MiMeDB: Showing metabocard for kojibiose (MMDBc0054527)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 23:16:45 UTC

Update Date

2024-04-30 20:54:02 UTC

Metabolite ID

MMDBc0054527

Metabolite Identification

Common Name

kojibiose

Description

Kojibiose is a disaccharide. It can be found in honey, koji extract, sweet potato starch, sake and beer, and also in polysaccharides and sugar chains of glycoproteins. There are many methods of preparation including the isolation of a partial acetolyzate of dextran from Leuconostoc mecenteroides. However a more effective method with high efficiency was achieved using kojibiose phosphorylase with D-glucose and beta-D-glucose-1-phosphate as substrates. Kojibiose was also found as one of the components of glucose caramel, following thermal degradation.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0011742
     RDKit          3D
Kojibiose
 45 45  0  0  0  0  0  0  0  0999 V2000
    2.7191   -0.9919    2.6434 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6806   -1.3206    2.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530   -0.7349    0.9256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1691   -1.3595    0.7597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878   -0.6405    0.6674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9039   -0.8758   -0.5578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0839   -0.2093   -0.7315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1079    0.3042   -2.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0181   -0.8219   -2.9914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3531    0.8844    0.2418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6679    1.3448   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942    0.3285    1.6314 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8670    1.3523    2.5050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3414   -0.8695    1.7160 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0952   -1.9839    1.3498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353   -1.1094   -0.3075 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1413   -0.6375   -1.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2184   -0.6096   -0.4221 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1087   -0.9656    0.5547 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3257    0.8949   -0.6881 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4515    1.2581   -1.6761 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400    1.2346   -1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7958    2.6260   -1.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1728   -2.1627    2.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9875    0.3624    0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0428    0.4456    0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9114   -0.9514   -0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1381    0.8514   -2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9858    0.9156   -2.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4522   -1.6182   -2.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7003    1.7760    0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6136    2.0179   -0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3161    0.0587    1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200    2.0254    2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9724   -0.8955    2.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144   -2.8265    1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8066   -2.2062   -0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5274    0.0950   -1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327   -1.0637   -1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0294   -1.0662    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    1.3840    0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8811    1.2434   -2.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4449    0.9124   -0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695    0.7561   -2.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7253    2.8486   -2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 14  5  1  0
  2 24  1  0
  3 25  1  1
  5 26  1  6
  7 27  1  6
  8 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  1
 11 32  1  0
 12 33  1  1
 13 34  1  0
 14 35  1  1
 15 36  1  0
 16 37  1  6
 17 38  1  0
 18 39  1  6
 19 40  1  0
 20 41  1  1
 21 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
M  END


  Mrv0541 02241201532D          

 23 23  0  0  1  0            999 V2000
    7.8809   -7.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5928   -8.2329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5875   -9.0579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2993   -9.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0164   -9.0671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0216   -8.2421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3098   -7.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7386   -7.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7439   -7.0092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4609   -6.6012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4662   -5.7762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1832   -5.3683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1885   -4.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7544   -5.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1728   -7.0183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0321   -6.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0376   -5.7676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -9.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2941  -10.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8705   -9.4657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1639   -8.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8951   -5.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9056   -4.1354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  6  0  0  0
  4  5  1  0  0  0  0
  4 19  1  1  0  0  0
  5  6  1  0  0  0  0
  5 18  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  6  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  6  0  0  0
 11 12  1  0  0  0  0
 11 14  1  6  0  0  0
 12 13  1  0  0  0  0
 16 17  2  0  0  0  0
 12 22  1  1  0  0  0
 23 13  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054527

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h2,4-13,15-21H,1,3H2/t4-,5+,6-,7-,8-,9-,10+,11-,12+/m1/s1

> <INCHI_KEY>
PZDOWFGHCNHPQD-OQPGPFOOSA-N

> <FORMULA>
C12H22O11

> <MOLECULAR_WEIGHT>
342.2965

> <EXACT_MASS>
342.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
31.01802724419641

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanal

> <ALOGPS_LOGP>
-2.76

> <JCHEM_LOGP>
-5.339196208666666

> <ALOGPS_LOGS>
-0.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.297983543367408

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.81097949445139

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083708943893

> <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998

> <JCHEM_REFRACTIVITY>
69.7589

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.76e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kojibiose

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0011742
     RDKit          3D
Kojibiose
 45 45  0  0  0  0  0  0  0  0999 V2000
    2.7191   -0.9919    2.6434 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6806   -1.3206    2.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530   -0.7349    0.9256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1691   -1.3595    0.7597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878   -0.6405    0.6674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9039   -0.8758   -0.5578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0839   -0.2093   -0.7315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1079    0.3042   -2.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0181   -0.8219   -2.9914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3531    0.8844    0.2418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6679    1.3448   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942    0.3285    1.6314 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8670    1.3523    2.5050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3414   -0.8695    1.7160 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0952   -1.9839    1.3498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353   -1.1094   -0.3075 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1413   -0.6375   -1.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2184   -0.6096   -0.4221 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1087   -0.9656    0.5547 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3257    0.8949   -0.6881 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4515    1.2581   -1.6761 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400    1.2346   -1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7958    2.6260   -1.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1728   -2.1627    2.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9875    0.3624    0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0428    0.4456    0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9114   -0.9514   -0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1381    0.8514   -2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9858    0.9156   -2.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4522   -1.6182   -2.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7003    1.7760    0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6136    2.0179   -0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3161    0.0587    1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200    2.0254    2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9724   -0.8955    2.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144   -2.8265    1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8066   -2.2062   -0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5274    0.0950   -1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327   -1.0637   -1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0294   -1.0662    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    1.3840    0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8811    1.2434   -2.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4449    0.9124   -0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695    0.7561   -2.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7253    2.8486   -2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 14  5  1  0
  2 24  1  0
  3 25  1  1
  5 26  1  6
  7 27  1  6
  8 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  1
 11 32  1  0
 12 33  1  1
 13 34  1  0
 14 35  1  1
 15 36  1  0
 16 37  1  6
 17 38  1  0
 18 39  1  6
 19 40  1  0
 20 41  1  1
 21 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
M  END

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      14.711 -14.589   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.040 -15.368   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.030 -16.908   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.359 -17.687   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.697 -16.925   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.707 -15.385   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      17.378 -14.607   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      20.045 -14.624   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      20.055 -13.084   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.394 -12.322   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.404 -10.782   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.742 -10.021   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.752  -8.481   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      20.075 -10.004   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      22.723 -13.101   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      18.727 -12.305   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      18.737 -10.766   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      20.026 -17.704   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      17.349 -19.227   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      14.692 -17.669   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      13.373 -15.351   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      24.071 -10.799   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      24.090  -7.719   0.000  0.00  0.00           O+0
CONECT    1    2   21                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4   20                                                  
CONECT    4    3    5   19                                                  
CONECT    5    4    6   18                                                  
CONECT    6    5    7    8                                                  
CONECT    7    2    6                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11   13   22                                                  
CONECT   13   12   23                                                       
CONECT   14   11                                                            
CONECT   15   10                                                            
CONECT   16    9   17                                                       
CONECT   17   16                                                            
CONECT   18    5                                                            
CONECT   19    4                                                            
CONECT   20    3                                                            
CONECT   21    1                                                            
CONECT   22   12                                                            
CONECT   23   13                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

COMPND    HMDB0011742
HETATM    1  O1  UNL     1       2.719  -0.992   2.643  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.681  -1.321   2.123  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.053  -0.735   0.926  1.00  0.00           C  
HETATM    4  O2  UNL     1      -0.169  -1.360   0.760  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.288  -0.641   0.667  1.00  0.00           C  
HETATM    6  O3  UNL     1      -1.904  -0.876  -0.558  1.00  0.00           O  
HETATM    7  C4  UNL     1      -3.084  -0.209  -0.732  1.00  0.00           C  
HETATM    8  C5  UNL     1      -3.108   0.304  -2.175  1.00  0.00           C  
HETATM    9  O4  UNL     1      -3.018  -0.822  -2.991  1.00  0.00           O  
HETATM   10  C6  UNL     1      -3.353   0.884   0.242  1.00  0.00           C  
HETATM   11  O5  UNL     1      -4.668   1.345  -0.000  1.00  0.00           O  
HETATM   12  C7  UNL     1      -3.294   0.329   1.631  1.00  0.00           C  
HETATM   13  O6  UNL     1      -2.867   1.352   2.505  1.00  0.00           O  
HETATM   14  C8  UNL     1      -2.341  -0.869   1.716  1.00  0.00           C  
HETATM   15  O7  UNL     1      -3.095  -1.984   1.350  1.00  0.00           O  
HETATM   16  C9  UNL     1       1.835  -1.109  -0.308  1.00  0.00           C  
HETATM   17  O8  UNL     1       1.141  -0.638  -1.450  1.00  0.00           O  
HETATM   18  C10 UNL     1       3.218  -0.610  -0.422  1.00  0.00           C  
HETATM   19  O9  UNL     1       4.109  -0.966   0.555  1.00  0.00           O  
HETATM   20  C11 UNL     1       3.326   0.895  -0.688  1.00  0.00           C  
HETATM   21  O10 UNL     1       2.451   1.258  -1.676  1.00  0.00           O  
HETATM   22  C12 UNL     1       4.740   1.235  -1.063  1.00  0.00           C  
HETATM   23  O11 UNL     1       4.796   2.626  -1.260  1.00  0.00           O  
HETATM   24  H1  UNL     1       1.173  -2.163   2.634  1.00  0.00           H  
HETATM   25  H2  UNL     1       0.987   0.362   0.956  1.00  0.00           H  
HETATM   26  H3  UNL     1      -1.043   0.446   0.718  1.00  0.00           H  
HETATM   27  H4  UNL     1      -3.911  -0.951  -0.648  1.00  0.00           H  
HETATM   28  H5  UNL     1      -2.138   0.851  -2.298  1.00  0.00           H  
HETATM   29  H6  UNL     1      -3.986   0.916  -2.382  1.00  0.00           H  
HETATM   30  H7  UNL     1      -3.452  -1.618  -2.599  1.00  0.00           H  
HETATM   31  H8  UNL     1      -2.700   1.776   0.096  1.00  0.00           H  
HETATM   32  H9  UNL     1      -4.614   2.018  -0.729  1.00  0.00           H  
HETATM   33  H10 UNL     1      -4.316   0.059   1.958  1.00  0.00           H  
HETATM   34  H11 UNL     1      -2.320   2.025   2.030  1.00  0.00           H  
HETATM   35  H12 UNL     1      -1.972  -0.896   2.737  1.00  0.00           H  
HETATM   36  H13 UNL     1      -2.614  -2.827   1.416  1.00  0.00           H  
HETATM   37  H14 UNL     1       1.807  -2.206  -0.393  1.00  0.00           H  
HETATM   38  H15 UNL     1       0.527   0.095  -1.229  1.00  0.00           H  
HETATM   39  H16 UNL     1       3.633  -1.064  -1.377  1.00  0.00           H  
HETATM   40  H17 UNL     1       5.029  -1.066   0.189  1.00  0.00           H  
HETATM   41  H18 UNL     1       3.010   1.384   0.255  1.00  0.00           H  
HETATM   42  H19 UNL     1       2.881   1.243  -2.582  1.00  0.00           H  
HETATM   43  H20 UNL     1       5.445   0.912  -0.272  1.00  0.00           H  
HETATM   44  H21 UNL     1       4.970   0.756  -2.025  1.00  0.00           H  
HETATM   45  H22 UNL     1       4.725   2.849  -2.225  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   24
CONECT    3    4   16   25
CONECT    4    5
CONECT    5    6   14   26
CONECT    6    7
CONECT    7    8   10   27
CONECT    8    9   28   29
CONECT    9   30
CONECT   10   11   12   31
CONECT   11   32
CONECT   12   13   14   33
CONECT   13   34
CONECT   14   15   35
CONECT   15   36
CONECT   16   17   18   37
CONECT   17   38
CONECT   18   19   20   39
CONECT   19   40
CONECT   20   21   22   41
CONECT   21   42
CONECT   22   23   43   44
CONECT   23   45
END

HMDB0011742
     RDKit          3D
Kojibiose
 45 45  0  0  0  0  0  0  0  0999 V2000
    2.7191   -0.9919    2.6434 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6806   -1.3206    2.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530   -0.7349    0.9256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1691   -1.3595    0.7597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878   -0.6405    0.6674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9039   -0.8758   -0.5578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0839   -0.2093   -0.7315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1079    0.3042   -2.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0181   -0.8219   -2.9914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3531    0.8844    0.2418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6679    1.3448   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942    0.3285    1.6314 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8670    1.3523    2.5050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3414   -0.8695    1.7160 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0952   -1.9839    1.3498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353   -1.1094   -0.3075 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1413   -0.6375   -1.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2184   -0.6096   -0.4221 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1087   -0.9656    0.5547 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3257    0.8949   -0.6881 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4515    1.2581   -1.6761 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400    1.2346   -1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7958    2.6260   -1.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1728   -2.1627    2.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9875    0.3624    0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0428    0.4456    0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9114   -0.9514   -0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1381    0.8514   -2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9858    0.9156   -2.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4522   -1.6182   -2.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7003    1.7760    0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6136    2.0179   -0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3161    0.0587    1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200    2.0254    2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9724   -0.8955    2.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144   -2.8265    1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8066   -2.2062   -0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5274    0.0950   -1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327   -1.0637   -1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0294   -1.0662    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    1.3840    0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8811    1.2434   -2.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4449    0.9124   -0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695    0.7561   -2.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7253    2.8486   -2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 14  5  1  0
  2 24  1  0
  3 25  1  1
  5 26  1  6
  7 27  1  6
  8 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  1
 11 32  1  0
 12 33  1  1
 13 34  1  0
 14 35  1  1
 15 36  1  0
 16 37  1  6
 17 38  1  0
 18 39  1  6
 19 40  1  0
 20 41  1  1
 21 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
M  END

Synonyms

Value	Source
2-alpha-D-Glucosyl-D-glucose	ChEBI
2-O-alpha-D-Glucopyranosyl-D-glucose	ChEBI
2-a-D-Glucosyl-D-glucose	Generator
2-Α-D-glucosyl-D-glucose	Generator
2-O-a-D-Glucopyranosyl-D-glucose	Generator
2-O-Α-D-glucopyranosyl-D-glucose	Generator
alpha-D-Glucopyranosyl-(1->2)-D-glucose	HMDB

Molecular Formula

C₁₂H₂₂O₁₁

Average Mass

342.2965

Monoisotopic Mass

342.116211546

IUPAC Name

(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanal

Traditional Name

kojibiose

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C12H22O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h2,4-13,15-21H,1,3H2/t4-,5+,6-,7-,8-,9-,10+,11-,12+/m1/s1

InChI Key

PZDOWFGHCNHPQD-OQPGPFOOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty alcohol
Beta-hydroxy aldehyde
Oxane
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Aldehyde
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

glycosylglucose (CHEBI:33020 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	276 g/L	ALOGPS
logP	-2.8	ALOGPS
logP	-5.3	ChemAxon
logS	-0.09	ALOGPS
pKa (Strongest Acidic)	11.81	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	197.37 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	69.76 m³·mol⁻¹	ChemAxon
Polarizability	31.02 Å³	ChemAxon
Number of Rings	1	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 (Non-derivatized) - 70eV, Positive	splash10-0c00-9457000000-a866b56894a4e8d806a8	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive	splash10-014i-6552029000-c29888472caf1d1d68b8	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03gl-2905000000-8bf651ca25b73c853743	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9800000000-234840e4e313c09c7d0a	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9500000000-bcfdfae4d6b38226d13a	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-07dx-6942000000-39e32f932f7fb4e306ab	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08or-9820000000-d52d51c13ee6f76893de	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08ic-9800000000-81ba26007e88108c156e	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0209000000-9c57c21d3b1031f83981	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01p5-9300000000-08deb53a41692890f75a	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-08fv-9600000000-2dc56229504b2f243bd3	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-006x-1349000000-8da82e295fc963bba0d1	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4r-9110000000-2c550bf7af817d0b0ea2	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-4784be2b5ba1064518ff	2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

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
Prostate cancer		Association	Human Blood	HMDB	19212411

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	2
Bacteria	Proteobacteria	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
Human Blood	Detected and Quantified	0.5		0.0	1.0	uM	Adult (>18 years old)	Both	Prostate Cancer	HMDB	19212411

External Links

HMDB ID

HMDB0011742

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Kojibiose

METLIN ID

Not Available

PubChem Compound

164939

PDB ID

Not Available

ChEBI ID

33020

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. doi: 10.1194/jlr.R600022-JLR200. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. doi: 10.1194/jlr.R700005-JLR200. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for kojibiose (MMDBc0054527)

MOL for #<Metabolite:0x00007fecf0c3ed50>

3D MOL for #<Metabolite:0x00007fecf0c3ed50>

3D SDF for #<Metabolite:0x00007fecf0c3ed50>

3D-SDF for #<Metabolite:0x00007fecf0c3ed50>

PDB for #<Metabolite:0x00007fecf0c3ed50>

3D PDB for #<Metabolite:0x00007fecf0c3ed50>

SMILES for #<Metabolite:0x00007fecf0c3ed50>

INCHI for #<Metabolite:0x00007fecf0c3ed50>

Structure for #<Metabolite:0x00007fecf0c3ed50>

3D Structure for #<Metabolite:0x00007fecf0c3ed50>