MiMeDB: Showing metabocard for beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc6S (MMDBc0055744)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:03:58 UTC

Update Date

2022-08-12 20:09:27 UTC

Metabolite ID

MMDBc0055744

Metabolite Identification

Common Name

beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc6S

Description

beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc6S(2-), also known as b-D-4-deoxy-delta(4)-glcpa-(1->3)-b-D-galpnac6S, belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group. Based on a literature review very few articles have been published on beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc6S(2-).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222032D          

 38 39  0  0  1  0            999 V2000
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  5  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
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -5.8855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -7.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  4  0  0  0
  5  2  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  1  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  4  2  0  0  0  0
  8 15  1  6  0  0  0
 16  4  1  0  0  0  0
  5 17  1  1  0  0  0
  9 18  1  1  0  0  0
 10 19  1  1  0  0  0
 20 12  2  0  0  0  0
 21 12  1  0  0  0  0
 13 22  1  1  0  0  0
 26  3  1  0  0  0  0
 27  7  1  0  0  0  0
 27 13  1  0  0  0  0
 28  6  1  0  0  0  0
 28 14  1  0  0  0  0
 11 29  1  6  0  0  0
 14 29  1  1  0  0  0
 30 23  1  0  0  0  0
 30 24  2  0  0  0  0
 30 25  2  0  0  0  0
 30 26  1  0  0  0  0
  5 31  1  6  0  0  0
  7 32  1  6  0  0  0
  8 33  1  1  0  0  0
  9 34  1  1  0  0  0
 10 35  1  6  0  0  0
 11 36  1  6  0  0  0
 13 37  1  6  0  0  0
 14 38  1  6  0  0  0
M  CHG  2  16  -1  21  -1
M  END


  Mrv1652306172222032D          

 38 39  0  0  1  0            999 V2000
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  5  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
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -5.8855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -7.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  4  0  0  0
  5  2  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  1  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  4  2  0  0  0  0
  8 15  1  6  0  0  0
 16  4  1  0  0  0  0
  5 17  1  1  0  0  0
  9 18  1  1  0  0  0
 10 19  1  1  0  0  0
 20 12  2  0  0  0  0
 21 12  1  0  0  0  0
 13 22  1  1  0  0  0
 26  3  1  0  0  0  0
 27  7  1  0  0  0  0
 27 13  1  0  0  0  0
 28  6  1  0  0  0  0
 28 14  1  0  0  0  0
 11 29  1  6  0  0  0
 14 29  1  1  0  0  0
 30 23  1  0  0  0  0
 30 24  2  0  0  0  0
 30 25  2  0  0  0  0
 30 26  1  0  0  0  0
  5 31  1  6  0  0  0
  7 32  1  6  0  0  0
  8 33  1  1  0  0  0
  9 34  1  1  0  0  0
 10 35  1  6  0  0  0
 11 36  1  6  0  0  0
 13 37  1  6  0  0  0
 14 38  1  6  0  0  0
M  CHG  2  16  -1  21  -1
M  END
> <DATABASE_ID>
MMDBc0055744

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]1(O)O[C@]([H])(COS(O)(=O)=O)[C@]([H])(O)[C@]([H])(O[C@]2([H])OC(=C[C@]([H])(O)[C@@]2([H])O)C([O-])=O)[C@@]1([H])N=C(C)[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C14H21NO14S/c1-4(16)15-8-11(10(19)7(27-13(8)22)3-26-30(23,24)25)29-14-9(18)5(17)2-6(28-14)12(20)21/h2,5,7-11,13-14,17-19,22H,3H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)/p-2/t5-,7+,8+,9+,10-,11+,13+,14-/m0/s1

> <INCHI_KEY>
BUJZTFINDCQRGP-MUODBDBBSA-L

> <FORMULA>
C14H19NO14S

> <MOLECULAR_WEIGHT>
457.36

> <EXACT_MASS>
457.05372263

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.150919102764796

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S)-2-{[(2R,3R,4R,5R,6R)-2,5-dihydroxy-3-[(1-oxidoethylidene)amino]-6-[(sulfooxy)methyl]oxan-4-yl]oxy}-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate

> <JCHEM_LOGP>
-4.952778605005472

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1050706669676917

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.063135394939403

> <JCHEM_PKA_STRONGEST_BASIC>
-3.454487070785297

> <JCHEM_POLAR_SURFACE_AREA>
247.75999999999993

> <JCHEM_REFRACTIVITY>
111.5673

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4S,5R,6R)-6-{[(2R,3R,4R,5R,6R)-2,5-dihydroxy-3-[(1-oxidoethylidene)amino]-6-[(sulfooxy)methyl]oxan-4-yl]oxy}-4,5-dihydroxy-5,6-dihydro-4H-pyran-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -1.334  -6.930   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O-1
HETATM   17  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O-1
HETATM   22  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.105 -10.986   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668 -13.090   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.565 -13.654   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   30  S   UNK     0       5.335 -12.320   0.000  0.00  0.00           S+0
HETATM   31  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.001  -8.470   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.000  -6.160   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.001  -3.850   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.667  -6.160   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.334  -8.470   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.334  -8.470   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.334  -3.850   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2    5    6                                                       
CONECT    3    7   26                                                       
CONECT    4    1   15   16                                                  
CONECT    5    2    9   17   31                                             
CONECT    6    2   12   28                                                  
CONECT    7    3   10   27   32                                             
CONECT    8   11   13   15   33                                             
CONECT    9    5   14   18   34                                             
CONECT   10    7   11   19   35                                             
CONECT   11    8   10   29   36                                             
CONECT   12    6   20   21                                                  
CONECT   13    8   22   27   37                                             
CONECT   14    9   28   29   38                                             
CONECT   15    4    8                                                       
CONECT   16    4                                                            
CONECT   17    5                                                            
CONECT   18    9                                                            
CONECT   19   10                                                            
CONECT   20   12                                                            
CONECT   21   12                                                            
CONECT   22   13                                                            
CONECT   23   30                                                            
CONECT   24   30                                                            
CONECT   25   30                                                            
CONECT   26    3   30                                                       
CONECT   27    7   13                                                       
CONECT   28    6   14                                                       
CONECT   29   11   14                                                       
CONECT   30   23   24   25   26                                             
CONECT   31    5                                                            
CONECT   32    7                                                            
CONECT   33    8                                                            
CONECT   34    9                                                            
CONECT   35   10                                                            
CONECT   36   11                                                            
CONECT   37   13                                                            
CONECT   38   14                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   78    0
END

Synonyms

Value	Source
beta-D-4-Deoxy-Delta(4)-glcpa-(1->3)-beta-D-galpnac6S	ChEBI
b-D-4-Deoxy-delta(4)-glcpa-(1->3)-b-D-galpnac6S	Generator
Β-D-4-deoxy-δ(4)-glcpa-(1->3)-β-D-galpnac6S	Generator
b-D-4-Deoxy-delta(4)-glcpa-(1->3)-b-D-galpnac6S(2-)	Generator
Β-D-4-deoxy-δ(4)-glcpa-(1->3)-β-D-galpnac6S(2-)	Generator

Molecular Formula

C₁₄H₁₉NO₁₄S

Average Mass

457.36

Monoisotopic Mass

457.05372263

IUPAC Name

(2R,3R,4S)-2-{[(2R,3R,4R,5R,6R)-2,5-dihydroxy-3-[(1-oxidoethylidene)amino]-6-[(sulfooxy)methyl]oxan-4-yl]oxy}-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate

Traditional Name

(4S,5R,6R)-6-{[(2R,3R,4R,5R,6R)-2,5-dihydroxy-3-[(1-oxidoethylidene)amino]-6-[(sulfooxy)methyl]oxan-4-yl]oxy}-4,5-dihydroxy-5,6-dihydro-4H-pyran-2-carboxylate

CAS Registry Number

Not Available

SMILES

[H][C@@]1(O)O[C@]([H])(COS(O)(=O)=O)[C@]([H])(O)[C@]([H])(O[C@]2([H])OC(=C[C@]([H])(O)[C@@]2([H])O)C([O-])=O)[C@@]1([H])N=C(C)[O-]

InChI Identifier

InChI=1S/C14H21NO14S/c1-4(16)15-8-11(10(19)7(27-13(8)22)3-26-30(23,24)25)29-14-9(18)5(17)2-6(28-14)12(20)21/h2,5,7-11,13-14,17-19,22H,3H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)/p-2/t5-,7+,8+,9+,10-,11+,13+,14-/m0/s1

InChI Key

BUJZTFINDCQRGP-MUODBDBBSA-L

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Acylaminosugars

Alternative Parents

Substituents

Acylaminosugar
N-acyl-alpha-hexosamine
Disaccharide sulfate
Disaccharide
Oxane
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Acetamide
Organic sulfuric acid or derivatives
Carboxamide group
Hemiacetal
Secondary carboxylic acid amide
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organic oxide
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organopnictogen compound
Organonitrogen compound
Organic anion
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-6-O-sulfonato-D-galactopyranose(2-) (CHEBI:63267 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	-5	ChemAxon
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	247.76 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	111.57 m³·mol⁻¹	ChemAxon
Polarizability	39.15 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	3	Human

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26333063

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46926245

PDB ID

Not Available

ChEBI ID

63267

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc6S (MMDBc0055744)

MOL for #<Metabolite:0x00007fecb5757610>

3D MOL for #<Metabolite:0x00007fecb5757610>

3D SDF for #<Metabolite:0x00007fecb5757610>

3D-SDF for #<Metabolite:0x00007fecb5757610>

PDB for #<Metabolite:0x00007fecb5757610>

3D PDB for #<Metabolite:0x00007fecb5757610>

SMILES for #<Metabolite:0x00007fecb5757610>

INCHI for #<Metabolite:0x00007fecb5757610>

Structure for #<Metabolite:0x00007fecb5757610>

3D Structure for #<Metabolite:0x00007fecb5757610>