Showing metabocard for 2-Amino-2-deoxy-D-galactopyranose (MMDBc0000294)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-10-28 00:08:56 UTC
Update Date2022-08-31 00:17:14 UTC
Metabolite IDMMDBc0000294
Metabolite Identification
Common Name2-Amino-2-deoxy-D-galactopyranose
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f91e5b99550>


  Mrv0541 02241220482D          

 12 12  0  0  1  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  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
    0.0000    0.8250    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  1  0  0  0
  4 10  1  6  0  0  0
  3 11  1  6  0  0  0
  1 12  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f91e5b99550>

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3D SDF for #<Metabolite:0x00007f91e5b99550>

  Mrv0541 02241220482D          

 12 12  0  0  1  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  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
    0.0000    0.8250    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  1  0  0  0
  4 10  1  6  0  0  0
  3 11  1  6  0  0  0
  1 12  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000294

> <DATABASE_NAME>
MIME

> <SMILES>
N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1

> <INCHI_KEY>
MSWZFWKMSRAUBD-GASJEMHNSA-N

> <FORMULA>
C6H13NO5

> <MOLECULAR_WEIGHT>
179.1711

> <EXACT_MASS>
179.079372531

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
16.72160796755784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R,5R,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol

> <ALOGPS_LOGP>
-2.73

> <JCHEM_LOGP>
-3.0394210146666665

> <ALOGPS_LOGS>
0.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.974072372694078

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.726975176724002

> <JCHEM_PKA_STRONGEST_BASIC>
8.229727434444008

> <JCHEM_POLAR_SURFACE_AREA>
116.17000000000002

> <JCHEM_REFRACTIVITY>
37.58089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.51e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
galactosamine

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f91e5b99550>
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PDB for #<Metabolite:0x00007f91e5b99550>
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1    2   12                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6                                                            
CONECT    9    5                                                            
CONECT   10    4                                                            
CONECT   11    3                                                            
CONECT   12    1                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for #<Metabolite:0x00007f91e5b99550>
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SMILES for #<Metabolite:0x00007f91e5b99550>
N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O
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INCHI for #<Metabolite:0x00007f91e5b99550>
InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1
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Synonyms
ValueSource
2-Amino-2-deoxy-D-galactoseChEBI
ChondrosamineChEBI
D-2-Amino-2-deoxygalactoseChEBI
D-ChondrosamineChEBI
D-GalNChEBI
GalactosamineChEBI
D-GalactosamineChEBI
Molecular FormulaC6H13NO5
Average Mass179.1711
Monoisotopic Mass179.079372531
IUPAC Name(3R,4R,5R,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
Traditional Namegalactosamine
CAS Registry Number7535-00-4
SMILES
N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1
InChI KeyMSWZFWKMSRAUBD-GASJEMHNSA-N