MiMeDB: Showing metabocard for Chitin (MMDBc0000235)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-10-27 23:40:48 UTC

Update Date

2024-04-30 19:31:36 UTC

Metabolite ID

MMDBc0000235

Metabolite Identification

Common Name

Chitin

Description

Chitin is one of the main components in the cell walls of fungi, the exoskeletons of insects and other arthropods (such as crustaceans) as well as fish and frogs. It is a polysaccharide that is constructed from units of acetylglucosamine (more completely, N-acetyl-D-glucose-2-amine). These are linked together in beta-1,4 fashion (in a similar manner to the glucose units which form cellulose). In effect, chitin may be described as cellulose with one hydroxyl group on each monomer replaced by an acetylamine group. This allows for increased hydrogen bonding between adjacent polymers, giving the polymer increased strength. Chitin is the second most abundant polysaccharide in the world (after cellulose). Chitinases break down chitin and are a part of the defence mechanism of mammals against chitin-containing parasites in lower life forms. Under certain circumstances, chitin can act as an allergen. Research using murine models has shown that chitin is a size-dependent microbial-associated molecular pattern (MAMP) that can induce an immunological response via pattern recognition receptors. Medium-sized chitin micro-particles (CMPs) have been shown to induce inflammation, while small-sized CMPs reduce inflammation. Additionally, mammalian chitinases may play a key role in mediating the T-helper 2 cell-driven inflammatory response that is commonly associated with asthma. The high prevalence of asthma among people working with chitinous substances, such as crabs and fungi, suggests that chitin might be an allergen playing a significant role in the development of asthma.

Structure

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


  Mrv1652304101819532D          

 43 45  0  0  1  0            999 V2000
   13.3608   -6.9653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3650   -6.1402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6526   -5.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7939   -6.1476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7896   -6.9727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0815   -5.7314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0732   -7.3815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5105   -5.7388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5020   -7.3887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0688   -8.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6569   -4.8993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2185   -6.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9309   -7.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2227   -6.1548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6442   -7.3742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5008   -8.6115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5008   -7.7865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9298   -7.7865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2153   -7.3740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9298   -8.6115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2153   -9.0240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6428   -7.7868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3572   -7.3742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9283   -7.3745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0718   -8.6115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3573   -9.0242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0718   -7.7867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6429   -8.6118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7863   -9.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3575   -9.8492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9285   -9.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6441   -9.0240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2152   -9.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7863   -7.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7863   -6.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3571   -6.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6426   -6.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0721  -10.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0723  -11.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7864   -9.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6440   -9.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9295  -10.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3584  -10.2616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18 15  1  1  0  0  0
 17 16  1  0  0  0  0
 21 16  1  0  0  0  0
 17 34  1  1  0  0  0
 19 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 32  1  6  0  0  0
 20 21  1  0  0  0  0
 21 33  1  1  0  0  0
 32 41  1  0  0  0  0
 34 35  1  0  0  0  0
 42 41  1  0  0  0  0
 43 41  2  0  0  0  0
  7  1  1  0  0  0  0
  2  1  1  0  0  0  0
  6  2  1  0  0  0  0
  2  3  1  1  0  0  0
 11  3  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  1  0  0  0
  5  7  1  0  0  0  0
  5  9  1  6  0  0  0
  7 10  1  1  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
  9 12  1  0  0  0  0
  1 15  1  6  0  0  0
 16 29  1  6  0  0  0
 28 22  1  0  0  0  0
 23 22  1  0  0  0  0
 22 24  1  6  0  0  0
 27 23  1  0  0  0  0
 23 36  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 29  1  1  0  0  0
 26 28  1  0  0  0  0
 26 30  1  6  0  0  0
 28 31  1  1  0  0  0
 36 37  1  0  0  0  0
 39 38  2  0  0  0  0
 40 38  1  0  0  0  0
 30 38  1  0  0  0  0
M  STY  1   1 SRU
M  SCN  1   1 HT 
M  SAL   1 14  15  16  17  18  19  20  21  33  34  35  41  42  43  32
M  SDI   1  4   10.4541   -9.2100    9.9591   -8.3527
M  SDI   1  4   12.6939   -6.7759   13.1846   -7.6358
M  SBL   1  2  29  30
M  SMT   1 n
M  END

HMDB0003362
     RDKit          3D
Chitin
 84 86  0  0  0  0  0  0  0  0999 V2000
   -3.8674    2.1050    3.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1355    1.5927    1.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2561    2.4004    0.8073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2714    0.2088    1.4857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5364   -0.2908    0.1583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5145   -1.2155   -0.3710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2429   -0.6601   -0.4721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842   -1.3468    0.2494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4803   -0.5693    1.2137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9081   -0.7807    2.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0396    0.0400    3.4224 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678   -0.9602    1.1086 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741   -0.4092   -0.0807 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6949   -0.8528   -0.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297    0.1467   -0.1811 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4486    0.2436   -1.4573 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7928    1.0902   -2.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5161    0.9545   -3.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7541    0.6129   -1.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8895    1.5856   -0.2376 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2821    2.7895   -0.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3833    1.2298    1.1168 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5336    1.0602    1.9983 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7912    1.8330    3.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9879    1.5751    3.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039    2.7472    3.4525 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5813   -0.0475    1.0152 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8817   -0.3568    2.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833   -0.8796   -1.2590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1553    0.1802   -1.8670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1063    0.3798   -3.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638    1.4727   -3.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981   -0.3952   -3.9622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3281   -1.9977   -0.7621 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5007   -2.9284   -0.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8674   -1.8509   -1.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1779   -2.0737   -1.7969 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8254   -1.1117   -2.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1672   -1.4887   -2.9027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9498   -2.2245   -0.5325 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4293   -3.2581    0.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9250   -0.8896    0.1788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8477   -0.0588   -0.4423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1926    1.4377    3.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4174    3.1148    3.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8020    2.1973    3.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1869   -0.5079    2.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5959    0.6071   -0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4062   -2.0777    0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7453   -2.2201    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4867    0.5093    0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6842   -1.8188    2.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9084   -0.4313    2.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1509    0.8707    2.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2783    0.6731    0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1386    1.1231   -0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4867   -0.7982   -1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7068    2.1609   -2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651    0.7542   -2.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6922    1.8743   -4.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9730    1.8064   -0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7898    3.5835   -0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7935    2.0618    1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863    0.2945    1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9343    1.8818    3.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9539    2.1965    4.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0611    0.5230    4.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3020   -0.8529    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419   -1.2955    2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378   -1.3979   -2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7511    0.8528   -1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2745    1.9894   -4.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1884    2.2459   -3.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8228    1.0845   -4.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9600   -2.4272   -1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418   -3.3797    0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2332   -3.0783   -2.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3686   -1.3371   -3.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7205   -0.0616   -2.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2562   -2.3645   -3.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0046   -2.4340   -0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9366   -3.3816    1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2667   -1.0607    1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7404   -0.5191   -0.3215 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
  7  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
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22 27  1  0
 27 28  1  0
 13 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 29 34  1  0
 34 35  1  0
  6 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42  5  1  0
 34  8  1  0
 27 15  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  5 48  1  6
  6 49  1  1
  8 50  1  1
  9 51  1  6
 10 52  1  0
 10 53  1  0
 11 54  1  0
 13 55  1  1
 15 56  1  1
 16 57  1  6
 17 58  1  0
 17 59  1  0
 18 60  1  0
 20 61  1  1
 21 62  1  0
 22 63  1  1
 23 64  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 27 68  1  6
 28 69  1  0
 29 70  1  6
 30 71  1  0
 32 72  1  0
 32 73  1  0
 32 74  1  0
 34 75  1  6
 35 76  1  0
 37 77  1  6
 38 78  1  0
 38 79  1  0
 39 80  1  0
 40 81  1  6
 41 82  1  0
 42 83  1  1
 43 84  1  0
M  END


  Mrv1652304101819532D          

 43 45  0  0  1  0            999 V2000
   13.3608   -6.9653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3650   -6.1402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6526   -5.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7939   -6.1476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7896   -6.9727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0815   -5.7314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0732   -7.3815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5105   -5.7388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5020   -7.3887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0688   -8.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6569   -4.8993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2185   -6.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9309   -7.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2227   -6.1548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6442   -7.3742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6440   -9.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9295  -10.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3584  -10.2616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18 15  1  1  0  0  0
 17 16  1  0  0  0  0
 21 16  1  0  0  0  0
 17 34  1  1  0  0  0
 19 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 32  1  6  0  0  0
 20 21  1  0  0  0  0
 21 33  1  1  0  0  0
 32 41  1  0  0  0  0
 34 35  1  0  0  0  0
 42 41  1  0  0  0  0
 43 41  2  0  0  0  0
  7  1  1  0  0  0  0
  2  1  1  0  0  0  0
  6  2  1  0  0  0  0
  2  3  1  1  0  0  0
 11  3  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  1  0  0  0
  5  7  1  0  0  0  0
  5  9  1  6  0  0  0
  7 10  1  1  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
  9 12  1  0  0  0  0
  1 15  1  6  0  0  0
 16 29  1  6  0  0  0
 28 22  1  0  0  0  0
 23 22  1  0  0  0  0
 22 24  1  6  0  0  0
 27 23  1  0  0  0  0
 23 36  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 29  1  1  0  0  0
 26 28  1  0  0  0  0
 26 30  1  6  0  0  0
 28 31  1  1  0  0  0
 36 37  1  0  0  0  0
 39 38  2  0  0  0  0
 40 38  1  0  0  0  0
 30 38  1  0  0  0  0
M  STY  1   1 SRU
M  SCN  1   1 HT 
M  SAL   1 14  15  16  17  18  19  20  21  33  34  35  41  42  43  32
M  SDI   1  4   10.4541   -9.2100    9.9591   -8.3527
M  SDI   1  4   12.6939   -6.7759   13.1846   -7.6358
M  SBL   1  2  29  30
M  SMT   1 n
M  END
> <DATABASE_ID>
MMDBc0000235

> <DATABASE_NAME>
MIME

> <SMILES>
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H41N3O16/c1-7(31)25-13-18(36)20(11(5-29)39-22(13)38)42-24-15(27-9(3)33)19(37)21(12(6-30)41-24)43-23-14(26-8(2)32)17(35)16(34)10(4-28)40-23/h10-24,28-30,34-38H,4-6H2,1-3H3,(H,25,31)(H,26,32)(H,27,33)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+/m1/s1

> <INCHI_KEY>
WZZVUHWLNMNWLW-VFCSDQTKSA-N

> <FORMULA>
C24H41N3O16

> <MOLECULAR_WEIGHT>
627.5928

> <EXACT_MASS>
627.248682279

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
-2.51

> <ALOGPS_LOGS>
-0.92

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.58e+01 g/l

$$$$

HMDB0003362
     RDKit          3D
Chitin
 84 86  0  0  0  0  0  0  0  0999 V2000
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 41 82  1  0
 42 83  1  1
 43 84  1  0
M  END

HEADER    PROTEIN                                 10-APR-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-APR-18         0                                  
HETATM    1  C   UNK     0      24.940 -13.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.948 -11.462   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.618 -10.685   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.615 -11.476   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.607 -13.016   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      26.285 -10.699   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      26.270 -13.779   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      28.953 -10.712   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      28.937 -13.792   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      26.262 -15.318   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      23.626  -9.145   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      30.275 -13.029   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.604 -13.805   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      30.282 -11.489   0.000  0.00  0.00           O+0
HETATM   15  O     n     1      23.603 -13.765   0.000  0.00  0.00           O+0
HETATM   16  C     n     1      19.601 -16.075   0.000  0.00  0.00           C+0
HETATM   17  C     n     1      19.601 -14.535   0.000  0.00  0.00           C+0
HETATM   18  C     n     1      22.269 -14.535   0.000  0.00  0.00           C+0
HETATM   19  O     n     1      20.935 -13.765   0.000  0.00  0.00           O+0
HETATM   20  C     n     1      22.269 -16.075   0.000  0.00  0.00           C+0
HETATM   21  C     n     1      20.935 -16.845   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.267 -14.535   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.600 -13.765   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.933 -13.766   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      16.934 -16.075   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.600 -16.845   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      16.934 -14.535   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.267 -16.075   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      18.268 -16.845   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0      15.601 -18.385   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0      12.933 -16.845   0.000  0.00  0.00           O+0
HETATM   32  N     n     1      23.602 -16.845   0.000  0.00  0.00           N+0
HETATM   33  O     n     1      20.935 -18.385   0.000  0.00  0.00           O+0
HETATM   34  C     n     1      18.268 -13.765   0.000  0.00  0.00           C+0
HETATM   35  O     n     1      18.268 -12.225   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      15.600 -12.225   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      14.266 -11.455   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      16.935 -19.155   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      16.935 -20.695   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      18.268 -18.384   0.000  0.00  0.00           C+0
HETATM   41  C     n     1      23.602 -18.385   0.000  0.00  0.00           C+0
HETATM   42  C     n     1      22.268 -19.155   0.000  0.00  0.00           C+0
HETATM   43  O     n     1      24.936 -19.155   0.000  0.00  0.00           O+0
CONECT    1    7    2   15                                                  
CONECT    2    1    6    3                                                  
CONECT    3    2   11                                                       
CONECT    4    5    6    8                                                  
CONECT    5    4    7    9                                                  
CONECT    6    2    4                                                       
CONECT    7    1    5   10                                                  
CONECT    8    4                                                            
CONECT    9    5   12                                                       
CONECT   10    7                                                            
CONECT   11    3                                                            
CONECT   12   13   14    9                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   18    1                                                       
CONECT   16   17   21   29                                                  
CONECT   17   16   34   19                                                  
CONECT   18   15   19   20                                                  
CONECT   19   17   18                                                       
CONECT   20   18   32   21                                                  
CONECT   21   16   20   33                                                  
CONECT   22   28   23   24                                                  
CONECT   23   22   27   36                                                  
CONECT   24   22                                                            
CONECT   25   26   27   29                                                  
CONECT   26   25   28   30                                                  
CONECT   27   23   25                                                       
CONECT   28   22   26   31                                                  
CONECT   29   16   25                                                       
CONECT   30   26   38                                                       
CONECT   31   28                                                            
CONECT   32   20   41                                                       
CONECT   33   21                                                            
CONECT   34   17   35                                                       
CONECT   35   34                                                            
CONECT   36   23   37                                                       
CONECT   37   36                                                            
CONECT   38   39   40   30                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   32   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

COMPND    HMDB0003362
HETATM    1  C1  UNL     1      -3.867   2.105   3.121  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.135   1.593   1.777  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.256   2.400   0.807  1.00  0.00           O  
HETATM    4  N1  UNL     1      -4.271   0.209   1.486  1.00  0.00           N  
HETATM    5  C3  UNL     1      -4.536  -0.291   0.158  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.515  -1.215  -0.371  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.243  -0.660  -0.472  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.284  -1.347   0.249  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.480  -0.569   1.214  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.908  -0.781   2.661  1.00  0.00           C  
HETATM   11  O3  UNL     1      -0.040   0.040   3.422  1.00  0.00           O  
HETATM   12  O4  UNL     1       0.868  -0.960   1.109  1.00  0.00           O  
HETATM   13  C8  UNL     1       1.374  -0.409  -0.081  1.00  0.00           C  
HETATM   14  O5  UNL     1       2.695  -0.853  -0.231  1.00  0.00           O  
HETATM   15  C9  UNL     1       3.630   0.147  -0.181  1.00  0.00           C  
HETATM   16  C10 UNL     1       4.449   0.244  -1.457  1.00  0.00           C  
HETATM   17  C11 UNL     1       3.793   1.090  -2.517  1.00  0.00           C  
HETATM   18  O6  UNL     1       4.516   0.955  -3.714  1.00  0.00           O  
HETATM   19  O7  UNL     1       5.754   0.613  -1.209  1.00  0.00           O  
HETATM   20  C12 UNL     1       5.890   1.586  -0.238  1.00  0.00           C  
HETATM   21  O8  UNL     1       5.282   2.790  -0.607  1.00  0.00           O  
HETATM   22  C13 UNL     1       5.383   1.230   1.117  1.00  0.00           C  
HETATM   23  N2  UNL     1       6.534   1.060   1.998  1.00  0.00           N  
HETATM   24  C14 UNL     1       6.791   1.833   3.133  1.00  0.00           C  
HETATM   25  C15 UNL     1       7.988   1.575   3.955  1.00  0.00           C  
HETATM   26  O9  UNL     1       6.004   2.747   3.453  1.00  0.00           O  
HETATM   27  C16 UNL     1       4.581  -0.047   1.015  1.00  0.00           C  
HETATM   28  O10 UNL     1       3.882  -0.357   2.157  1.00  0.00           O  
HETATM   29  C17 UNL     1       0.583  -0.880  -1.259  1.00  0.00           C  
HETATM   30  N3  UNL     1      -0.155   0.180  -1.867  1.00  0.00           N  
HETATM   31  C18 UNL     1      -0.106   0.380  -3.281  1.00  0.00           C  
HETATM   32  C19 UNL     1      -0.864   1.473  -3.939  1.00  0.00           C  
HETATM   33  O11 UNL     1       0.598  -0.395  -3.962  1.00  0.00           O  
HETATM   34  C20 UNL     1      -0.328  -1.998  -0.762  1.00  0.00           C  
HETATM   35  O12 UNL     1       0.501  -2.928  -0.141  1.00  0.00           O  
HETATM   36  O13 UNL     1      -3.867  -1.851  -1.552  1.00  0.00           O  
HETATM   37  C21 UNL     1      -5.178  -2.074  -1.797  1.00  0.00           C  
HETATM   38  C22 UNL     1      -5.825  -1.112  -2.774  1.00  0.00           C  
HETATM   39  O14 UNL     1      -7.167  -1.489  -2.903  1.00  0.00           O  
HETATM   40  C23 UNL     1      -5.950  -2.225  -0.532  1.00  0.00           C  
HETATM   41  O15 UNL     1      -5.429  -3.258   0.204  1.00  0.00           O  
HETATM   42  C24 UNL     1      -5.925  -0.890   0.179  1.00  0.00           C  
HETATM   43  O16 UNL     1      -6.848  -0.059  -0.442  1.00  0.00           O  
HETATM   44  H1  UNL     1      -3.193   1.438   3.654  1.00  0.00           H  
HETATM   45  H2  UNL     1      -3.417   3.115   3.034  1.00  0.00           H  
HETATM   46  H3  UNL     1      -4.802   2.197   3.738  1.00  0.00           H  
HETATM   47  H4  UNL     1      -4.187  -0.508   2.246  1.00  0.00           H  
HETATM   48  H5  UNL     1      -4.596   0.607  -0.512  1.00  0.00           H  
HETATM   49  H6  UNL     1      -3.406  -2.078   0.356  1.00  0.00           H  
HETATM   50  H7  UNL     1      -1.745  -2.220   0.804  1.00  0.00           H  
HETATM   51  H8  UNL     1      -0.487   0.509   0.969  1.00  0.00           H  
HETATM   52  H9  UNL     1      -0.684  -1.819   2.981  1.00  0.00           H  
HETATM   53  H10 UNL     1      -1.908  -0.431   2.893  1.00  0.00           H  
HETATM   54  H11 UNL     1       0.151   0.871   2.946  1.00  0.00           H  
HETATM   55  H12 UNL     1       1.278   0.673   0.029  1.00  0.00           H  
HETATM   56  H13 UNL     1       3.139   1.123  -0.030  1.00  0.00           H  
HETATM   57  H14 UNL     1       4.487  -0.798  -1.866  1.00  0.00           H  
HETATM   58  H15 UNL     1       3.707   2.161  -2.213  1.00  0.00           H  
HETATM   59  H16 UNL     1       2.765   0.754  -2.749  1.00  0.00           H  
HETATM   60  H17 UNL     1       4.692   1.874  -4.035  1.00  0.00           H  
HETATM   61  H18 UNL     1       6.973   1.806  -0.170  1.00  0.00           H  
HETATM   62  H19 UNL     1       5.790   3.584  -0.295  1.00  0.00           H  
HETATM   63  H20 UNL     1       4.794   2.062   1.587  1.00  0.00           H  
HETATM   64  H21 UNL     1       7.186   0.295   1.727  1.00  0.00           H  
HETATM   65  H22 UNL     1       8.934   1.882   3.419  1.00  0.00           H  
HETATM   66  H23 UNL     1       7.954   2.197   4.871  1.00  0.00           H  
HETATM   67  H24 UNL     1       8.061   0.523   4.305  1.00  0.00           H  
HETATM   68  H25 UNL     1       5.302  -0.853   0.760  1.00  0.00           H  
HETATM   69  H26 UNL     1       3.542  -1.296   2.041  1.00  0.00           H  
HETATM   70  H27 UNL     1       1.238  -1.398  -2.022  1.00  0.00           H  
HETATM   71  H28 UNL     1      -0.751   0.853  -1.343  1.00  0.00           H  
HETATM   72  H29 UNL     1      -0.274   1.989  -4.699  1.00  0.00           H  
HETATM   73  H30 UNL     1      -1.188   2.246  -3.192  1.00  0.00           H  
HETATM   74  H31 UNL     1      -1.823   1.085  -4.370  1.00  0.00           H  
HETATM   75  H32 UNL     1      -0.960  -2.427  -1.552  1.00  0.00           H  
HETATM   76  H33 UNL     1       0.042  -3.380   0.620  1.00  0.00           H  
HETATM   77  H34 UNL     1      -5.233  -3.078  -2.327  1.00  0.00           H  
HETATM   78  H35 UNL     1      -5.369  -1.337  -3.781  1.00  0.00           H  
HETATM   79  H36 UNL     1      -5.720  -0.062  -2.516  1.00  0.00           H  
HETATM   80  H37 UNL     1      -7.256  -2.365  -3.352  1.00  0.00           H  
HETATM   81  H38 UNL     1      -7.005  -2.434  -0.801  1.00  0.00           H  
HETATM   82  H39 UNL     1      -5.937  -3.382   1.023  1.00  0.00           H  
HETATM   83  H40 UNL     1      -6.267  -1.061   1.216  1.00  0.00           H  
HETATM   84  H41 UNL     1      -7.740  -0.519  -0.322  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3    3    4
CONECT    4    5   47
CONECT    5    6   42   48
CONECT    6    7   36   49
CONECT    7    8
CONECT    8    9   34   50
CONECT    9   10   12   51
CONECT   10   11   52   53
CONECT   11   54
CONECT   12   13
CONECT   13   14   29   55
CONECT   14   15
CONECT   15   16   27   56
CONECT   16   17   19   57
CONECT   17   18   58   59
CONECT   18   60
CONECT   19   20
CONECT   20   21   22   61
CONECT   21   62
CONECT   22   23   27   63
CONECT   23   24   64
CONECT   24   25   26   26
CONECT   25   65   66   67
CONECT   27   28   68
CONECT   28   69
CONECT   29   30   34   70
CONECT   30   31   71
CONECT   31   32   33   33
CONECT   32   72   73   74
CONECT   34   35   75
CONECT   35   76
CONECT   36   37
CONECT   37   38   40   77
CONECT   38   39   78   79
CONECT   39   80
CONECT   40   41   42   81
CONECT   41   82
CONECT   42   43   83
CONECT   43   84
END

HMDB0003362
     RDKit          3D
Chitin
 84 86  0  0  0  0  0  0  0  0999 V2000
   -3.8674    2.1050    3.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1355    1.5927    1.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2561    2.4004    0.8073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2714    0.2088    1.4857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5364   -0.2908    0.1583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5145   -1.2155   -0.3710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2429   -0.6601   -0.4721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842   -1.3468    0.2494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4803   -0.5693    1.2137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9081   -0.7807    2.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0396    0.0400    3.4224 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678   -0.9602    1.1086 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741   -0.4092   -0.0807 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6949   -0.8528   -0.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297    0.1467   -0.1811 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4486    0.2436   -1.4573 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7928    1.0902   -2.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5161    0.9545   -3.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7541    0.6129   -1.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8895    1.5856   -0.2376 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2821    2.7895   -0.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3833    1.2298    1.1168 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5336    1.0602    1.9983 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7912    1.8330    3.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9879    1.5751    3.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039    2.7472    3.4525 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5813   -0.0475    1.0152 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8817   -0.3568    2.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833   -0.8796   -1.2590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1553    0.1802   -1.8670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1063    0.3798   -3.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638    1.4727   -3.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981   -0.3952   -3.9622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3281   -1.9977   -0.7621 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5007   -2.9284   -0.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8674   -1.8509   -1.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1779   -2.0737   -1.7969 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8254   -1.1117   -2.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1672   -1.4887   -2.9027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9498   -2.2245   -0.5325 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4293   -3.2581    0.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9250   -0.8896    0.1788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8477   -0.0588   -0.4423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1926    1.4377    3.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4174    3.1148    3.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8020    2.1973    3.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1869   -0.5079    2.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5959    0.6071   -0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4062   -2.0777    0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7453   -2.2201    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4867    0.5093    0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6842   -1.8188    2.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9084   -0.4313    2.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1509    0.8707    2.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2783    0.6731    0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1386    1.1231   -0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4867   -0.7982   -1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7068    2.1609   -2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651    0.7542   -2.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6922    1.8743   -4.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9730    1.8064   -0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7898    3.5835   -0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7935    2.0618    1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863    0.2945    1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9343    1.8818    3.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9539    2.1965    4.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0611    0.5230    4.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3020   -0.8529    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419   -1.2955    2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378   -1.3979   -2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7511    0.8528   -1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2745    1.9894   -4.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1884    2.2459   -3.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8228    1.0845   -4.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9600   -2.4272   -1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418   -3.3797    0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2332   -3.0783   -2.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3686   -1.3371   -3.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7205   -0.0616   -2.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2562   -2.3645   -3.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0046   -2.4340   -0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9366   -3.3816    1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2667   -1.0607    1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7404   -0.5191   -0.3215 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
  7  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
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22 27  1  0
 27 28  1  0
 13 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 29 34  1  0
 34 35  1  0
  6 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42  5  1  0
 34  8  1  0
 27 15  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  5 48  1  6
  6 49  1  1
  8 50  1  1
  9 51  1  6
 10 52  1  0
 10 53  1  0
 11 54  1  0
 13 55  1  1
 15 56  1  1
 16 57  1  6
 17 58  1  0
 17 59  1  0
 18 60  1  0
 20 61  1  1
 21 62  1  0
 22 63  1  1
 23 64  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 27 68  1  6
 28 69  1  0
 29 70  1  6
 30 71  1  0
 32 72  1  0
 32 73  1  0
 32 74  1  0
 34 75  1  6
 35 76  1  0
 37 77  1  6
 38 78  1  0
 38 79  1  0
 39 80  1  0
 40 81  1  6
 41 82  1  0
 42 83  1  1
 43 84  1  0
M  END

Synonyms

Value	Source
(beta)-N,N',n''-triacetyl chitotriose	ChEBI
beta-D-GlcNAc-(1->4)-beta-D-glcnac-(1->4)-beta-D-glcnac	ChEBI
beta-N,N',n''-triacetylchitotriose	ChEBI
GlcNAcb1-4glcnacb1-4glcnacb	ChEBI
GlcNAcbeta1-4glcnacbeta1-4glcnacbeta	ChEBI
N,N',n''-triacetyl chitotriose beta-anomer	ChEBI
N-Acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	ChEBI
(b)-N,N',n''-triacetyl chitotriose	Generator
(Β)-N,n',n''-triacetyl chitotriose	Generator
b-D-GlcNAc-(1->4)-b-D-glcnac-(1->4)-b-D-glcnac	Generator
Β-D-glcnac-(1->4)-β-D-glcnac-(1->4)-β-D-glcnac	Generator
b-N,N',n''-triacetylchitotriose	Generator
Β-N,n',n''-triacetylchitotriose	Generator
N,N',n''-triacetyl chitotriose b-anomer	Generator
N,N',n''-triacetyl chitotriose β-anomer	Generator
N-Acetyl-b-D-glucosaminyl-(1->4)-N-acetyl-b-D-glucosaminyl-(1->4)-N-acetyl-b-D-glucosamine	Generator
N-Acetyl-β-D-glucosaminyl-(1->4)-N-acetyl-β-D-glucosaminyl-(1->4)-N-acetyl-β-D-glucosamine	Generator
b-D-GlcpNAc-(1->4)-b-D-glcpnac-(1->4)-b-D-glcpnac	HMDB
Β-D-glcpnac-(1->4)-β-D-glcpnac-(1->4)-β-D-glcpnac	HMDB

Molecular Formula

C₂₄H₄₁N₃O₁₆

Average Mass

627.5928

Monoisotopic Mass

627.248682279

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

1398-61-4

SMILES

CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O

InChI Identifier

InChI=1S/C24H41N3O16/c1-7(31)25-13-18(36)20(11(5-29)39-22(13)38)42-24-15(27-9(3)33)19(37)21(12(6-30)41-24)43-23-14(26-8(2)32)17(35)16(34)10(4-28)40-23/h10-24,28-30,34-38H,4-6H2,1-3H3,(H,25,31)(H,26,32)(H,27,33)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+/m1/s1

InChI Key

WZZVUHWLNMNWLW-VFCSDQTKSA-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

Oligosaccharide
Acylaminosugar
N-acyl-alpha-hexosamine
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

glucosamine oligosaccharide (CHEBI:71404 )
amino trisaccharide (CHEBI:71404 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	75.8 g/L	ALOGPS
logP	-2.5	ALOGPS
logS	-0.92	ALOGPS
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01si-0020195000-2e6a56a958abe902a3e9	2017-07-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-11ec-0273492000-ace7f79ec49825bd5fd6	2017-07-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zmr-6594462000-c3586d5d836795b9e53a	2017-07-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-006w-1352911000-863eeeb6aa19c4b1a13e	2017-07-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-2344295000-9c0b132184373172725c	2017-07-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zfr-4957010000-d6d15cd685b32cc6a8cd	2017-07-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00ai-0000190000-6edcc24d4bf1dd7ae865	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-5001391000-7e5b14aac0963d66ab7e	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0abc-9022240000-288bdbd056f808dedbb7	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-116r-0251519000-1653bc016143a1446468	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0m99-3941354000-8656850f46179cee5b75	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01qi-7900000000-d7d93fd040c9f9381f77	2021-09-22	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

Extracellular

Biospecimen Locations

Feces
Fibroblasts
Intestine
Spleen
Testis

Tissue Locations

Fibroblasts
Intestine
Spleen
Testis

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192639	N-acetyl-D-glucosamine kinase	Enzyme	Q9UJ70	Homo sapiens
MMDBp0192640	Acidic mammalian chitinase	Enzyme	Q9BZP6	Homo sapiens
MMDBp0192642	Chitotriosidase-1	Enzyme	Q13231	Homo sapiens
MMDBp0196253	Chitinase family protein 3	Enzyme	Q2VT96	Homo sapiens
MMDBp0196254	Chitinase family protein V2	Enzyme	Q1M0P3	Homo sapiens
MMDBp0196255	Chitinase family protein V1	Enzyme	Q1M0P4	Homo sapiens
MMDBp0196395	CHIA protein	Unknown	A5D6V7	Homo sapiens
MMDBp0196396	Chitinase, acidic	Unknown	Q5VUV5	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0000486	Chitin	N-Acetyl-D-glucosamine	Chitinase, acidic	Chitinase	VMH	11085997
MMDBr0000487	Chitin	N-Acetyl-D-glucosamine	Chitinase, acidic	Chitinase, Extracellular	VMH	11085997
MMDBr0002932	Chitin	Chitobiose	Chitinase, acidic	Chitinase	VMH	17267599
MMDBr0010620	Chitin	Chitin	Not Available	HMR_8374	VMH	30371894
MMDBr0010685	Water	N-Acetyl-D-glucosamine	Chitinase 3 like 1	[1, 4- (N-Acetyl-Beta-D-Glucosaminyl)]N Glycanohydrolase	VMH	30371894
MMDBr0013551	Chitin	Chitin	Chitin synthase 1	Synthesis	RHEA	34755880
MMDBr0018439	Chitin	Chitin	Probable bifunctional chitinase/lysozyme		PathBank	31602464
MMDBr0018440	Chitin	N-Acetyl-D-glucosamine	Probable bifunctional chitinase/lysozyme		PathBank	31602464
MMDBr0019559	Chitin	Chitin	Chitin synthase 1	Synthesis	PathBank	31602464
MMDBr0024351	Water	Acetic acid	Chitin deacetylase	Deacetylation	RHEA	34755880
MMDBr0024352	Water	Acetic acid	Chitin deacetylase	Deacetylation	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	Bacteroidetes	5		Microbial culture
Bacteria	Actinobacteria	1		Microbial culture
Bacteria	Proteobacteria	1	Human	Microbial culture
Bacteria	Firmicutes	2	Human ; Human feces	Microbial culture
Eukaryota/Fungi	Ascomycota	20	Human feces; Human saliva; Human supragingival plaque	Unknown
Eukaryota/Fungi	Basidiomycota	3	Human feces
Eukaryota/Fungi	Microsporidia	1
Eukaryota/Fungi	Mucoromycota	3

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified				HMDB
Human Fibroblasts	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597
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 Testis	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0003362

DrugBank ID

DB04194

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023154

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Chitin

METLIN ID

Not Available

PubChem Compound

444514

PDB ID

Not Available

ChEBI ID

71404

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Hatcher VB, Schwarzmann GO, Jeanloz RW, McArthur JW: Changes in the sialic acid concentration in the major cervical glycoprotein from the bonnet monkey (Macaca radiata) during a hormonally induced cycle. Fertil Steril. 1977 Jun;28(6):682-8. doi: 10.1016/s0015-0282(16)42624-5. [PubMed:405259 ]
Johnson SM, Pappagianis D: The coccidioidal complement fixation and immunodiffusion-complement fixation antigen is a chitinase. Infect Immun. 1992 Jul;60(7):2588-92. doi: 10.1128/iai.60.7.2588-2592.1992. [PubMed:1612728 ]
Sano H, Matsukubo T, Shibasaki K, Itoi H, Takaesu Y: Inhibition of adsorption of oral streptococci to saliva treated hydroxyapatite by chitin derivatives. Bull Tokyo Dent Coll. 1991 Feb;32(1):9-17. [PubMed:1668072 ]
Nakajima M, Atsumi K, Kifune K, Miura K, Kanamaru H: Chitin is an effective material for sutures. Jpn J Surg. 1986 Nov;16(6):418-24. doi: 10.1007/BF02470609. [PubMed:3820865 ]
Vasstrand EN, Jensen HB: Affinity chromatography of human saliva lysozyme and effect of pH and ionic strength on lytic activity. Scand J Dent Res. 1980 Jun;88(3):219-28. doi: 10.1111/j.1600-0722.1980.tb01218.x. [PubMed:6932088 ]
Ishihara C, Yoshimatsu K, Tsuji M, Arikawa J, Saiki I, Tokura S, Azuma I: Anti-viral activity of sulfated chitin derivatives against Friend murine leukaemia and herpes simplex type-1 viruses. Vaccine. 1993;11(6):670-4. doi: 10.1016/0264-410x(93)90315-o. [PubMed:8391740 ]
Soule JB, Halverson AL, Becker RB, Pistole MC, Orenstein JM: A patient with acquired immunodeficiency syndrome and untreated Encephalitozoon (Septata) intestinalis microsporidiosis leading to small bowel perforation. Response to albendazole. Arch Pathol Lab Med. 1997 Aug;121(8):880-7. [PubMed:9278619 ]
Piskun RP, Pentiuk AA, Serkova VK, Polesia TL, Savitskaia EA: [Enterosorbents in the treatment of atherosclerosis]. Eksp Klin Farmakol. 1998 Mar-Apr;61(2):69-74. [PubMed:9621181 ]
Shibuya N, Nakamura K, Ogoshi K, Ohta T, Hori Y, Kodama K, Yamamoto M: Modification of mutagenic activities of pro-mutagens by glyco-ursodeoxycholic acid in the Ames assay. Tohoku J Exp Med. 1999 Sep;189(1):1-9. doi: 10.1620/tjem.189.1. [PubMed:10622203 ]
Sharaev PN, Strelkov NS, Sannikova AA, Zvorykin IA, Men'shikova NN, Sakhabutdinova EP, Gabdrakhmanova NK: [The method for detection of urinary lysozyme]. Klin Lab Diagn. 2001 Apr;(4):52-3. [PubMed:11393034 ]
Collard CD, Montalto MC, Reenstra WR, Buras JA, Stahl GL: Endothelial oxidative stress activates the lectin complement pathway: role of cytokeratin 1. Am J Pathol. 2001 Sep;159(3):1045-54. doi: 10.1016/S0002-9440(10)61779-8. [PubMed:11549596 ]
Howling GI, Dettmar PW, Goddard PA, Hampson FC, Dornish M, Wood EJ: The effect of chitin and chitosan on the proliferation of human skin fibroblasts and keratinocytes in vitro. Biomaterials. 2001 Nov;22(22):2959-66. doi: 10.1016/s0142-9612(01)00042-4. [PubMed:11575470 ]
Farnia P, Mohammadi F, Zarifi Z, Tabatabee DJ, Ganavi J, Ghazisaeedi K, Farnia PK, Gheydi M, Bahadori M, Masjedi MR, Velayati AA: Improving sensitivity of direct microscopy for detection of acid-fast bacilli in sputum: use of chitin in mucus digestion. J Clin Microbiol. 2002 Feb;40(2):508-11. doi: 10.1128/JCM.40.2.508-511.2002. [PubMed:11825964 ]
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Showing metabocard for Chitin (MMDBc0000235)

MOL for #<Metabolite:0x000055c79c4cc098>

3D MOL for #<Metabolite:0x000055c79c4cc098>

3D SDF for #<Metabolite:0x000055c79c4cc098>

3D-SDF for #<Metabolite:0x000055c79c4cc098>

PDB for #<Metabolite:0x000055c79c4cc098>

3D PDB for #<Metabolite:0x000055c79c4cc098>

SMILES for #<Metabolite:0x000055c79c4cc098>

INCHI for #<Metabolite:0x000055c79c4cc098>

Structure for #<Metabolite:0x000055c79c4cc098>

3D Structure for #<Metabolite:0x000055c79c4cc098>