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Showing metabocard for 1-Deoxy-D-glucitol (HMDB0041500)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:11:23 UTC
Update Date2022-03-07 02:57:02 UTC
HMDB IDHMDB0041500
Secondary Accession Numbers
  • HMDB41500
Metabolite Identification
Common Name1-Deoxy-D-glucitol
Description1-Deoxy-D-glucitol, also known as 6-deoxy-L-gulitol or fucitol, 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. Thus, 1-deoxy-D-glucitol is considered to be a fatty alcohol. 1-Deoxy-D-glucitol has been detected, but not quantified in, herbs and spices. This could make 1-deoxy-D-glucitol a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 1-Deoxy-D-glucitol.
Structure
Data?1563863670
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041500 (1-Deoxy-D-glucitol)

Structure #1
  Mrv0541 02241207122D          

 11 10  0  0  0  0            999 V2000
    2.3349   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  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
M  END
Download

3D MOL for HMDB0041500 (1-Deoxy-D-glucitol)

HMDB0243862
     RDKit          3D
1-Deoxy-L-galactitol
 25 24  0  0  0  0  0  0  0  0999 V2000
   -3.1244    0.3027   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160   -0.2086   -0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276    0.1290   -1.7883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350    0.3082    0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4582   -0.1693    1.7678 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464   -0.2754    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856   -1.6609    0.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996    0.3065   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793    0.0134   -1.6991 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983   -0.1446   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558    0.1394    1.3089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7643   -0.2098   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5270    0.0611    0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2114    1.3858   -0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760   -1.3154   -0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689    0.8505   -2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190    1.4132    0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116   -1.1657    1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -0.0253    1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5068   -2.0630    1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275    1.4240   -0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6828    0.7389   -2.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0056   -1.2188   -0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6689    0.3718   -0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986    1.0124    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
M  END
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3D SDF for HMDB0041500 (1-Deoxy-D-glucitol)

Structure #1
  Mrv0541 02241207122D          

 11 10  0  0  0  0            999 V2000
    2.3349   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  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
M  END
> <DATABASE_ID>
HMDB0041500

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)C(O)C(O)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O5/c1-3(8)5(10)6(11)4(9)2-7/h3-11H,2H2,1H3

> <INCHI_KEY>
SKCKOFZKJLZSFA-UHFFFAOYSA-N

> <FORMULA>
C6H14O5

> <MOLECULAR_WEIGHT>
166.1724

> <EXACT_MASS>
166.084123558

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.296810531583297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexane-1,2,3,4,5-pentol

> <ALOGPS_LOGP>
-2.25

> <JCHEM_LOGP>
-2.683108882

> <ALOGPS_LOGS>
0.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.642051755496475

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.69525446645461

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742106409022417

> <JCHEM_POLAR_SURFACE_AREA>
101.15

> <JCHEM_REFRACTIVITY>
36.859899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.76e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fucitol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0041500 (1-Deoxy-D-glucitol)

HMDB0243862
     RDKit          3D
1-Deoxy-L-galactitol
 25 24  0  0  0  0  0  0  0  0999 V2000
   -3.1244    0.3027   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160   -0.2086   -0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276    0.1290   -1.7883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350    0.3082    0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4582   -0.1693    1.7678 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464   -0.2754    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856   -1.6609    0.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996    0.3065   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793    0.0134   -1.6991 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983   -0.1446   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558    0.1394    1.3089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7643   -0.2098   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5270    0.0611    0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2114    1.3858   -0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760   -1.3154   -0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689    0.8505   -2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190    1.4132    0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116   -1.1657    1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -0.0253    1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5068   -2.0630    1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275    1.4240   -0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6828    0.7389   -2.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0056   -1.2188   -0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6689    0.3718   -0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986    1.0124    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
M  END
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PDB for HMDB0041500 (1-Deoxy-D-glucitol)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       4.358  -2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.025  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.976  -2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.691  -2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.357  -1.334   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.644  -2.104   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.025   0.206   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.976  -3.644   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.691  -3.644   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.357   0.206   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4    7                                                       
CONECT    3    1    5    8                                                  
CONECT    4    2    6    9                                                  
CONECT    5    3    6   10                                                  
CONECT    6    4    5   11                                                  
CONECT    7    2                                                            
CONECT    8    3                                                            
CONECT    9    4                                                            
CONECT   10    5                                                            
CONECT   11    6                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0041500 (1-Deoxy-D-glucitol)

COMPND    HMDB0243860
HETATM    1  C1  UNL     1      -3.119  -0.055  -0.319  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.714  -0.508   0.055  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.533  -0.221   1.402  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.721   0.258  -0.748  1.00  0.00           C  
HETATM    5  O2  UNL     1      -0.857   1.623  -0.551  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.693  -0.198  -0.662  1.00  0.00           C  
HETATM    7  O3  UNL     1       0.811  -1.563  -0.853  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.453   0.268   0.547  1.00  0.00           C  
HETATM    9  O4  UNL     1       1.045  -0.328   1.735  1.00  0.00           O  
HETATM   10  C6  UNL     1       2.905  -0.187   0.338  1.00  0.00           C  
HETATM   11  O5  UNL     1       3.342   0.392  -0.842  1.00  0.00           O  
HETATM   12  H1  UNL     1      -3.484   0.732   0.359  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.834  -0.891  -0.276  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.091   0.407  -1.338  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.678  -1.598  -0.151  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.049   0.582   1.692  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.023   0.094  -1.833  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.676   1.777   0.010  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.201   0.251  -1.578  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.359  -2.106  -0.167  1.00  0.00           H  
HETATM   21  H10 UNL     1       1.451   1.374   0.644  1.00  0.00           H  
HETATM   22  H11 UNL     1       1.829  -0.289   2.351  1.00  0.00           H  
HETATM   23  H12 UNL     1       2.856  -1.285   0.188  1.00  0.00           H  
HETATM   24  H13 UNL     1       3.530   0.102   1.211  1.00  0.00           H  
HETATM   25  H14 UNL     1       3.301   1.370  -0.830  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4   15
CONECT    3   16
CONECT    4    5    6   17
CONECT    5   18
CONECT    6    7    8   19
CONECT    7   20
CONECT    8    9   10   21
CONECT    9   22
CONECT   10   11   23   24
CONECT   11   25
END
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SMILES for HMDB0041500 (1-Deoxy-D-glucitol)

CC(O)C(O)C(O)C(O)CO
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INCHI for HMDB0041500 (1-Deoxy-D-glucitol)

InChI=1S/C6H14O5/c1-3(8)5(10)6(11)4(9)2-7/h3-11H,2H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
6-Deoxy-L-gulitolHMDB
FucitolHMDB
Chemical FormulaC6H14O5
Average Molecular Weight166.1724
Monoisotopic Molecular Weight166.084123558
IUPAC Namehexane-1,2,3,4,5-pentol
Traditional Namefucitol
CAS Registry Number18545-96-5
SMILES
CC(O)C(O)C(O)C(O)CO
InChI Identifier
InChI=1S/C6H14O5/c1-3(8)5(10)6(11)4(9)2-7/h3-11H,2H2,1H3
InChI KeySKCKOFZKJLZSFA-UHFFFAOYSA-N
Chemical Taxonomy
Description 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
  • Fatty alcohol
  • Fatty acyl
  • Secondary alcohol
  • Polyol
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point131 - 132 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB021472
KNApSAcK IDC00036426
Chemspider ID3311
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3429
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .