  0  0  0  0
M  END
Download

3D MOL for NP0141255 (Allitol)

     RDKit          3D

 26 25  0  0  0  0  0  0  0  0999 V2000
    3.8020   -0.1616   -0.0922 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592    0.5956   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087   -0.2077    0.1808 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2627   -1.3035   -0.6286 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678    0.7562    0.1882 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6778    1.7883    1.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169    0.2593    0.7351 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8207   -0.2395    2.0187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8000   -0.6915   -0.0727 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2227   -1.9354   -0.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1751   -0.1814   -1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671    1.0742   -1.4007 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1218   -0.3767   -1.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4772    0.9806   -1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7138    1.4466    0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6206   -0.5480    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9407   -1.9723   -0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2051    1.2341   -0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0508    1.2984    1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6733    1.1778    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749    0.4782    2.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7821   -0.8625    0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800   -2.6821    0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9411   -0.8835   -1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3227   -0.2270   -2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2319    1.1833   -0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  1
  4 17  1  0
  5 18  1  6
  6 19  1  0
  7 20  1  1
  8 21  1  0
  9 22  1  1
 10 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
M  END
Download

3D SDF for NP0141255 (Allitol)


  Mrv1652306302200202D          

 12 11  0  0  1  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  1  0  0  0
  4  9  1  6  0  0  0
  3 10  1  1  0  0  0
  2 11  1  6  0  0  0
  1 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0141255

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6+

> <INCHI_KEY>
FBPFZTCFMRRESA-FBXFSONDSA-N

> <FORMULA>
C6H14O6

> <MOLECULAR_WEIGHT>
182.172

> <EXACT_MASS>
182.079038171

$$$$
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3D-SDF for NP0141255 (Allitol)

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PDB for NP0141255 (Allitol)
HEADER    PROTEIN                                 30-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-22         0                                  
HETATM    1  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       7.287   1.127   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       5.954   4.977   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.620   1.127   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.953   2.667   0.000  0.00  0.00           O+0
CONECT    1    2   12                                                       
CONECT    2    1    3   11                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    4                                                            
CONECT   10    3                                                            
CONECT   11    2                                                            
CONECT   12    1                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0141255 (Allitol)
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SMILES for NP0141255 (Allitol)
OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO
Download
INCHI for NP0141255 (Allitol)
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6+
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View in JSmol
SynonymsNot Available
Chemical FormulaC6H14O6
Average Mass182.1720 Da
Monoisotopic Mass182.07904 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO
InChI Identifier
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6+
InChI KeyFBPFZTCFMRRESA-FBXFSONDSA-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
Aspergillus silvaticusLOTUS Database
Catha edulisLOTUS Database
Cuphea carthagenensisLOTUS Database
Neptunea antiquaLOTUS Database
Russula cyanoxanthaLOTUS Database
Tuber indicumLOTUS Database
Tylopilus plumbeoviolaceusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sugar alcohols. These are hydrogenated forms of carbohydrate in which the carbonyl group (aldehyde or ketone, reducing sugar) has been reduced to a primary or secondary hydroxyl group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbohydrates and carbohydrate conjugates  
Direct ParentSugar alcohols  
Alternative Parents
Substituents
  • Sugar alcohol
    • 

  • Monosaccharide
    • 

  • Secondary alcohol
    • 

  • Polyol
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Alcohol
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00047000  
Chemspider ID107748  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound120700  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Wen X, Lin H, Ning Y, Liu G, Ren Y, Li C, Zhang C, Lin J, Song X, Lin J: D-Allulose (D-Psicose) Biotransformation From Allitol by a Newly Found NAD(P)-Dependent Alcohol Dehydrogenase From Gluconobacter frateurii NBRC 3264 and the Enzyme Characterization. Front Microbiol. 2022 Apr 25;13:870168. doi: 10.3389/fmicb.2022.870168.  eCollection 2022. [PubMed:35547110  ] 
  2. Liu Y, Zhang S, Wang Y, Wang L, Cao Z, Sun W, Fan P, Zhang P, Chen HY, Huang S: Nanopore Identification of Alditol Epimers and Their Application in Rapid Analysis of Alditol-Containing Drinks and Healthcare Products. J Am Chem Soc. 2022 Aug 3;144(30):13717-13728. doi: 10.1021/jacs.2c04595. Epub  2022 Jul 22. [PubMed:35867993  ] 
  3. Higaki S, Inai R, Mochizuki S, Yoshihara A, Matsuo T: Dietary Dried Sweetspire (Itea) Powder Reduces Body Fat Accumulation in Rats Fed with a High-fat Diet. J Oleo Sci. 2022 Aug 4;71(8):1195-1198. doi: 10.5650/jos.ess22111. Epub 2022 Jul  6. [PubMed:35793978  ] 
  4. Zhao J, Guo Y, Li Q, Chen J, Niu D, Liu J: Reconstruction of a Cofactor Self-Sufficient Whole-Cell Biocatalyst System for Efficient Biosynthesis of Allitol from d-Glucose. J Agric Food Chem. 2022 Mar 30;70(12):3775-3784. doi: 10.1021/acs.jafc.2c00440.  Epub 2022 Mar 17. [PubMed:35298165  ] 
  5. Gonzalez-Cortazar M, Sanchez JE, Huicochea-Medina M, Hernandez-Velazquez VM, Mendoza-de-Gives P, Zamilpa A, Lopez-Arellano ME, Pineda-Alegria JA, Aguilar-Marcelino L: In Vitro and In Vivo Nematicide Effect of Extract Fractions of Pleurotus djamor Against Haemonchus contortus. J Med Food. 2021 Mar;24(3):310-318. doi: 10.1089/jmf.2020.0054. Epub 2020 Jul 27. [PubMed:32730102  ]