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Showing metabocard for D-Gulose (HMDB0250761)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:52:02 UTC
Update Date2021-09-26 23:02:24 UTC
HMDB IDHMDB0250761
Secondary Accession NumbersNone
Metabolite Identification
Common NameD-Gulose
DescriptionAmylose, also known as hexose or MTX2 toxin, 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. In humans, amylose is involved in the metabolic disorder called the sucrase-isomaltase deficiency pathway. Amylose is found, on average, in the highest concentration within taros (Colocasia esculenta) and rice (Oryza sativa). Amylose has also been detected, but not quantified in, several different foods, such as alcoholic beverages, french plantains (Musa X paradisiaca), black-eyed peas (Vigna unguiculata ssp. unguiculata), domestic pigs (Sus scrofa domestica), and anatidaes (Anatidae). This could make amylose a potential biomarker for the consumption of these foods. Amylose is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Amylose. This compound has been identified in human blood as reported by (PMID: 31557052 ). D-gulose is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically D-Gulose is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0250761 (D-Gulose)

  Mrv1652305221919572D          

 12 12  0  0  0  0            999 V2000
    2.1434    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  2  1  0  0  0  0
 12  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0250761 (D-Gulose)

HMDB0250798
     RDKit          3D
D-Talose
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.2027    0.9075    0.7305 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503   -0.2494    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992    0.1465    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4764    1.0088    0.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810    1.5603    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248    2.2593   -0.7593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7113    0.4836    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0759   -0.0984    1.2825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0584   -0.5074   -0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9040   -1.5080   -1.2646 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1765   -1.0385   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740   -2.0802   -0.8227 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    0.8618    1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4010   -0.8132    1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9639   -0.8877   -0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400    0.6185   -0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0900    2.2476    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976    2.3009   -1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5468    0.9708   -0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0413   -0.1937    1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079    0.0389   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115   -2.0366   -0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623   -1.4185    0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788   -2.5729   -1.3452 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
  4  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
 11  3  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
M  END
Download

3D SDF for HMDB0250761 (D-Gulose)

  Mrv1652305221919572D          

 12 12  0  0  0  0            999 V2000
    2.1434    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  2  1  0  0  0  0
 12  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250761

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
WQZGKKKJIJFFOK-UHFFFAOYSA-N

> <FORMULA>
C6H12O6

> <MOLECULAR_WEIGHT>
180.1559

> <EXACT_MASS>
180.063388116

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.297376817043933

> <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

> <ALOGPS_LOGP>
-2.57

> <JCHEM_LOGP>
-2.932539218

> <ALOGPS_LOGS>
0.64

> <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

> <ALOGPS_SOLUBILITY>
7.82e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
d-galactose

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0250761 (D-Gulose)

HMDB0250798
     RDKit          3D
D-Talose
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.2027    0.9075    0.7305 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503   -0.2494    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992    0.1465    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4764    1.0088    0.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810    1.5603    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248    2.2593   -0.7593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7113    0.4836    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0759   -0.0984    1.2825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0584   -0.5074   -0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9040   -1.5080   -1.2646 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1765   -1.0385   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740   -2.0802   -0.8227 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    0.8618    1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4010   -0.8132    1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9639   -0.8877   -0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400    0.6185   -0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0900    2.2476    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976    2.3009   -1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5468    0.9708   -0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0413   -0.1937    1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079    0.0389   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115   -2.0366   -0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623   -1.4185    0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788   -2.5729   -1.3452 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
  4  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
 11  3  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
M  END
Download

PDB for HMDB0250761 (D-Gulose)

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.667  -0.000   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 HMDB0250761 (D-Gulose)

COMPND    HMDB0250761
HETATM    1  O1  UNL     1       2.868  -1.546   0.335  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.333  -0.281   0.092  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.842  -0.259   0.414  1.00  0.00           C  
HETATM    4  O2  UNL     1       0.251  -1.210  -0.419  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.073  -1.456  -0.102  1.00  0.00           C  
HETATM    6  O3  UNL     1      -1.632  -2.160  -1.175  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.865  -0.182   0.050  1.00  0.00           C  
HETATM    8  O4  UNL     1      -2.133  -0.012   1.398  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.047   0.940  -0.531  1.00  0.00           C  
HETATM   10  O5  UNL     1      -1.743   2.130  -0.641  1.00  0.00           O  
HETATM   11  C6  UNL     1       0.265   1.118   0.228  1.00  0.00           C  
HETATM   12  O6  UNL     1       1.094   1.868  -0.638  1.00  0.00           O  
HETATM   13  H1  UNL     1       3.829  -1.405   0.533  1.00  0.00           H  
HETATM   14  H2  UNL     1       2.878   0.518   0.659  1.00  0.00           H  
HETATM   15  H3  UNL     1       2.512  -0.071  -0.981  1.00  0.00           H  
HETATM   16  H4  UNL     1       0.653  -0.589   1.449  1.00  0.00           H  
HETATM   17  H5  UNL     1      -1.087  -2.072   0.842  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.135  -1.992  -2.029  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.824  -0.207  -0.481  1.00  0.00           H  
HETATM   20  H8  UNL     1      -2.644  -0.809   1.691  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.751   0.622  -1.558  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.318   2.886  -0.165  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.094   1.665   1.159  1.00  0.00           H  
HETATM   24  H12 UNL     1       1.634   2.506  -0.133  1.00  0.00           H  
CONECT    1    2   13
CONECT    2    3   14   15
CONECT    3    4   11   16
CONECT    4    5
CONECT    5    6    7   17
CONECT    6   18
CONECT    7    8    9   19
CONECT    8   20
CONECT    9   10   11   21
CONECT   10   22
CONECT   11   12   23
CONECT   12   24
END
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SMILES for HMDB0250761 (D-Gulose)

OCC1OC(O)C(O)C(O)C1O
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INCHI for HMDB0250761 (D-Gulose)

InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
HexoseKegg
MTX2 ToxinMeSH
Muscarinic toxin 2MeSH
D-GalactoseHMDB
GalactopyranoseHMDB
GalactopyranosideHMDB
Chemical FormulaC6H12O6
Average Molecular Weight180.1559
Monoisotopic Molecular Weight180.063388116
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=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2
InChI KeyWQZGKKKJIJFFOK-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
  • Oxane
  • Secondary alcohol
  • Hemiacetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot 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 LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB001130
KNApSAcK IDNot Available
Chemspider ID201
KEGG Compound IDC00738
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAmylose
METLIN IDNot Available
PubChem Compound206
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]