MiMeDB: Showing metabocard for Cellobiose (MMDBc0000017)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-10-27 23:24:55 UTC

Update Date

2024-04-30 19:30:51 UTC

Metabolite ID

MMDBc0000017

Metabolite Identification

Common Name

Cellobiose

Description

Cellobiose is a disaccharide consisting of two glucose units in a beta (1-4) glycosidic linkage. Obtained from the partial hydrolysis of cellulose, cellobiose is commonly used as an indicator carbohydrate for intestinal permeability in Crohn's disease and malabsorption syndrome. This carbohydrate is exogenous and is a microbial breakdown product from plant material (cellulose). It is not produced by the body nor is it readily metabolized by the body, but may be found in some food products (vegetables, fruits, corn syrups, etc.). Recent studies have shown that cellobiose can be processed or metabolized by endogenous beta glycosidases in the mammalian small intestine (PMID 18752931 ). Cellobiose is also a microbe metabolite.

Structure

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

HMDB0000055
     RDKit          3D
Cellobiose
 45 46  0  0  0  0  0  0  0  0999 V2000
    3.3309    3.1106   -0.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8681    1.8264   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9234    0.8488    0.6591 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7562    0.8385   -0.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9013   -0.2167    0.2525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1979   -0.0650   -0.5516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138   -0.0324    0.0976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3925   -1.0811   -0.2961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4082   -1.2915    0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7688   -1.4531    2.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888   -0.9226   -1.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1027    0.3317   -2.0113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2614    0.4426   -2.7949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1173    1.4377   -1.0125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9913    2.6448   -1.7137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0168    1.3719   -0.0074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4856    1.8336    1.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6306   -1.4808   -0.1454 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8482   -2.5948   -0.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418   -1.6433    0.9002 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4475   -2.8135    0.7010 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388   -0.4631    0.7581 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5355   -0.3776    1.8440 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3853    3.0330   -0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    1.8300    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0416    1.5422   -1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040    1.2495    1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6712   -0.3039    1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022   -0.1527    1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322   -2.0566   -0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9870   -2.2225    0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0836   -0.4180    0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7128   -0.5860    2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537    0.5154   -2.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0264    0.0279   -2.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1369    1.4818   -0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779    2.5053   -2.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1858    2.0742   -0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736    1.8776    1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1779   -1.2419   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267   -3.2725   -0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588   -1.6460    1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3537   -2.6026    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2701   -0.6041   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406   -1.2810    2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22  3  1  0
 16  7  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  1
  5 28  1  1
  7 29  1  1
  8 30  1  6
  9 31  1  0
  9 32  1  0
 10 33  1  0
 12 34  1  6
 13 35  1  0
 14 36  1  1
 15 37  1  0
 16 38  1  6
 17 39  1  0
 18 40  1  6
 19 41  1  0
 20 42  1  1
 21 43  1  0
 22 44  1  6
 23 45  1  0
M  END

Cellobiose.mol
  Mrv1652303182019232D          

 23 24  0  0  0  0            999 V2000
    0.8250    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  1  0  0  0
 10 23  1  0  0  0  0
  3 23  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000017

> <DATABASE_NAME>
MIME

> <SMILES>
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1

> <INCHI_KEY>
GUBGYTABKSRVRQ-QRZGKKJRSA-N

> <FORMULA>
C12H22O11

> <MOLECULAR_WEIGHT>
342.2965

> <EXACT_MASS>
342.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
31.080234566711404

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.01

> <JCHEM_LOGP>
-4.703374863666666

> <ALOGPS_LOGS>
0.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.173689317234608

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.254374125721942

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835652988272

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
68.3367

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.86e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-cellobiose

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000055
     RDKit          3D
Cellobiose
 45 46  0  0  0  0  0  0  0  0999 V2000
    3.3309    3.1106   -0.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8681    1.8264   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9234    0.8488    0.6591 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7562    0.8385   -0.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9013   -0.2167    0.2525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1979   -0.0650   -0.5516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138   -0.0324    0.0976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3925   -1.0811   -0.2961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4082   -1.2915    0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7688   -1.4531    2.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888   -0.9226   -1.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1027    0.3317   -2.0113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2614    0.4426   -2.7949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1173    1.4377   -1.0125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9913    2.6448   -1.7137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0168    1.3719   -0.0074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4856    1.8336    1.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6306   -1.4808   -0.1454 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8482   -2.5948   -0.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418   -1.6433    0.9002 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4475   -2.8135    0.7010 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388   -0.4631    0.7581 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5355   -0.3776    1.8440 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3853    3.0330   -0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    1.8300    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0416    1.5422   -1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040    1.2495    1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6712   -0.3039    1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022   -0.1527    1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322   -2.0566   -0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9870   -2.2225    0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0836   -0.4180    0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7128   -0.5860    2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537    0.5154   -2.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0264    0.0279   -2.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1369    1.4818   -0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779    2.5053   -2.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1858    2.0742   -0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736    1.8776    1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1779   -1.2419   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267   -3.2725   -0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588   -1.6460    1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3537   -2.6026    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2701   -0.6041   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406   -1.2810    2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22  3  1  0
 16  7  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  1
  5 28  1  1
  7 29  1  1
  8 30  1  6
  9 31  1  0
  9 32  1  0
 10 33  1  0
 12 34  1  6
 13 35  1  0
 14 36  1  1
 15 37  1  0
 16 38  1  6
 17 39  1  0
 18 40  1  6
 19 41  1  0
 20 42  1  1
 21 43  1  0
 22 44  1  6
 23 45  1  0
M  END

HEADER    PROTEIN                                 18-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Cellobiose.mol                                    
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-MAR-20         0                                  
HETATM    1  O   UNK     0       1.540   5.335   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.770   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.080   2.667   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.850   4.001   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.390   1.334   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.850  -1.334   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.770  -1.334   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.540  -2.667   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.770  -4.001   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.540  -5.335   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -3.080  -2.667   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.850  -1.334   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.390  -1.334   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.080   0.000   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.850   1.334   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.770   1.334   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.770   1.334   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   23                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   12   22                                                  
CONECT   22   21                                                            
CONECT   23   10    3                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0000055
HETATM    1  O1  UNL     1       3.331   3.111  -0.057  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.868   1.826  -0.036  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.923   0.849   0.659  1.00  0.00           C  
HETATM    4  O2  UNL     1       1.756   0.839  -0.026  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.901  -0.217   0.253  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.198  -0.065  -0.552  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.414  -0.032   0.098  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.392  -1.081  -0.296  1.00  0.00           C  
HETATM    9  C6  UNL     1      -3.408  -1.291   0.828  1.00  0.00           C  
HETATM   10  O4  UNL     1      -2.769  -1.453   2.052  1.00  0.00           O  
HETATM   11  O5  UNL     1      -2.989  -0.923  -1.510  1.00  0.00           O  
HETATM   12  C7  UNL     1      -3.103   0.332  -2.011  1.00  0.00           C  
HETATM   13  O6  UNL     1      -4.261   0.443  -2.795  1.00  0.00           O  
HETATM   14  C8  UNL     1      -3.117   1.438  -1.012  1.00  0.00           C  
HETATM   15  O7  UNL     1      -2.991   2.645  -1.714  1.00  0.00           O  
HETATM   16  C9  UNL     1      -2.017   1.372  -0.007  1.00  0.00           C  
HETATM   17  O8  UNL     1      -2.486   1.834   1.209  1.00  0.00           O  
HETATM   18  C10 UNL     1       1.631  -1.481  -0.145  1.00  0.00           C  
HETATM   19  O9  UNL     1       0.848  -2.595  -0.241  1.00  0.00           O  
HETATM   20  C11 UNL     1       2.742  -1.643   0.900  1.00  0.00           C  
HETATM   21  O10 UNL     1       3.447  -2.813   0.701  1.00  0.00           O  
HETATM   22  C12 UNL     1       3.639  -0.463   0.758  1.00  0.00           C  
HETATM   23  O11 UNL     1       4.535  -0.378   1.844  1.00  0.00           O  
HETATM   24  H1  UNL     1       2.385   3.033  -0.301  1.00  0.00           H  
HETATM   25  H2  UNL     1       4.865   1.830   0.447  1.00  0.00           H  
HETATM   26  H3  UNL     1       4.042   1.542  -1.096  1.00  0.00           H  
HETATM   27  H4  UNL     1       2.804   1.249   1.696  1.00  0.00           H  
HETATM   28  H5  UNL     1       0.671  -0.304   1.333  1.00  0.00           H  
HETATM   29  H6  UNL     1      -1.202  -0.153   1.187  1.00  0.00           H  
HETATM   30  H7  UNL     1      -1.832  -2.057  -0.337  1.00  0.00           H  
HETATM   31  H8  UNL     1      -3.987  -2.222   0.648  1.00  0.00           H  
HETATM   32  H9  UNL     1      -4.084  -0.418   0.922  1.00  0.00           H  
HETATM   33  H10 UNL     1      -2.713  -0.586   2.487  1.00  0.00           H  
HETATM   34  H11 UNL     1      -2.254   0.515  -2.723  1.00  0.00           H  
HETATM   35  H12 UNL     1      -5.026   0.028  -2.299  1.00  0.00           H  
HETATM   36  H13 UNL     1      -4.137   1.482  -0.542  1.00  0.00           H  
HETATM   37  H14 UNL     1      -2.578   2.505  -2.606  1.00  0.00           H  
HETATM   38  H15 UNL     1      -1.186   2.074  -0.302  1.00  0.00           H  
HETATM   39  H16 UNL     1      -3.474   1.878   1.266  1.00  0.00           H  
HETATM   40  H17 UNL     1       2.178  -1.242  -1.097  1.00  0.00           H  
HETATM   41  H18 UNL     1       1.327  -3.273  -0.764  1.00  0.00           H  
HETATM   42  H19 UNL     1       2.259  -1.646   1.910  1.00  0.00           H  
HETATM   43  H20 UNL     1       4.354  -2.603   0.402  1.00  0.00           H  
HETATM   44  H21 UNL     1       4.270  -0.604  -0.142  1.00  0.00           H  
HETATM   45  H22 UNL     1       4.841  -1.281   2.121  1.00  0.00           H  
CONECT    1    2   24
CONECT    2    3   25   26
CONECT    3    4   22   27
CONECT    4    5
CONECT    5    6   18   28
CONECT    6    7
CONECT    7    8   16   29
CONECT    8    9   11   30
CONECT    9   10   31   32
CONECT   10   33
CONECT   11   12
CONECT   12   13   14   34
CONECT   13   35
CONECT   14   15   16   36
CONECT   15   37
CONECT   16   17   38
CONECT   17   39
CONECT   18   19   20   40
CONECT   19   41
CONECT   20   21   22   42
CONECT   21   43
CONECT   22   23   44
CONECT   23   45
END

HMDB0000055
     RDKit          3D
Cellobiose
 45 46  0  0  0  0  0  0  0  0999 V2000
    3.3309    3.1106   -0.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8681    1.8264   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9234    0.8488    0.6591 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7562    0.8385   -0.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9013   -0.2167    0.2525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1979   -0.0650   -0.5516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138   -0.0324    0.0976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3925   -1.0811   -0.2961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4082   -1.2915    0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7688   -1.4531    2.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888   -0.9226   -1.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1027    0.3317   -2.0113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2614    0.4426   -2.7949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1173    1.4377   -1.0125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9913    2.6448   -1.7137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0168    1.3719   -0.0074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4856    1.8336    1.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6306   -1.4808   -0.1454 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8482   -2.5948   -0.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418   -1.6433    0.9002 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4475   -2.8135    0.7010 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388   -0.4631    0.7581 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5355   -0.3776    1.8440 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3853    3.0330   -0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    1.8300    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0416    1.5422   -1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040    1.2495    1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6712   -0.3039    1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022   -0.1527    1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322   -2.0566   -0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9870   -2.2225    0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0836   -0.4180    0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7128   -0.5860    2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537    0.5154   -2.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0264    0.0279   -2.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1369    1.4818   -0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779    2.5053   -2.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1858    2.0742   -0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736    1.8776    1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1779   -1.2419   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267   -3.2725   -0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588   -1.6460    1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3537   -2.6026    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2701   -0.6041   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406   -1.2810    2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22  3  1  0
 16  7  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  1
  5 28  1  1
  7 29  1  1
  8 30  1  6
  9 31  1  0
  9 32  1  0
 10 33  1  0
 12 34  1  6
 13 35  1  0
 14 36  1  1
 15 37  1  0
 16 38  1  6
 17 39  1  0
 18 40  1  6
 19 41  1  0
 20 42  1  1
 21 43  1  0
 22 44  1  6
 23 45  1  0
M  END

Synonyms

Value	Source
1-beta-D-Glucopyranosyl-4-beta-D-glucopyranose	ChEBI
4-O-beta-D-Glucopyranosyl-beta-D-glucopyranose	ChEBI
beta-D-GLC-(1->4)-beta-D-GLC	ChEBI
beta-D-GLCP-(1->4)-beta-D-GLCP	ChEBI
beta-D-Glucosyl-(1->4)-beta-D-glucose	ChEBI
GLCB1-4GLCB	ChEBI
Glcbeta1-4glcbeta	ChEBI
1-b-D-Glucopyranosyl-4-b-D-glucopyranose	Generator
1-Β-D-glucopyranosyl-4-β-D-glucopyranose	Generator
4-O-b-D-Glucopyranosyl-b-D-glucopyranose	Generator
4-O-Β-D-glucopyranosyl-β-D-glucopyranose	Generator
b-D-GLC-(1->4)-b-D-GLC	Generator
Β-D-GLC-(1->4)-β-D-GLC	Generator
b-D-GLCP-(1->4)-b-D-GLCP	Generator
Β-D-GLCP-(1->4)-β-D-GLCP	Generator
b-D-Glucosyl-(1->4)-b-D-glucose	Generator
Β-D-glucosyl-(1->4)-β-D-glucose	Generator
4-(b-D-Glucosido)-D-glucose	HMDB
4-(b-delta-Glucosido)-delta-glucose	HMDB
4-(beta-D-Glucosido)-D-glucose	HMDB
4-(beta-delta-Glucosido)-delta-glucose	HMDB
4-beta-D-Glucopyranosyl-D-glucopyranose	HMDB
4-beta-delta-Glucopyranosyl-delta-glucopyranose	HMDB
4-O-b-D-Glucopyranosyl-D-glucose	HMDB
4-O-beta-D-Glucopyranosyl-D-glucose	HMDB
4-O-beta-delta-Glucopyranosyl-delta-glucose	HMDB
Cellose	HMDB
D-(+)-Cellobiose	HMDB
D-Cellobiose	HMDB
D-Glucosyl-b-(1->4)-D-glucose	HMDB
D-Glucosyl-beta-(1-4)-D-glucose	HMDB
D-Glucosyl-beta-(1->4)-D-glucose	HMDB
delta-(+)-Cellobiose	HMDB
delta-Cellobiose	HMDB
delta-Glucosyl-beta-(1-4)-delta-glucose	HMDB
delta-Glucosyl-beta-(1->4)-delta-glucose	HMDB
4 O beta D Glucopyranosyl D glucopyranose	HMDB
4-O-beta-D-Glucopyranosyl-D-glucopyranose	HMDB
b-Cellobiose	HMDB
Β-cellobiose	HMDB
CELLOBIOSE	ChEBI

Molecular Formula

C₁₂H₂₂O₁₁

Average Mass

342.2965

Monoisotopic Mass

342.116211546

IUPAC Name

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

Traditional Name

β-cellobiose

CAS Registry Number

528-50-7

SMILES

OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1

InChI Key

GUBGYTABKSRVRQ-QRZGKKJRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Disaccharide
Oxane
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

cellobiose (CHEBI:36217 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	586 g/L	ALOGPS
logP	-3	ALOGPS
logP	-4.7	ChemAxon
logS	0.23	ALOGPS
pKa (Strongest Acidic)	11.25	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	189.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	68.34 m³·mol⁻¹	ChemAxon
Polarizability	31.08 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
GC-MS	GC-MS Spectrum - GC-MS (1 MEOX; 8 TMS)	splash10-0wmi-1794000000-0677096b4c9ccf48f063	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (1 MEOX; 8 TMS)	splash10-0uxr-1793000000-4b9e3693e06370d25b79	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (8 TMS)	splash10-0udi-0592000000-fd6c9b6fc37768f90f50	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0uxs-0951000000-5a3ac52d468ddc5c332a	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0uxr-0951000000-c862eeafae784cc54fa3	2017-09-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03e9-4897000000-332d470623cd7f1e1ced	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive	splash10-014i-3222149000-51b76bf2eab425e81425	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_3_3) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_3_16) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_4_2) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_4_10) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_4_11) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_4_12) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_4_20) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_4_32) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_4_33) - 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 GC-MS	Predicted GC-MS Spectrum - GC-MS ("Cellobiose,3TBDMS,#3" TMS) - 70eV, Positive	Not Available	2021-10-14	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-03di-0901000000-4f5e21e94576c46b5a30	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-000i-9300000000-e62e4ba03fc46e7f06bc	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-000i-9000000000-ca047c1ce7b82c7aa87c	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0ab9-9000000000-c4ddbfcb86ed7714925b	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0fki-9600000000-684f3e6bfcb4b3f65879	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0ik9-2900000000-6f8ce9de315ceb48511c	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0ik9-3900000000-a7560da5d35c827f8b96	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0fki-9600000000-555afe933920df7d007f	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0uki-9600000000-deabb4159817d4b7a024	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0ik9-3900000000-b9ab5098e40517a0129c	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0ab9-9000000000-516fe731f3fd059e37ab	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0ab9-9000000000-7fe640a698bed4f9e4c6	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01tc-0419000000-7756e1f28bcc76e75af1	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03fr-1915000000-f7a01cbe1a1eba1f39b1	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01we-4920000000-0dcd848ee51f4218f67a	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-2379000000-abb41b2f1a43083992ca	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0200-3923000000-87a71f93194716a7f75d	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004l-6900000000-a0954b0f7ffc379d1dee	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0109000000-9d0f9a68a67bafd734ab	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01rw-3898000000-7f495a1bcfdbed6466c4	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ti-9210000000-b8a83657f0266d372bee	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000x-1069000000-9cd867711bca0eecf935	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9365000000-65403961bfb5e35eaa0d	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000l-9200000000-0de9785c1c5df1430dd2	2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)		2012-12-04	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-16	View Spectrum
2D NMR	[¹H, ¹H]-TOCSY. Unexported temporarily by An Chi on Oct 15, 2021 until json or nmrML file is generated. 2D NMR Spectrum (experimental)		2012-12-04	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)		2012-12-04	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Intestine
Spleen
Urine

Tissue Locations

Intestine
Spleen

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192763	Glucosidase 2 subunit beta	Enzyme	P14314	Homo sapiens
MMDBp0193267	Glucosylceramidase	Enzyme	P04062	Homo sapiens
MMDBp0193791	Cytosolic beta-glucosidase	Unknown	Q9H227	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0007053	Cellobiose	D-Glucose	Not Available	VMH	30371894
MMDBr0010900	Cellobiose	6-Phospho-beta-D-glucosyl-(1,4)-D-glucose	Not Available	VMH	30371894
MMDBr0012612	Ferricytochrome c	Ferrocytochrome c	cytochrome c-1	VMH	30371894
MMDBr0012614	Ubiquinone-1	Ubiquinol-10	mitochondrially encoded NADH dehydrogenase 1	VMH	30371894
MMDBr0012615	Ferrocytochrome c	Ferricytochrome c	cytochrome c oxidase subunit IV isoform 1	VMH	30371894
MMDBr0012616	Ferrocytochrome c	Ferricytochrome c	cytochrome c oxidase subunit IV isoform 1	VMH	30371894

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	434	Human ; Human mucosa; Human supragingival plaque; Human saliva; Human subgingival plaque; Human feces; Human stool; Human urine; Human sputum; Human vaginal fluid; Human pleural fluid plaque; Pig ; Cattle	Microbial culture; Metabolic reconstruction
Bacteria	Bacteroidetes	145	Human saliva; Human stool; Human feces; Human ; Human urine; Human gastric fluid; Human appendix biopsy; Human supragingival plaque; Human subgingival plaque	Microbial culture; Metabolic reconstruction
Bacteria	Spirochaetes	5	Human feces	Microbial culture; Metabolic reconstruction
Bacteria	Proteobacteria	116	Human ; Human sputum; Human subgingival plaque; Human feces; Human feces; pleural fluid plaque; bal; Human stool; Goat feces; Sheep feces; Human supragingival plaque	Microbial culture; Metabolic reconstruction
Bacteria	Actinobacteria	102	Human feces; Human stool; Human ; Human mucosa; Human pleural fluid plaque; Human dental plaque; Human sputum; Human supragingival plaque; Human subgingival plaque; Human saliva	Microbial culture; Metabolic reconstruction
Archaea	Crenarchaeota	2	Human feces	Microbial culture; Metabolic reconstruction
Bacteria	Deinococcus-thermus	1		Microbial culture
Bacteria	Ignavibacteriae	1	Human	Microbial culture
Bacteria	Chloroflexi	1		Microbial culture
Eukaryota/Fungi	Ascomycota	4	Human feces; Human saliva	Microbial culture; Unknown
Bacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Fusobacteria	6	Human feces; Human ; Human supragingival plaque; Human subgingival plaque	Metabolic reconstruction
Archaea	Euryarchaeota	1		Metabolic reconstruction
Bacteria	Planctomycetes	2	Human feces	Metabolic reconstruction
Bacteria	Thermotogae	1
Bacteria	Dictyoglomi	1

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Animal		Spirulina	FooDB	Manually Annotated
Animal		Lota lota	FooDB	Manually Annotated
Animal		Porphyra umbilicalis	FooDB	Manually Annotated
Animal		Chondrus crispus	FooDB	Manually Annotated
Animal		Laminaria	FooDB	Manually Annotated
Animal		Strombidae	FooDB	Manually Annotated
Animal		Haliotis	FooDB	Manually Annotated
Animal		Clupea harengus harengus	FooDB	Manually Annotated
Animal		Undaria pinnatifida	FooDB	Manually Annotated
Animal		Peprilus triacanthus	FooDB	Manually Annotated
Animal		Myoxocephalus	FooDB	Manually Annotated
Animal		Rhodophyta	FooDB	Manually Annotated
Animal		Eucheuma	FooDB	Manually Annotated
Animal		Saccharina japonica	FooDB	Manually Annotated
Plant		Brassica rapa var. perviridis	FooDB	Manually Annotated
Plant		Daucus carota ssp. sativus	FooDB	Manually Annotated
Plant		Citrus maxima	FooDB	Manually Annotated
Plant		Origanum vulgare	FooDB	Manually Annotated
Plant		Castanea	FooDB	Manually Annotated
Plant		Momordica charantia	FooDB	Manually Annotated
Plant		Salvia elegans	FooDB	Manually Annotated
Plant		Mentha	FooDB	Manually Annotated
Plant		Mentha aquatica	FooDB	Manually Annotated
Plant		Pleurotus ostreatus	FooDB	Manually Annotated
Plant		Phaseolus coccineus	FooDB	Manually Annotated
Plant		Anthriscus cerefolium	FooDB	Manually Annotated
Plant		Colocasia esculenta	FooDB	Manually Annotated
Plant		Capsicum annuum	FooDB	Manually Annotated
Plant		Pachyrhizus erosus	FooDB	Manually Annotated
Plant		Vitis vinifera	FooDB	Manually Annotated
Plant		Cydonia oblonga	FooDB	Manually Annotated
Plant		Lupinus albus	FooDB	Manually Annotated
Plant		Feijoa sellowiana	FooDB	Manually Annotated
Plant		Cinnamomum	FooDB	Manually Annotated
Plant		Cichorium endivia	FooDB	Manually Annotated
Plant		Ribes uva-crispa	FooDB	Manually Annotated
Plant		Elaeis	FooDB	Manually Annotated
Plant		Empetrum nigrum	FooDB	Manually Annotated
Plant		Myristica fragrans	FooDB	Manually Annotated
Plant		Myrica rubra	FooDB	Manually Annotated
Plant		Sagittaria latifolia	FooDB	Manually Annotated
Plant		Fagus	FooDB	Manually Annotated
Plant		Tilia tomentosa	FooDB	Manually Annotated
Plant		Salvia officinalis	FooDB	Manually Annotated
Plant		Solanum melongena	FooDB	Manually Annotated
Plant		Crocus sativus	FooDB	Manually Annotated
Plant		Vaccinium	FooDB	Manually Annotated
Plant		Vaccinium angustifolium x vaccinium corymbosum	FooDB	Manually Annotated
Plant		Brassica oleracea var. italica	FooDB	Manually Annotated
Plant		Syzygium cumini	FooDB	Manually Annotated
Plant		Typha angustifolia	FooDB	Manually Annotated
Plant		Castanea sativa	FooDB	Manually Annotated
Plant		Lablab purpureus	FooDB	Manually Annotated
Plant		Rheum rhabarbarum	FooDB	Manually Annotated
Plant		Opuntia cochenillifera	FooDB	Manually Annotated
Plant		Angelica keiskei	FooDB	Manually Annotated
Plant		Cucurbita	FooDB	Manually Annotated
Plant		Apium graveolens	FooDB	Manually Annotated
Plant		Tamarindus indica	FooDB	Manually Annotated
Plant		Hyssopus officinalis	FooDB	Manually Annotated
Plant		Valerianella locusta	FooDB	Manually Annotated
Plant		Vanilla	FooDB	Manually Annotated
Plant		Sambucus	FooDB	Manually Annotated
Plant		Cocos nucifera	FooDB	Manually Annotated
Plant		Cucurbita pepo var. cylindrica	FooDB	Manually Annotated
Plant		Sisymbrium	FooDB	Manually Annotated
Plant		Rubus spectabilis	FooDB	Manually Annotated
Plant		Borago officinalis	FooDB	Manually Annotated
Plant		Vaccinium vitis-idaea	FooDB	Manually Annotated
Plant		Scorzonera hispanica	FooDB	Manually Annotated
Plant		Pinus	FooDB	Manually Annotated
Plant		Olea europaea	FooDB	Manually Annotated
Plant		Physalis philadelphica var. immaculata	FooDB	Manually Annotated
Plant		Carya	FooDB	Manually Annotated
Plant		Vigna unguiculata ssp. sesquipedalis	FooDB	Manually Annotated
Plant	Seed	Vigna mungo	FooDB	DUKE
Plant		Psidium guajava	FooDB	Manually Annotated
Plant		Cantharellus cibarius	FooDB	Manually Annotated
Plant		Cuminum cyminum	FooDB	Manually Annotated
Plant		Ipomoea aquatica	FooDB	Manually Annotated
Plant		Manihot esculenta	FooDB	Manually Annotated
Plant		Opuntia macrorhiza	FooDB	Manually Annotated
Plant		Morus nigra	FooDB	Manually Annotated
Plant		Raphanus sativus	FooDB	Manually Annotated
Plant		Beta vulgaris ssp. cicla	FooDB	Manually Annotated
Plant		Illicium verum	FooDB	Manually Annotated
Plant			FooDB	Manually Annotated
Plant		Daucus carota	FooDB	Manually Annotated
Plant		Allium cepa	FooDB	Manually Annotated
Plant		Prunus dulcis	FooDB	Manually Annotated
Plant		Allium sativum	FooDB	Manually Annotated
Plant		Juglans ailanthifolia	FooDB	Manually Annotated
Plant		Brassica oleracea l. var. capitata l. f. alba dc.	FooDB	Manually Annotated
Plant		Vigna radiata	FooDB	Manually Annotated
Plant		Solanum tuberosum	FooDB	Manually Annotated
Plant		Pinus edulis	FooDB	Manually Annotated
Plant		Passiflora edulis	FooDB	Manually Annotated
Plant		Brassica ruvo	FooDB	Manually Annotated
Plant		Sinapis alba	FooDB	Manually Annotated
Plant		Auricularia auricula-judae	FooDB	Manually Annotated
Plant		Polygonum alpinum	FooDB	Manually Annotated
Plant		Fragaria x ananassa	FooDB	Manually Annotated
Plant		Apium graveolens var. secalinum	FooDB	Manually Annotated
Plant		Melissa officinalis	FooDB	Manually Annotated
Plant		Chamaemelum nobile	FooDB	Manually Annotated
Plant		Hippophae rhamnoides	FooDB	Manually Annotated
Plant		Rubus idaeus	FooDB	Manually Annotated
Plant		Musa x paradisiaca	FooDB	Manually Annotated
Plant		Pyrus communis	FooDB	Manually Annotated
Plant		Manilkara zapota	FooDB	Manually Annotated
Plant		Arachis hypogaea	FooDB	Manually Annotated
Plant		Sambucus nigra	FooDB	Manually Annotated
Plant		Abelmoschus esculentus	FooDB	Manually Annotated
Plant		Auricularia polytricha	FooDB	Manually Annotated
Plant		Rubus arcticus	FooDB	Manually Annotated
Plant		Moringa oleifera	FooDB	Manually Annotated
Plant		Vigna angularis	FooDB	Manually Annotated
Plant		Malus	FooDB	Manually Annotated
Plant		Laurus nobilis	FooDB	Manually Annotated
Plant		Solanum lycopersicum	FooDB	Manually Annotated
Plant		Corylus	FooDB	Manually Annotated
Plant		Juglans	FooDB	Manually Annotated
Plant		Cucurbita pepo var. clypeata	FooDB	Manually Annotated
Plant		Rumex articus	FooDB	Manually Annotated
Plant		Ribes aureum var. villosum	FooDB	Manually Annotated
Plant		Mentha spicata	FooDB	Manually Annotated
Plant		Pediomelum esculentum	FooDB	Manually Annotated
Plant		Chrysanthemum coronarium	FooDB	Manually Annotated
Plant		Eleocharis dulcis	FooDB	Manually Annotated
Plant		Attalea speciosa	FooDB	Manually Annotated
Plant		Eruca vesicaria ssp. sativa	FooDB	Manually Annotated
Plant		Mangifera indica	FooDB	Manually Annotated
Plant		Brassica juncea	FooDB	Manually Annotated
Plant		Helianthus annuus	FooDB	Manually Annotated
Plant		Pimenta dioica	FooDB	Manually Annotated
Plant		Metroxylon sagu	FooDB	Manually Annotated
Plant		Vaccinium corymbosum	FooDB	Manually Annotated
Plant		Camellia oleifera	FooDB	Manually Annotated
Plant		Ribes nigrum	FooDB	Manually Annotated
Plant		Vitis rotundifolia	FooDB	Manually Annotated
Plant		Petroselinum crispum	FooDB	Manually Annotated
Plant		Thymus vulgaris	FooDB	Manually Annotated
Plant		Morus	FooDB	Manually Annotated
Plant		Zingiber officinale	FooDB	Manually Annotated
Plant		Hibiscus sabdariffa	FooDB	Manually Annotated
Plant		Vitis labrusca	FooDB	Manually Annotated
Plant		Origanum majorana	FooDB	Manually Annotated
Plant		Medicago sativa	FooDB	Manually Annotated
Plant		Canarium ovatum	FooDB	Manually Annotated
Plant		Benincasa hispida	FooDB	Manually Annotated
Plant		Actinidia chinensis	FooDB	Manually Annotated
Plant		Myrica	FooDB	Manually Annotated
Plant		Pisum sativum	FooDB	Manually Annotated
Plant		Cyathea	FooDB	Manually Annotated
Plant		Agaricus bisporus	FooDB	Manually Annotated
Plant		Cajanus cajan	FooDB	Manually Annotated
Plant		Spinacia oleracea	FooDB	Manually Annotated
Plant		Vaccinium angustifolium	FooDB	Manually Annotated
Plant		Cynara scolymus	FooDB	Manually Annotated
Plant		Cucumis metuliferus	FooDB	Manually Annotated
Plant		Carica papaya	FooDB	Manually Annotated
Plant		Nephelium lappaceum	FooDB	Manually Annotated
Plant		Vigna unguiculata	FooDB	Manually Annotated
Plant		Artemisia vulgaris	FooDB	Manually Annotated
Plant		Juglans cinerea	FooDB	Manually Annotated
Plant		Brassica oleracea var. gongylodes	FooDB	Manually Annotated
Plant		Psidium cattleianum	FooDB	Manually Annotated
Plant		Armoracia rusticana	FooDB	Manually Annotated
Plant		Cucurbita pepo var. cylindrica	FooDB	Manually Annotated
Plant		Castanea mollissima	FooDB	Manually Annotated
Plant		Thelesperma	FooDB	Manually Annotated
Plant		Tetragonia tetragonioides	FooDB	Manually Annotated
Plant		Vaccinium elliottii	FooDB	Manually Annotated
Plant		Artocarpus altilis	FooDB	Manually Annotated
Plant		Brosimum alicastrum	FooDB	Manually Annotated
Plant		Phytolacca americana	FooDB	Manually Annotated
Plant		Arctium lappa	FooDB	Manually Annotated
Plant		Vaccinium macrocarpon	FooDB	Manually Annotated
Plant		Brassica oleracea var. gemmifera	FooDB	Manually Annotated
Plant		Foeniculum vulgare	FooDB	Manually Annotated
Plant		Prunus persica	FooDB	Manually Annotated
Plant		Levisticum officinale	FooDB	Manually Annotated
Plant		Corylus avellana	FooDB	Manually Annotated
Plant		Chamerion angustifolium	FooDB	Manually Annotated
Plant		Citrus x paradisi	FooDB	Manually Annotated
Plant		Rosmarinus officinalis	FooDB	Manually Annotated
Plant		Lentinus edodes	FooDB	Manually Annotated
Plant		Ziziphus zizyphus	FooDB	Manually Annotated
Plant		Pangium edule	FooDB	Manually Annotated
Plant		Malpighia emarginata	FooDB	Manually Annotated
Plant		Phoenix dactylifera	FooDB	Manually Annotated
Plant		Castanea crenata	FooDB	Manually Annotated
Plant		Physalis	FooDB	Manually Annotated
Plant		Lepidium sativum	FooDB	Manually Annotated
Plant		Matricaria recutita	FooDB	Manually Annotated
Plant		Hedysarum alpinum	FooDB	Manually Annotated
Plant		Quercus	FooDB	Manually Annotated
Plant		Prunus cerasus	FooDB	Manually Annotated
Plant		Litchi chinensis	FooDB	Manually Annotated
Plant		Grifola frondosa	FooDB	Manually Annotated
Plant		Helianthus tuberosus	FooDB	Manually Annotated
Plant		Cynara cardunculus	FooDB	Manually Annotated
Plant		Apium graveolens var. dulce	FooDB	Manually Annotated
Plant		Capsicum baccatum var. baccatum	FooDB	Manually Annotated
Plant		Dimocarpus longan	FooDB	Manually Annotated
Plant		Ficus carica	FooDB	Manually Annotated
Plant		Capsicum pubescens	FooDB	Manually Annotated
Plant			FooDB	Manually Annotated
Plant		Vigna aconitifolia	FooDB	Manually Annotated
Plant		Vitis aestivalis	FooDB	Manually Annotated
Plant		Trigonella foenum-graecum	FooDB	Manually Annotated
Plant		Xanthosoma sagittifolium	FooDB	Manually Annotated
Plant		Eugenia javanica	FooDB	Manually Annotated
Plant		Beta vulgaris var. rubra	FooDB	Manually Annotated
Plant		Brassica oleracea var. sabauda	FooDB	Manually Annotated
Plant		Juglans regia	FooDB	Manually Annotated
Plant		Pimpinella anisum	FooDB	Manually Annotated
Plant		Vaccinium stamineum	FooDB	Manually Annotated
Plant		Salvia hispanica	FooDB	Manually Annotated
Plant		Crateva religiosa	FooDB	Manually Annotated
Plant		Brassica napus	FooDB	Manually Annotated
Plant		Mentha arvensis	FooDB	Manually Annotated
Plant		Citrus aurantiifolia	FooDB	Manually Annotated
Plant		Byrsonima crassifolia	FooDB	Manually Annotated
Plant		Brassica alboglabra	FooDB	Manually Annotated
Plant		Agave	FooDB	Manually Annotated
Plant		Mammea americana	FooDB	Manually Annotated
Plant		Grataegosorbus mitschurinii	FooDB	Manually Annotated
Plant		Solanum lycopersicum var. cerasiforme	FooDB	Manually Annotated
Plant		Artemisia dracunculus	FooDB	Manually Annotated
Plant		Asparagus officinalis	FooDB	Manually Annotated
Plant		Vitellaria paradoxa	FooDB	Manually Annotated
Plant		Basella alba	FooDB	Manually Annotated
Plant		Brassica oleracea var. viridis	FooDB	Manually Annotated
Plant		Allium	FooDB	Manually Annotated
Plant		Origanum x majoricum	FooDB	Manually Annotated
Plant		Eragrostis tef	FooDB	Manually Annotated
Plant		Annona squamosa	FooDB	Manually Annotated
Plant		Diospyros	FooDB	Manually Annotated
Plant		Lactuca sativa	FooDB	Manually Annotated
Plant		Amaranthus	FooDB	Manually Annotated
Plant		Pistacia vera	FooDB	Manually Annotated
Plant		Punica granatum	FooDB	Manually Annotated
Plant		Beta vulgaris	FooDB	Manually Annotated
Plant			FooDB	Manually Annotated
Plant		Gossypium	FooDB	Manually Annotated
Plant			FooDB	Manually Annotated
Plant		Vitis	FooDB	Manually Annotated
Plant		Citrus latifolia	FooDB	Manually Annotated
Plant		Ribes x nidigrolaria	FooDB	Manually Annotated
Plant		Rubus chamaemorus	FooDB	Manually Annotated
Plant		Eugenia uniflora	FooDB	Manually Annotated
Plant		Citrullus lanatus var. fistulosus	FooDB	Manually Annotated
Plant		Allium tuberosum	FooDB	Manually Annotated
Plant		Carya illinoinensis	FooDB	Manually Annotated
Plant		Lathyrus sativus	FooDB	Manually Annotated
Plant		Diospyros virginiana	FooDB	Manually Annotated
Plant		Psophocarpus tetragonolobus	FooDB	Manually Annotated
Plant		Tragopogon porrifolius	FooDB	Manually Annotated
Plant		Gaylussacia baccata	FooDB	Manually Annotated
Plant		Rumex	FooDB	Manually Annotated
Plant		Rubus x loganobaccus	FooDB	Manually Annotated
Plant		Brassica rapa var. chinensis	FooDB	Manually Annotated
Plant		Ribes rubrum	FooDB	Manually Annotated
Plant		Garcinia mangostana	FooDB	Manually Annotated
Plant		Sesbania bispinosa	FooDB	Manually Annotated
Plant		Portulaca oleracea	FooDB	Manually Annotated
Plant		Annona reticulata	FooDB	Manually Annotated
Plant		Allium ampeloprasum	FooDB	Manually Annotated
Plant		Cinnamomum aromaticum	FooDB	Manually Annotated
Plant		Ipomoea batatas	FooDB	Manually Annotated
Plant		Chenopodium album	FooDB	Manually Annotated
Plant		Cucumis sativus	FooDB	Manually Annotated
Plant		Elettaria cardamomum	FooDB	Manually Annotated
Plant		Amelanchier alnifolia	FooDB	Manually Annotated
Plant		Curcuma longa	FooDB	Manually Annotated
Plant		Cucurbita maxima	FooDB	Manually Annotated
Plant		Petasites japonicus	FooDB	Manually Annotated
Plant		Brassica oleracea	FooDB	Manually Annotated
Plant		Vaccinium myrtilloides	FooDB	Manually Annotated
Plant		Sechium edule	FooDB	Manually Annotated
Plant		Pastinaca sativa	FooDB	Manually Annotated
Plant			FooDB	Manually Annotated
Plant		Taraxacum officinale	FooDB	Manually Annotated
Plant		Matteuccia struthiopteris	FooDB	Manually Annotated
Plant		Malus pumila	FooDB	Manually Annotated
Plant		Allium ascalonicum	FooDB	Manually Annotated
Plant		Brassica oleracea var. conica	FooDB	Manually Annotated
Plant		Lactuca sativa l. var. longifolia	FooDB	Manually Annotated
Plant		Cinnamomum verum	FooDB	Manually Annotated
Plant		Dioscorea pentaphylla	FooDB	Manually Annotated
Plant		Tilia	FooDB	Manually Annotated
Plant		Lippia graveolens	FooDB	Manually Annotated
Plant		Prunus tomentosa	FooDB	Manually Annotated
Plant		Corchorus olitorius	FooDB	Manually Annotated
Plant		Vaccinium deliciosum	FooDB	Manually Annotated
Plant		Chenopodium quinoa	FooDB	Manually Annotated
Plant		Persea americana	FooDB	Manually Annotated
Plant		Brassica oleracea var. botrytis	FooDB	Manually Annotated
Plant		Maranta arundinacea	FooDB	Manually Annotated
Plant		Cichorium intybus	FooDB	Manually Annotated
Plant		Cucumis melo	FooDB	Manually Annotated
Plant		Juglans nigra	FooDB	Manually Annotated
Plant		Nelumbo	FooDB	Manually Annotated
Plant		Macadamia tetraphylla	FooDB	Manually Annotated
Plant		Mentha x piperita	FooDB	Manually Annotated
Plant		Cucurbita moschata	FooDB	Manually Annotated
Plant		Ananas comosus	FooDB	Manually Annotated
Plant		Rosa	FooDB	Manually Annotated
Plant		Macadamia	FooDB	Manually Annotated
Plant		Apium graveolens var. rapaceum	FooDB	Manually Annotated
Plant		Papaver	FooDB	Manually Annotated
Plant		Prunus virginiana	FooDB	Manually Annotated
Plant		Sorbus aucuparia	FooDB	Manually Annotated
Plant		Capparis spinosa	FooDB	Manually Annotated
Plant		Carissa macrocarpa	FooDB	Manually Annotated
Plant		Brassica oleracea var. costata	FooDB	Manually Annotated
Plant		Capsicum annuum var. annuum	FooDB	Manually Annotated
Plant		Panax	FooDB	Manually Annotated
Plant		Ocimum basilicum	FooDB	Manually Annotated
Plant		Annona cherimola	FooDB	Manually Annotated
Plant		Brassica rapa var. pekinensis	FooDB	Manually Annotated
Plant		Satureja hortensis	FooDB	Manually Annotated
Plant		Citrus limon	FooDB	Manually Annotated
Plant		Brassica rapa	FooDB	Manually Annotated
Plant		Vigna umbellata	FooDB	Manually Annotated
Plant		Prunus	FooDB	Manually Annotated
Plant		Rubus occidentalis	FooDB	Manually Annotated
Plant		Allium fistulosum	FooDB	Manually Annotated
Plant		Capsicum	FooDB	Manually Annotated
Plant		Lupinus	FooDB	Manually Annotated
Plant		Sesamum orientale	FooDB	Manually Annotated
Plant		Lagenaria siceraria	FooDB	Manually Annotated
Plant		Tilia cordata	FooDB	Manually Annotated
Plant		Artocarpus heterophyllus	FooDB	Manually Annotated
Plant		Phaseolus lunatus	FooDB	Manually Annotated
Plant		Ribes glandulosum	FooDB	Manually Annotated
Plant		Glycine max	FooDB	Manually Annotated
Plant		Musa acuminata	FooDB	Manually Annotated
Plant		Cymbopogon citratus	FooDB	Manually Annotated
Plant		Verbena officinalis	FooDB	Manually Annotated
Plant		Luffa aegyptiaca	FooDB	Manually Annotated
Plant		Lens culinaris	FooDB	Manually Annotated
Plant		Vaccinium alaskaense	FooDB	Manually Annotated
Plant		Durio zibethinus	FooDB	Manually Annotated
Plant		Vaccinium oxycoccos	FooDB	Manually Annotated
Plant		Vigna unguiculata ssp. unguiculata	FooDB	Manually Annotated
Plant		Aloysia triphylla	FooDB	Manually Annotated
Plant		Phyllostachys edulis	FooDB	Manually Annotated
Plant		Vaccinium parvifolium	FooDB	Manually Annotated
Plant		Capsicum chinense	FooDB	Manually Annotated
Plant		Linum usitatissimum	FooDB	Manually Annotated
Plant		Citrus sinensis	FooDB	Manually Annotated
Plant		Citrullus lanatus	FooDB	Manually Annotated
Plant		Carum carvi	FooDB	Manually Annotated
Plant		Nelumbo nucifera	FooDB	Manually Annotated
Plant		Averrhoa carambola	FooDB	Manually Annotated
Plant		Allium schoenoprasum	FooDB	Manually Annotated
Plant		Bertholletia excelsa	FooDB	Manually Annotated
Plant		Prunus armeniaca	FooDB	Manually Annotated
Plant		Prunus domestica	FooDB	Manually Annotated
Plant		Vaccinium reticulatum	FooDB	Manually Annotated
Plant		Ceratonia siliqua	FooDB	Manually Annotated
Plant		Satureja montana	FooDB	Manually Annotated
Plant		Brassica rapa var. rapa	FooDB	Manually Annotated
Plant		Vaccinium arboreum	FooDB	Manually Annotated
Plant		Citrus reticulata	FooDB	Manually Annotated
Plant		Anethum graveolens	FooDB	Manually Annotated
Plant		Solanum quitoense	FooDB	Manually Annotated
Plant		Coriandrum sativum	FooDB	Manually Annotated
Plant		Origanum onites	FooDB	Manually Annotated
Plant		Oenothera biennis	FooDB	Manually Annotated
Plant		Carthamus tinctorius	FooDB	Manually Annotated
Plant		Perideridia oregana	FooDB	Manually Annotated
Plant		Prunus persica var. nucipersica	FooDB	Manually Annotated
Plant		Cicer arietinum	FooDB	Manually Annotated
Plant		Wasabia japonica	FooDB	Manually Annotated
Plant		Anacardium occidentale	FooDB	Manually Annotated
Plant		Brassica napus var. pabularia	FooDB	Manually Annotated
Plant		Vaccinium uliginosum	FooDB	Manually Annotated
Plant		Viburnum edule	FooDB	Manually Annotated
Plant	Plant	Annona muricata	FooDB	DUKE
Plant		Virola surinamensis	FooDB	Manually Annotated
Plant		Eriobotrya japonica	FooDB	Manually Annotated
Plant		Diospyros kaki	FooDB	Manually Annotated
Plant			FooDB	Manually Annotated
Plant		Rumex acetosa	FooDB	Manually Annotated
Plant		Citrus japonica	FooDB	Manually Annotated
Plant		Raphanus sativus var. sativus	FooDB	Manually Annotated
Plant		Pyrus pyrifolia	FooDB	Manually Annotated
Plant		Theobroma cacao	FooDB	Manually Annotated
Plant		Prunus persica var. persica	FooDB	Manually Annotated
Plant		Vigna unguiculata ssp. cylindrica	FooDB	Manually Annotated
Plant		Brassica oleracea var. capitata	FooDB	Manually Annotated
Plant		Theobroma grandiflorum	FooDB	Manually Annotated
Plant		Vaccinium myrtillus	FooDB	Manually Annotated
Plant		Raphanus sativus var. niger	FooDB	Manually Annotated
Plant		Photinia melanocarpa	FooDB	Manually Annotated
Plant		Flammulina velutipes	FooDB	Manually Annotated
Plant		Syzygium aromaticum	FooDB	Manually Annotated
Plant		Pouteria sapota	FooDB	Manually Annotated
Plant		Rubus ursinus x idaeus	FooDB	Manually Annotated
Plant		Cirsium	FooDB	Manually Annotated
Plant		Prunus avium	FooDB	Manually Annotated
Plant		Ginkgo biloba	FooDB	Manually Annotated
Plant		Camellia sinensis	FooDB	Manually Annotated
Plant		Dysphania ambrosioides	FooDB	Manually Annotated
Plant		Opuntia	FooDB	Manually Annotated
Plant		Salix pulchra	FooDB	Manually Annotated
Plant		Phaseolus vulgaris	FooDB	Manually Annotated
Plant		Vicia faba	FooDB	Manually Annotated
Plant		Solanum lycopersicum var. lycopersicum	FooDB	Manually Annotated
Plant		Vaccinium ovatum	FooDB	Manually Annotated
Plant		Syzygium jambos	FooDB	Manually Annotated
Plant		Nuphar lutea	FooDB	Manually Annotated
Plant		Thymus pulegioides	FooDB	Manually Annotated
Plant		Piper nigrum	FooDB	Manually Annotated
Plant		Mespilus germanica	FooDB	Manually Annotated
Plant		Dioscorea	FooDB	Manually Annotated

Host Biospecimen and Location

Host and Biospecimen	Status	Age	Sex	Health Condition	Data Source	Reference
Human Urine	Detected but not Quantified	Adult (>18 years old)	Both	Bladder cancer	HMDB	28157703
Human Urine	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	28157703
Human Intestine	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597
Human Spleen	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597
Human Urine	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	28157703
Human Blood	Detected but not Quantified				HMDB

External Links

HMDB ID

HMDB0000055

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cellobiose

METLIN ID

3480

PubChem Compound

10712

PDB ID

Not Available

ChEBI ID

36217

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Matsuura Y: Degradation of konjac glucomannan by enzymes in human feces and formation of short-chain fatty acids by intestinal anaerobic bacteria. J Nutr Sci Vitaminol (Tokyo). 1998 Jun;44(3):423-36. doi: 10.3177/jnsv.44.423. [PubMed:9742462 ]
Nakamura S, Oku T, Ichinose M: Bioavailability of cellobiose by tolerance test and breath hydrogen excretion in humans. Nutrition. 2004 Nov-Dec;20(11-12):979-83. doi: 10.1016/j.nut.2004.08.005. [PubMed:15561487 ]
Cain WJ, Millar JS, Himebauch AS, Tietge UJ, Maugeais C, Usher D, Rader DJ: Lipoprotein [a] is cleared from the plasma primarily by the liver in a process mediated by apolipoprotein [a]. J Lipid Res. 2005 Dec;46(12):2681-91. doi: 10.1194/jlr.M500249-JLR200. Epub 2005 Sep 8. [PubMed:16150825 ]
Cobden I, Hamilton I, Rothwell J, Axon AT: Cellobiose/mannitol test: physiological properties of probe molecules and influence of extraneous factors. Clin Chim Acta. 1985 May 15;148(1):53-62. doi: 10.1016/0009-8981(85)90300-6. [PubMed:3924445 ]
Welcker K, Martin A, Kolle P, Siebeck M, Gross M: Increased intestinal permeability in patients with inflammatory bowel disease. Eur J Med Res. 2004 Oct 29;9(10):456-60. [PubMed:15546811 ]
Calero M, Ghiso J: Radiolabeling of amyloid-beta peptides. Methods Mol Biol. 2005;299:325-48. doi: 10.1385/1-59259-874-9:325. [PubMed:15980615 ]
Sakamoto M, Huang Y, Umeda M, Ishikawa I, Benno Y: Prevotella multiformis sp. nov., isolated from human subgingival plaque. Int J Syst Evol Microbiol. 2005 Mar;55(Pt 2):815-819. doi: 10.1099/ijs.0.63451-0. [PubMed:15774668 ]
Hu WL, Chindemi PA, Regoeczi E: In vivo behaviour of rat transferrin bearing a hybrid glycan and its interaction with macrophages. Biochem Cell Biol. 1992 Aug;70(8):636-42. doi: 10.1139/o92-098. [PubMed:1476702 ]
Potier M, Dallaire L, Melancon SB: Occurrence and properties of fetal intestinal glycosidases (disaccharidases) in human amniotic fluid. Biol Neonate. 1975;27(3-4):141-52. doi: 10.1159/000240771. [PubMed:241430 ]
Johansson AG, Sundqvist T, Skogh T: IgG immune complex binding to and activation of liver cells. An in vitro study with IgG immune complexes, Kupffer cells, sinusoidal endothelial cells and hepatocytes. Int Arch Allergy Immunol. 2000 Apr;121(4):329-36. doi: 10.1159/000024347. [PubMed:10828724 ]
Kaczmarczyk A, Blom AM, Alston-Smith J, Sjoquist M, Fries E: Plasma bikunin: half-life and tissue uptake. Mol Cell Biochem. 2005 Mar;271(1-2):61-7. doi: 10.1007/s11010-005-5282-3. [PubMed:15881656 ]
Garcia-Martos P, Garcia-Agudo L, Ruiz-Aragon J, Saldarreaga A, Marin P: [Carbohydrate assimilation by clinical and environmental Rhodotorula glutinis strains]. Rev Iberoam Micol. 2004 Jun;21(2):90-2. [PubMed:15538836 ]
Juby LD, Rothwell J, Axon AT: Cellobiose/mannitol sugar test--a sensitive tubeless test for coeliac disease: results on 1010 unselected patients. Gut. 1989 Apr;30(4):476-80. doi: 10.1136/gut.30.4.476. [PubMed:2497056 ]
Morita T, Ozawa M, Ito H, Kimio S, Kiriyama S: Cellobiose is extensively digested in the small intestine by beta-galactosidase in rats. Nutrition. 2008 Nov-Dec;24(11-12):1199-204. doi: 10.1016/j.nut.2008.06.029. Epub 2008 Aug 26. [PubMed:18752931 ]

Showing metabocard for Cellobiose (MMDBc0000017)

MOL for #<Metabolite:0x00007fdb3c0304c0>

3D MOL for #<Metabolite:0x00007fdb3c0304c0>

3D SDF for #<Metabolite:0x00007fdb3c0304c0>

3D-SDF for #<Metabolite:0x00007fdb3c0304c0>

PDB for #<Metabolite:0x00007fdb3c0304c0>

3D PDB for #<Metabolite:0x00007fdb3c0304c0>

SMILES for #<Metabolite:0x00007fdb3c0304c0>

INCHI for #<Metabolite:0x00007fdb3c0304c0>

Structure for #<Metabolite:0x00007fdb3c0304c0>

3D Structure for #<Metabolite:0x00007fdb3c0304c0>