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Showing metabocard for D-(+)-Galactosamine (HMDB0341150)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 19:21:38 UTC
Update Date2022-09-22 18:35:03 UTC
HMDB IDHMDB0341150
Secondary Accession NumbersNone
Metabolite Identification
Common NameD-(+)-Galactosamine
DescriptionD-(+)-GALACTOSAMINE 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. Based on a literature review a significant number of articles have been published on D-(+)-GALACTOSAMINE.
Structure
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MOLSDFPDBSMILESInChI

MOL for HMDB0341150 (D-(+)-Galactosamine)


  Mrv1652309092221592D          

 13 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1968   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1968   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7679   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9113    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9113    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6257   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6257   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3402    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3402    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0547   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7692    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
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3D MOL for HMDB0341150 (D-(+)-Galactosamine)

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3D SDF for HMDB0341150 (D-(+)-Galactosamine)

  Mrv1652309092221592D          

 13 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1968   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1968   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7679   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9113    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9113    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6257   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6257   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3402    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3402    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0547   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7692    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341150

> <DATABASE_NAME>
hmdb

> <SMILES>
Cl.NC(C=O)C(O)C(O)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO5.ClH/c7-3(1-8)5(11)6(12)4(10)2-9;/h1,3-6,9-12H,2,7H2;1H

> <INCHI_KEY>
CBOJBBMQJBVCMW-UHFFFAOYSA-N

> <FORMULA>
C6H14ClNO5

> <MOLECULAR_WEIGHT>
215.63

> <EXACT_MASS>
215.0560503

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
16.816566374763987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3,4,5,6-tetrahydroxyhexanal hydrochloride

> <JCHEM_LOGP>
-3.6752423596666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.78033624534519

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.772820453381328

> <JCHEM_PKA_STRONGEST_BASIC>
6.859450450471125

> <JCHEM_POLAR_SURFACE_AREA>
124.01000000000002

> <JCHEM_REFRACTIVITY>
39.003099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
glucosamine hydrochloride

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for HMDB0341150 (D-(+)-Galactosamine)
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PDB for HMDB0341150 (D-(+)-Galactosamine)
HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
HETATM    2  N   UNK     0       5.967  -1.925   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       5.967  -0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.634   0.385   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.300  -0.385   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.301   0.385   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.301   1.925   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.635  -0.385   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.635  -1.925   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.968   0.385   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.968   1.925   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      11.302  -0.385   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.636   0.385   0.000  0.00  0.00           O+0
CONECT    2    3                                                            
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   22    0
END

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3D PDB for HMDB0341150 (D-(+)-Galactosamine)
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SMILES for HMDB0341150 (D-(+)-Galactosamine)
Cl.NC(C=O)C(O)C(O)C(O)CO
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INCHI for HMDB0341150 (D-(+)-Galactosamine)
InChI=1S/C6H13NO5.ClH/c7-3(1-8)5(11)6(12)4(10)2-9;/h1,3-6,9-12H,2,7H2;1H
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC6H14ClNO5
Average Molecular Weight215.63
Monoisotopic Molecular Weight215.0560503
IUPAC Name2-amino-3,4,5,6-tetrahydroxyhexanal hydrochloride
Traditional Nameglucosamine hydrochloride
CAS Registry NumberNot Available
SMILES
Cl.NC(C=O)C(O)C(O)C(O)CO
InChI Identifier
InChI=1S/C6H13NO5.ClH/c7-3(1-8)5(11)6(12)4(10)2-9;/h1,3-6,9-12H,2,7H2;1H
InChI KeyCBOJBBMQJBVCMW-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
    • 

  • Amino saccharide
    • 

  • Beta-hydroxy aldehyde
    • 

  • 1,3-aminoalcohol
    • 

  • Secondary alcohol
    • 

  • Polyol
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Hydrochloride
    • 

  • Primary amine
    • 

  • Primary alcohol
    • 

  • Organonitrogen compound
    • 

  • Primary aliphatic amine
    • 

  • Carbonyl group
    • 

  • Amine
    • 

  • Aldehyde
    • 

  • Alcohol
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot 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
PropertyValueSource
logP-3.7ChemAxon
pKa (Strongest Acidic)12.77ChemAxon
pKa (Strongest Basic)6.86ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area124.01 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity39 m³·mol⁻¹ChemAxon
Polarizability16.82 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Predicted Kovats Retention Indices
Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
    • 

  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal  details
UrineDetected 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 IDNot Available
KNApSAcK IDNot Available
Chemspider ID4508466  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5351447  
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. Neto FC, Raftery D: Expanding Urinary Metabolite Annotation through Integrated Mass Spectral Similarity Networking. Anal Chem. 2021 Sep 7;93(35):12001-12010. doi: 10.1021/acs.analchem.1c02041. Epub 2021 Aug 26. [PubMed:34436864  ]