MiMeDB: Showing metabocard for Chitobiose (MMDBc0029724)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:39:05 UTC

Update Date

2022-08-31 17:13:31 UTC

Metabolite ID

MMDBc0029724

Metabolite Identification

Common Name

Chitobiose

Description

Chitobiose is a dimer of beta-1,4-linked glucosamine units. There is ambiguity as to which structure the name refers, owing to the method by which it was first isolated.

Structure

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


  Mrv1572010081513082D          

 29 30  0  0  1  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7144   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7144   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5723   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5723   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  1  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 12 28  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  6  0  0  0
M  END

HMDB0062702
     RDKit          3D
N,N'-diacetylchitobiose
 57 58  0  0  0  0  0  0  0  0999 V2000
    0.1566    1.9160    4.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3973    2.7113    3.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208    3.9456    3.3049 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8337    2.0734    2.1230 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1021    2.7460    0.8853 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5671    2.5354    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4072    2.9163    1.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7528    1.2522    0.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9866    0.8061   -0.9429 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4817    1.4717   -2.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8160    1.1260   -2.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358    1.0061   -0.7288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1401   -0.0409   -0.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021   -0.7072   -0.9841 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2808   -0.6367   -0.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5186   -1.0067    0.7719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4678    0.1745    1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7292   -0.2493    3.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6609   -2.1683    1.2085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3326   -3.0428    2.0477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566   -2.9443    0.0244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2487   -3.9414    0.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739   -2.1409   -1.0787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0643   -2.6811   -2.3505 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030   -3.2319   -3.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153   -3.7898   -4.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0467   -3.2440   -3.0385 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1999    2.3721   -0.2542 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3998    3.3454   -1.2504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6120    2.4154    5.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257    1.9089    5.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0799    0.8577    4.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841    1.0345    2.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648    3.8450    1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653    3.2259   -0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1962    3.4554    1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611   -0.3149   -1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648    2.5631   -2.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504    1.1435   -3.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9644    0.1675   -2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1066    0.9834   -1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9716   -0.2261   -2.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5845   -1.3844    0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2255    0.9469    1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896    0.7107    1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6821   -0.1682    3.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7955   -1.7673    1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7562   -2.5662    2.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261   -3.5333   -0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6536   -3.5341    0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5477   -2.2351   -1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0821   -2.6379   -2.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2434   -4.6884   -4.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114   -3.0662   -5.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668   -4.1649   -5.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8426    2.4546    0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588    4.0015   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 12 28  1  0
 28 29  1  0
 28  5  1  0
 23 14  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  1
  6 35  1  0
  7 36  1  0
  9 37  1  6
 10 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  6
 14 42  1  6
 16 43  1  6
 17 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  1
 20 48  1  0
 21 49  1  6
 22 50  1  0
 23 51  1  6
 24 52  1  0
 26 53  1  0
 26 54  1  0
 26 55  1  0
 28 56  1  1
 29 57  1  0
M  END


  Mrv1572010081513082D          

 29 30  0  0  1  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7144   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7144   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5723   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5723   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  1  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 12 28  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029724

> <DATABASE_NAME>
MIME

> <SMILES>
CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11-,12-,13-,14-,15?,16+/m1/s1

> <INCHI_KEY>
CDOJPCSDOXYJJF-CBTAGEKQSA-N

> <FORMULA>
C16H28N2O11

> <MOLECULAR_WEIGHT>
424.403

> <EXACT_MASS>
424.16930973

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.8919887082156

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

> <ALOGPS_LOGP>
-2.60

> <JCHEM_LOGP>
-5.279445251

> <ALOGPS_LOGS>
-0.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.217954007028704

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.50483405170814

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810292519676453

> <JCHEM_POLAR_SURFACE_AREA>
207.26999999999998

> <JCHEM_REFRACTIVITY>
90.53929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N-diacetylchitobiose

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062702
     RDKit          3D
N,N'-diacetylchitobiose
 57 58  0  0  0  0  0  0  0  0999 V2000
    0.1566    1.9160    4.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3973    2.7113    3.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208    3.9456    3.3049 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8337    2.0734    2.1230 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1021    2.7460    0.8853 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5671    2.5354    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4072    2.9163    1.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7528    1.2522    0.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9866    0.8061   -0.9429 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4817    1.4717   -2.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8160    1.1260   -2.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358    1.0061   -0.7288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1401   -0.0409   -0.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021   -0.7072   -0.9841 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2808   -0.6367   -0.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5186   -1.0067    0.7719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4678    0.1745    1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7292   -0.2493    3.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6609   -2.1683    1.2085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3326   -3.0428    2.0477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566   -2.9443    0.0244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2487   -3.9414    0.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739   -2.1409   -1.0787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0643   -2.6811   -2.3505 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030   -3.2319   -3.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153   -3.7898   -4.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0467   -3.2440   -3.0385 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1999    2.3721   -0.2542 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3998    3.3454   -1.2504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6120    2.4154    5.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257    1.9089    5.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0799    0.8577    4.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841    1.0345    2.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648    3.8450    1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653    3.2259   -0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1962    3.4554    1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611   -0.3149   -1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648    2.5631   -2.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504    1.1435   -3.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9644    0.1675   -2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1066    0.9834   -1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9716   -0.2261   -2.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5845   -1.3844    0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2255    0.9469    1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896    0.7107    1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6821   -0.1682    3.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7955   -1.7673    1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7562   -2.5662    2.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261   -3.5333   -0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6536   -3.5341    0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5477   -2.2351   -1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0821   -2.6379   -2.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2434   -4.6884   -4.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114   -3.0662   -5.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668   -4.1649   -5.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8426    2.4546    0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588    4.0015   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 12 28  1  0
 28 29  1  0
 28  5  1  0
 23 14  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  1
  6 35  1  0
  7 36  1  0
  9 37  1  6
 10 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  6
 14 42  1  6
 16 43  1  6
 17 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  1
 20 48  1  0
 21 49  1  6
 22 50  1  0
 23 51  1  6
 24 52  1  0
 26 53  1  0
 26 54  1  0
 26 55  1  0
 28 56  1  1
 29 57  1  0
M  END

HEADER    PROTEIN                                 08-OCT-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-15         0                                  
HETATM    1  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -6.668  -6.930   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   28                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   28                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   14   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   12    5   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

COMPND    HMDB0062702
HETATM    1  C1  UNL     1       0.157   1.916   4.515  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.397   2.711   3.302  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.221   3.946   3.305  1.00  0.00           O  
HETATM    4  N1  UNL     1       0.834   2.073   2.123  1.00  0.00           N  
HETATM    5  C3  UNL     1       1.102   2.746   0.885  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.567   2.535   0.505  1.00  0.00           C  
HETATM    7  O2  UNL     1       3.407   2.916   1.532  1.00  0.00           O  
HETATM    8  O3  UNL     1       2.753   1.252   0.079  1.00  0.00           O  
HETATM    9  C5  UNL     1       1.987   0.806  -0.943  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.482   1.472  -2.237  1.00  0.00           C  
HETATM   11  O4  UNL     1       3.816   1.126  -2.421  1.00  0.00           O  
HETATM   12  C7  UNL     1       0.536   1.006  -0.729  1.00  0.00           C  
HETATM   13  O5  UNL     1      -0.140  -0.041  -0.125  1.00  0.00           O  
HETATM   14  C8  UNL     1      -1.002  -0.707  -0.984  1.00  0.00           C  
HETATM   15  O6  UNL     1      -2.281  -0.637  -0.517  1.00  0.00           O  
HETATM   16  C9  UNL     1      -2.519  -1.007   0.772  1.00  0.00           C  
HETATM   17  C10 UNL     1      -2.468   0.175   1.694  1.00  0.00           C  
HETATM   18  O7  UNL     1      -2.729  -0.249   3.005  1.00  0.00           O  
HETATM   19  C11 UNL     1      -1.661  -2.168   1.208  1.00  0.00           C  
HETATM   20  O8  UNL     1      -2.333  -3.043   2.048  1.00  0.00           O  
HETATM   21  C12 UNL     1      -1.157  -2.944   0.024  1.00  0.00           C  
HETATM   22  O9  UNL     1      -0.249  -3.941   0.432  1.00  0.00           O  
HETATM   23  C13 UNL     1      -0.574  -2.141  -1.079  1.00  0.00           C  
HETATM   24  N2  UNL     1      -1.064  -2.681  -2.351  1.00  0.00           N  
HETATM   25  C14 UNL     1      -0.203  -3.232  -3.316  1.00  0.00           C  
HETATM   26  C15 UNL     1      -0.615  -3.790  -4.604  1.00  0.00           C  
HETATM   27  O10 UNL     1       1.047  -3.244  -3.039  1.00  0.00           O  
HETATM   28  C16 UNL     1       0.200   2.372  -0.254  1.00  0.00           C  
HETATM   29  O11 UNL     1       0.400   3.345  -1.250  1.00  0.00           O  
HETATM   30  H1  UNL     1      -0.612   2.415   5.156  1.00  0.00           H  
HETATM   31  H2  UNL     1       1.126   1.909   5.093  1.00  0.00           H  
HETATM   32  H3  UNL     1      -0.080   0.858   4.305  1.00  0.00           H  
HETATM   33  H4  UNL     1       0.984   1.035   2.121  1.00  0.00           H  
HETATM   34  H5  UNL     1       0.965   3.845   1.034  1.00  0.00           H  
HETATM   35  H6  UNL     1       2.765   3.226  -0.339  1.00  0.00           H  
HETATM   36  H7  UNL     1       4.196   3.455   1.222  1.00  0.00           H  
HETATM   37  H8  UNL     1       2.161  -0.315  -1.078  1.00  0.00           H  
HETATM   38  H9  UNL     1       2.365   2.563  -2.187  1.00  0.00           H  
HETATM   39  H10 UNL     1       1.850   1.144  -3.098  1.00  0.00           H  
HETATM   40  H11 UNL     1       3.964   0.168  -2.251  1.00  0.00           H  
HETATM   41  H12 UNL     1       0.107   0.983  -1.811  1.00  0.00           H  
HETATM   42  H13 UNL     1      -0.972  -0.226  -2.014  1.00  0.00           H  
HETATM   43  H14 UNL     1      -3.584  -1.384   0.815  1.00  0.00           H  
HETATM   44  H15 UNL     1      -3.225   0.947   1.450  1.00  0.00           H  
HETATM   45  H16 UNL     1      -1.490   0.711   1.645  1.00  0.00           H  
HETATM   46  H17 UNL     1      -3.682  -0.168   3.249  1.00  0.00           H  
HETATM   47  H18 UNL     1      -0.795  -1.767   1.757  1.00  0.00           H  
HETATM   48  H19 UNL     1      -2.756  -2.566   2.792  1.00  0.00           H  
HETATM   49  H20 UNL     1      -2.026  -3.533  -0.394  1.00  0.00           H  
HETATM   50  H21 UNL     1       0.654  -3.534   0.414  1.00  0.00           H  
HETATM   51  H22 UNL     1       0.548  -2.235  -1.047  1.00  0.00           H  
HETATM   52  H23 UNL     1      -2.082  -2.638  -2.507  1.00  0.00           H  
HETATM   53  H24 UNL     1      -1.243  -4.688  -4.409  1.00  0.00           H  
HETATM   54  H25 UNL     1      -1.111  -3.066  -5.285  1.00  0.00           H  
HETATM   55  H26 UNL     1       0.267  -4.165  -5.158  1.00  0.00           H  
HETATM   56  H27 UNL     1      -0.843   2.455   0.146  1.00  0.00           H  
HETATM   57  H28 UNL     1      -0.359   4.002  -1.204  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    3    4
CONECT    4    5   33
CONECT    5    6   28   34
CONECT    6    7    8   35
CONECT    7   36
CONECT    8    9
CONECT    9   10   12   37
CONECT   10   11   38   39
CONECT   11   40
CONECT   12   13   28   41
CONECT   13   14
CONECT   14   15   23   42
CONECT   15   16
CONECT   16   17   19   43
CONECT   17   18   44   45
CONECT   18   46
CONECT   19   20   21   47
CONECT   20   48
CONECT   21   22   23   49
CONECT   22   50
CONECT   23   24   51
CONECT   24   25   52
CONECT   25   26   27   27
CONECT   26   53   54   55
CONECT   28   29   56
CONECT   29   57
END

HMDB0062702
     RDKit          3D
N,N'-diacetylchitobiose
 57 58  0  0  0  0  0  0  0  0999 V2000
    0.1566    1.9160    4.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3973    2.7113    3.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208    3.9456    3.3049 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8337    2.0734    2.1230 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1021    2.7460    0.8853 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5671    2.5354    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4072    2.9163    1.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7528    1.2522    0.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9866    0.8061   -0.9429 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4817    1.4717   -2.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8160    1.1260   -2.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358    1.0061   -0.7288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1401   -0.0409   -0.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021   -0.7072   -0.9841 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2808   -0.6367   -0.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5186   -1.0067    0.7719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4678    0.1745    1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7292   -0.2493    3.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6609   -2.1683    1.2085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3326   -3.0428    2.0477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566   -2.9443    0.0244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2487   -3.9414    0.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739   -2.1409   -1.0787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0643   -2.6811   -2.3505 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030   -3.2319   -3.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153   -3.7898   -4.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0467   -3.2440   -3.0385 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1999    2.3721   -0.2542 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3998    3.3454   -1.2504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6120    2.4154    5.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257    1.9089    5.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0799    0.8577    4.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841    1.0345    2.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648    3.8450    1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653    3.2259   -0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1962    3.4554    1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611   -0.3149   -1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648    2.5631   -2.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504    1.1435   -3.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9644    0.1675   -2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1066    0.9834   -1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9716   -0.2261   -2.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5845   -1.3844    0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2255    0.9469    1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896    0.7107    1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6821   -0.1682    3.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7955   -1.7673    1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7562   -2.5662    2.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261   -3.5333   -0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6536   -3.5341    0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5477   -2.2351   -1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0821   -2.6379   -2.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2434   -4.6884   -4.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114   -3.0662   -5.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668   -4.1649   -5.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8426    2.4546    0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588    4.0015   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 12 28  1  0
 28 29  1  0
 28  5  1  0
 23 14  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  1
  6 35  1  0
  7 36  1  0
  9 37  1  6
 10 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  6
 14 42  1  6
 16 43  1  6
 17 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  1
 20 48  1  0
 21 49  1  6
 22 50  1  0
 23 51  1  6
 24 52  1  0
 26 53  1  0
 26 54  1  0
 26 55  1  0
 28 56  1  1
 29 57  1  0
M  END

Synonyms

Value	Source
Chitobiose	ChEBI
N,N'-diacetylchitobiose	Kegg
Diacetylchitobiose	ChEBI
N,N'-diacetylchitobioside	MeSH, HMDB
Bis(N-acetyl)chitobiose	MeSH, HMDB
Di-N-acetylchitobiose	MeSH, HMDB
N,N-Diacetylchitobiose	MeSH
(GlcNAc)2	MeSH

Molecular Formula

C₁₆H₂₈N₂O₁₁

Average Mass

424.403

Monoisotopic Mass

424.16930973

IUPAC Name

N-[(3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Traditional Name

N,N-diacetylchitobiose

CAS Registry Number

577-76-4

SMILES

CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O

InChI Identifier

InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11-,12-,13-,14-,15?,16+/m1/s1

InChI Key

CDOJPCSDOXYJJF-CBTAGEKQSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Acylaminosugars

Alternative Parents

Substituents

Acylaminosugar
N-acyl-alpha-hexosamine
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Acetamide
Carboxamide group
Hemiacetal
Secondary carboxylic acid amide
Secondary alcohol
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Alcohol
Primary alcohol
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

N,N'-diacetylchitobioses (CHEBI:28681 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	111 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-5.3	ChemAxon
logS	-0.58	ALOGPS
pKa (Strongest Acidic)	11.5	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	207.27 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	90.54 m³·mol⁻¹	ChemAxon
Polarizability	40.89 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0k96-5349200000-6b7d2bcfb4fbd50331f4	2017-09-20	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-004i-4721139000-3735bfc0b00e29dea82b	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_34) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_13) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_43) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_52) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_5_8) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_5_17) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_5_42) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_6_7) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_4_43) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_4_66) - 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 ("N,N'-diacetylchitobiose,3TMS,#34" TMS) - 70eV, Positive	Not Available	2021-10-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05rr-0026900000-234a7b9c8b9b6152b864	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-106r-1579300000-750b558d01585ab37fcc	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0jbc-8966000000-8a7bb423f3a5855ac001	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-006x-2392000000-aef5ce0ce16c169e7e1b	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0r6r-6689300000-15c809a0c92d0bccf212	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pb9-7940000000-3f8ef93cad595d7f6bf4	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0kdi-0140900000-08169eb3826952ff0489	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-2964300000-62211ded60815e3aeb97	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0w9u-9610000000-109c16c31489f133e426	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0029200000-82938f4246a60c02ab2e	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ab9-7159100000-0b0f9e2ded83e4f0d508	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0596-9252000000-d1e8391914a4500428fb	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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces
Testis

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

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0002435	Water	N-Acetyl-D-glucosamine	Hexosaminidase a (alpha polypeptide)	Beta-N-Acetylhexosaminidase	VMH	10481922 2423070 6219664 758959
MMDBr0002932	Chitin	Chitobiose	Chitinase, acidic	Chitinase	VMH	17267599
MMDBr0002933	Chitobiose	Chitobiose	Not Available	Transport Reaction	VMH	17267599
MMDBr0014685	Water	Acetic acid	Chitooligosaccharide deacetylase	Deacetylation	RHEA	34755880
MMDBr0015156	Chitobiose	N-acetyl-alpha-D-glucosamine 1-phosphate	N,N'-diacetylchitobiose phosphorylase	Phosphorylation	RHEA	34755880
MMDBr0017005	Chitobiose	Hydrogen peroxide	Chitooligosaccharide oxidase	Oxidation	RHEA	34755880
MMDBr0017176	Water	Acetic acid	Diacetylchitobiose deacetylase	Deacetylation	RHEA	34755880
MMDBr0018438	Water	N-Acetyl-D-glucosamine	Beta-hexosaminidase	Cleavage of GlcNAc linked beta-1,4 to MurNAc tripeptides	PathBank	31602464
MMDBr0018439	Chitin	Chitin	Probable bifunctional chitinase/lysozyme		PathBank	31602464
MMDBr0024913	Chitobiose	L-Histidine	PTS system N,N'-diacetylchitobiose-specific EIIB component	Phosphorylation	RHEA	34755880

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	Proteobacteria	58	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown
Eukaryota/Fungi	Ascomycota	1
Archaea/Archaea	Euryarchaeota	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 Feces	Detected but not Quantified									HMDB
Human Testis	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0062702

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C01674

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

439544

PDB ID

Not Available

ChEBI ID

28681

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Duarte NC, Becker SA, Jamshidi N, Thiele I, Mo ML, Vo TD, Srivas R, Palsson BO: Global reconstruction of the human metabolic network based on genomic and bibliomic data. Proc Natl Acad Sci U S A. 2007 Feb 6;104(6):1777-82. doi: 10.1073/pnas.0610772104. Epub 2007 Jan 31. [PubMed:17267599 ]
Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]
Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]
Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for Chitobiose (MMDBc0029724)

MOL for #<Metabolite:0x00007fe2c81092f0>

3D MOL for #<Metabolite:0x00007fe2c81092f0>

3D SDF for #<Metabolite:0x00007fe2c81092f0>

3D-SDF for #<Metabolite:0x00007fe2c81092f0>

PDB for #<Metabolite:0x00007fe2c81092f0>

3D PDB for #<Metabolite:0x00007fe2c81092f0>

SMILES for #<Metabolite:0x00007fe2c81092f0>

INCHI for #<Metabolite:0x00007fe2c81092f0>

Structure for #<Metabolite:0x00007fe2c81092f0>

3D Structure for #<Metabolite:0x00007fe2c81092f0>