MiMeDB: Showing metabocard for N,N'-diacetylchitobiono-1,5-lactone (MMDBc0056159)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:18:27 UTC

Update Date

2022-08-12 20:09:36 UTC

Metabolite ID

MMDBc0056159

Metabolite Identification

Common Name

N,N'-diacetylchitobiono-1,5-lactone

Description

Chitobionolactone belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group. Based on a literature review very few articles have been published on Chitobionolactone.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222182D          

 38 39  0  0  1  0            999 V2000
    1.4289   -7.4250    0.0000 C   0  0  0  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
    0.7145   -1.2375    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
    1.4289   -6.6000    0.0000 C   0  0  0  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
    0.0000   -1.6500    0.0000 C   0  0  2  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
    0.7145   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  2  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   -1.6500    0.0000 C   0  0  2  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
    0.0000   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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
   -2.8579   -1.6500    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
   -2.1434   -1.2375    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   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    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
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    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
    0.0000   -5.7750    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   -0.8250    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
   -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
   -1.4289   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  4  0  0  0
  6  2  1  4  0  0  0
  7  3  1  1  0  0  0
  8  4  1  1  0  0  0
 11  7  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17  5  2  0  0  0  0
  9 17  1  6  0  0  0
 18  6  2  0  0  0  0
 10 18  1  6  0  0  0
 19  3  1  0  0  0  0
 20  4  1  0  0  0  0
 21  5  1  0  0  0  0
 22  6  1  0  0  0  0
 11 23  1  6  0  0  0
 12 24  1  6  0  0  0
 13 25  1  1  0  0  0
 26 15  2  0  0  0  0
 27  8  1  0  0  0  0
 27 15  1  0  0  0  0
 28  7  1  0  0  0  0
 28 16  1  0  0  0  0
 14 29  1  1  0  0  0
 16 29  1  1  0  0  0
  7 30  1  6  0  0  0
  8 31  1  6  0  0  0
  9 32  1  1  0  0  0
 10 33  1  1  0  0  0
 11 34  1  1  0  0  0
 12 35  1  6  0  0  0
 13 36  1  6  0  0  0
 14 37  1  1  0  0  0
 16 38  1  6  0  0  0
M  END


  Mrv1652306172222182D          

 38 39  0  0  1  0            999 V2000
    1.4289   -7.4250    0.0000 C   0  0  0  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
    0.7145   -1.2375    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
    1.4289   -6.6000    0.0000 C   0  0  0  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
    0.0000   -1.6500    0.0000 C   0  0  2  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
    0.7145   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  2  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   -1.6500    0.0000 C   0  0  2  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
    0.0000   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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
   -2.8579   -1.6500    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
   -2.1434   -1.2375    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   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    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
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    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
    0.0000   -5.7750    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   -0.8250    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
   -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
   -1.4289   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  4  0  0  0
  6  2  1  4  0  0  0
  7  3  1  1  0  0  0
  8  4  1  1  0  0  0
 11  7  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17  5  2  0  0  0  0
  9 17  1  6  0  0  0
 18  6  2  0  0  0  0
 10 18  1  6  0  0  0
 19  3  1  0  0  0  0
 20  4  1  0  0  0  0
 21  5  1  0  0  0  0
 22  6  1  0  0  0  0
 11 23  1  6  0  0  0
 12 24  1  6  0  0  0
 13 25  1  1  0  0  0
 26 15  2  0  0  0  0
 27  8  1  0  0  0  0
 27 15  1  0  0  0  0
 28  7  1  0  0  0  0
 28 16  1  0  0  0  0
 14 29  1  1  0  0  0
 16 29  1  1  0  0  0
  7 30  1  6  0  0  0
  8 31  1  6  0  0  0
  9 32  1  1  0  0  0
 10 33  1  1  0  0  0
 11 34  1  1  0  0  0
 12 35  1  6  0  0  0
 13 36  1  6  0  0  0
 14 37  1  1  0  0  0
 16 38  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0056159

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H26N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-14,16,19-20,23-25H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11-,12-,13-,14-,16+/m1/s1

> <INCHI_KEY>
QEWMGEYMXSBQHP-XYLIUAONSA-N

> <FORMULA>
C16H26N2O11

> <MOLECULAR_WEIGHT>
422.387

> <EXACT_MASS>
422.153659665

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.91424897844787

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-{[(2R,3S,4R,5R)-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)-6-oxooxan-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid

> <JCHEM_LOGP>
-3.452970965000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.791601797145702

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.179533628277294

> <JCHEM_PKA_STRONGEST_BASIC>
1.3301884627697926

> <JCHEM_POLAR_SURFACE_AREA>
211.08999999999997

> <JCHEM_REFRACTIVITY>
90.43809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-{[(2R,3S,4R,5R)-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)-6-oxooxan-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid

> <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 -13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668  -5.390   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       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667 -12.320   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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  -3.080   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       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       1.334 -11.550   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      -4.001  -5.390   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   30  H   UNK     0       0.000  -1.540   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.000  -6.160   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.000 -10.780   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.001  -3.850   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.667  -1.540   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.334  -3.850   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      -2.667  -6.160   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    7   19                                                       
CONECT    4    8   20                                                       
CONECT    5    1   17   21                                                  
CONECT    6    2   18   22                                                  
CONECT    7    3   11   28   30                                             
CONECT    8    4   14   27   31                                             
CONECT    9   13   15   17   32                                             
CONECT   10   12   16   18   33                                             
CONECT   11    7   12   23   34                                             
CONECT   12   10   11   24   35                                             
CONECT   13    9   14   25   36                                             
CONECT   14    8   13   29   37                                             
CONECT   15    9   26   27                                                  
CONECT   16   10   28   29   38                                             
CONECT   17    5    9                                                       
CONECT   18    6   10                                                       
CONECT   19    3                                                            
CONECT   20    4                                                            
CONECT   21    5                                                            
CONECT   22    6                                                            
CONECT   23   11                                                            
CONECT   24   12                                                            
CONECT   25   13                                                            
CONECT   26   15                                                            
CONECT   27    8   15                                                       
CONECT   28    7   16                                                       
CONECT   29   14   16                                                       
CONECT   30    7                                                            
CONECT   31    8                                                            
CONECT   32    9                                                            
CONECT   33   10                                                            
CONECT   34   11                                                            
CONECT   35   12                                                            
CONECT   36   13                                                            
CONECT   37   14                                                            
CONECT   38   16                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   78    0
END

Synonyms

Not Available

Molecular Formula

C₁₆H₂₆N₂O₁₁

Average Mass

422.387

Monoisotopic Mass

422.153659665

IUPAC Name

N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-{[(2R,3S,4R,5R)-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)-6-oxooxan-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid

Traditional Name

N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-{[(2R,3S,4R,5R)-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)-6-oxooxan-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid

CAS Registry Number

Not Available

SMILES

[H][C@]1(CO)OC(=O)[C@]([H])(N=C(C)O)[C@@]([H])(O)[C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])N=C(C)O

InChI Identifier

InChI=1S/C16H26N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-14,16,19-20,23-25H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11-,12-,13-,14-,16+/m1/s1

InChI Key

QEWMGEYMXSBQHP-XYLIUAONSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

N-acyl-alpha-hexosamines

Alternative Parents

Substituents

N-acyl-alpha-hexosamine
Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Glycosyl compound
O-glycosyl compound
Alpha-amino acid or derivatives
Delta valerolactone
Delta_valerolactone
Monosaccharide
Oxane
Acetamide
Carboxamide group
Carboxylic acid ester
Lactone
Secondary carboxylic acid amide
Secondary alcohol
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic nitrogen compound
Organopnictogen compound
Primary alcohol
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	-3.5	ChemAxon
pKa (Strongest Acidic)	5.18	ChemAxon
pKa (Strongest Basic)	1.33	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	211.09 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	90.44 m³·mol⁻¹	ChemAxon
Polarizability	39.91 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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_6_5) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum

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
Eukaryota/Fungi	Ascomycota	1

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

394985

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

448063

PDB ID

Not Available

ChEBI ID

Not Available

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 N,N'-diacetylchitobiono-1,5-lactone (MMDBc0056159)

MOL for #<Metabolite:0x00007fecfaf88808>

3D MOL for #<Metabolite:0x00007fecfaf88808>

3D SDF for #<Metabolite:0x00007fecfaf88808>

3D-SDF for #<Metabolite:0x00007fecfaf88808>

PDB for #<Metabolite:0x00007fecfaf88808>

3D PDB for #<Metabolite:0x00007fecfaf88808>

SMILES for #<Metabolite:0x00007fecfaf88808>

INCHI for #<Metabolite:0x00007fecfaf88808>

Structure for #<Metabolite:0x00007fecfaf88808>

3D Structure for #<Metabolite:0x00007fecfaf88808>