MiMeDB: Showing metabocard for N,N',N''-triacetylchitotriose (MMDBc0054593)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 23:19:45 UTC

Update Date

2022-08-12 20:09:01 UTC

Metabolite ID

MMDBc0054593

Metabolite Identification

Common Name

N,N',N''-triacetylchitotriose

Description

Tri-N-acetylchitotriose is an oligosaccharide that may prevent the action of certain prolamins (antinutritional peptides) from some cereals (e. g. wheat, barley, and rye) that adversely affect in vivo the intestinal mucosa of coeliac patients. (PMID: 10399351 ).

Structure

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


  Mrv0541 02231220482D          

 43 44  0  0  1  0            999 V2000
   15.5905   -6.3622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7339   -5.9497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3049   -7.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4483   -4.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5905   -4.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1616   -8.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5905   -9.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7339   -7.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7339   -8.4246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8773   -3.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7096   -6.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4483   -3.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8773   -7.1871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7325   -7.1871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7845   -5.7739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3148   -5.1419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0194   -3.8871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1616   -7.1871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2201   -4.2234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3049   -5.9497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3049   -5.1246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0194   -4.7121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0194   -6.3622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7339   -5.1246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5905   -7.1871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8759   -7.5996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8759   -8.4246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5905   -8.8371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3049   -8.4246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0194   -7.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1628   -5.1246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0194   -8.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8773   -4.7121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1628   -5.9497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7339   -3.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6898   -4.8553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4469   -7.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8773   -6.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7339   -2.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4469   -8.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9720   -5.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0326   -4.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5629   -3.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20  1  1  1  0  0  0
 25  1  1  6  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  3 29  1  0  0  0  0
 24  4  1  6  0  0  0
 31  4  1  1  0  0  0
 21  5  1  6  0  0  0
 27  6  1  6  0  0  0
 28  7  1  1  0  0  0
  8 30  1  0  0  0  0
  9 32  1  0  0  0  0
 33 10  1  6  0  0  0
 34 11  1  1  0  0  0
 12 35  2  0  0  0  0
 13 38  1  0  0  0  0
 14 37  2  0  0  0  0
 15 41  2  0  0  0  0
 16 42  2  0  0  0  0
 22 17  1  1  0  0  0
 17 35  1  0  0  0  0
 26 18  1  1  0  0  0
 18 37  1  0  0  0  0
 36 19  1  1  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 30  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  6  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 33 36  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 41  1  0  0  0  0
 37 40  1  0  0  0  0
 42 43  1  0  0  0  0
M  END

HMDB0006698
     RDKit          3D
Tri-N-acetylchitotriose
 84 85  0  0  0  0  0  0  0  0999 V2000
   -5.3584    4.2438    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585    3.1011   -0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2673    3.0276   -1.6551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4018    2.0564   -0.7479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4059    0.9286   -1.6537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2611    1.0050   -2.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4879    1.9367   -2.4981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6381   -0.3740   -0.9766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6109   -1.4100   -1.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7430   -0.6856    0.1874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4190   -0.8760   -0.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5194   -0.1216    0.5974 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8295    0.6980   -0.2440 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118    0.1499   -0.8069 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0110   -1.0144   -1.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906   -1.5090   -2.2477 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3399   -0.2288    0.2338 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3313    0.7199    0.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5974    0.2599    0.1180 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4282    0.3882    1.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4585   -0.5393    1.0470 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3839   -0.5998    2.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9722    0.6458    2.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2793   -0.3299   -0.1763 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628   -1.4639   -0.3655 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3866   -0.2227   -1.4211 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0925    0.0756   -2.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3594    0.8463   -1.0509 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5511    1.2618   -2.1416 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894    2.5896   -2.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469    3.0185   -3.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    3.4114   -2.0493 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916   -0.2392    1.6275 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5206   -0.8114    2.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389   -0.9427    1.5081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1900   -1.0537    2.8272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834   -2.2976    3.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571   -2.3783    4.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501   -3.3635    2.8565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2069   -2.0589    0.7220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0025   -2.9641   -0.3102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6021   -2.0286    1.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6973   -1.0808    2.2706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0985    4.1009    0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6809    5.1728   -0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3783    4.3957    0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6490    2.1399   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3182    1.1151   -2.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0914    0.2305   -3.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7252   -0.3473   -0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5060   -1.5099   -2.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9156    0.0874    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1183    0.5272    1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568    0.9329   -1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5928   -0.6792   -2.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070   -1.8020   -1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774   -2.5130   -2.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7331   -1.2536    0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154   -0.8590   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9773   -1.5581    0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2061   -1.2964    1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8726   -0.9377    3.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9624    0.5752    2.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8634    0.5960   -0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9461   -1.2378   -0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8247   -1.1756   -1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036    1.0589   -2.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932    1.6913   -0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248    0.5804   -2.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3804    4.0624   -3.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3389    3.0153   -4.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8384    2.3796   -3.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4808    0.8226    1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150   -0.0853    2.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4367   -1.9573    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4611   -0.1872    3.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681   -2.3390    5.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6422   -1.4962    5.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5335   -3.3089    5.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5441   -2.3799    1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0115   -3.1331   -0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3947   -1.8930    0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7597   -3.0198    1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1835   -0.2851    1.9822 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  2  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 17 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 10 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 35 12  1  0
 28 19  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  0
  8 50  1  1
  9 51  1  0
 10 52  1  1
 12 53  1  1
 14 54  1  6
 15 55  1  0
 15 56  1  0
 16 57  1  0
 17 58  1  6
 19 59  1  6
 21 60  1  6
 22 61  1  0
 22 62  1  0
 23 63  1  0
 24 64  1  1
 25 65  1  0
 26 66  1  6
 27 67  1  0
 28 68  1  1
 29 69  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
 33 73  1  1
 34 74  1  0
 35 75  1  6
 36 76  1  0
 38 77  1  0
 38 78  1  0
 38 79  1  0
 40 80  1  1
 41 81  1  0
 42 82  1  0
 42 83  1  0
 43 84  1  0
M  END


  Mrv0541 02231220482D          

 43 44  0  0  1  0            999 V2000
   15.5905   -6.3622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7339   -5.9497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3049   -7.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4483   -4.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5905   -4.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1616   -8.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5905   -9.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7339   -7.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7339   -8.4246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8773   -3.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7096   -6.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4483   -3.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8773   -7.1871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7325   -7.1871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7845   -5.7739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3148   -5.1419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0194   -3.8871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1616   -7.1871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2201   -4.2234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3049   -5.9497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3049   -5.1246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0194   -4.7121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0194   -6.3622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7339   -5.1246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5905   -7.1871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8759   -7.5996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8759   -8.4246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5905   -8.8371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3049   -8.4246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0194   -7.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1628   -5.1246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0194   -8.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8773   -4.7121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1628   -5.9497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7339   -3.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6898   -4.8553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4469   -7.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8773   -6.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7339   -2.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4469   -8.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9720   -5.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0326   -4.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5629   -3.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20  1  1  1  0  0  0
 25  1  1  6  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  3 29  1  0  0  0  0
 24  4  1  6  0  0  0
 31  4  1  1  0  0  0
 21  5  1  6  0  0  0
 27  6  1  6  0  0  0
 28  7  1  1  0  0  0
  8 30  1  0  0  0  0
  9 32  1  0  0  0  0
 33 10  1  6  0  0  0
 34 11  1  1  0  0  0
 12 35  2  0  0  0  0
 13 38  1  0  0  0  0
 14 37  2  0  0  0  0
 15 41  2  0  0  0  0
 16 42  2  0  0  0  0
 22 17  1  1  0  0  0
 17 35  1  0  0  0  0
 26 18  1  1  0  0  0
 18 37  1  0  0  0  0
 36 19  1  1  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 30  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  6  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 33 36  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 41  1  0  0  0  0
 37 40  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054593

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H41N3O16/c1-8(32)25-11(4-28)17(36)21(12(35)5-29)42-24-16(27-10(3)34)20(39)22(14(7-31)41-24)43-23-15(26-9(2)33)19(38)18(37)13(6-30)40-23/h4,11-24,29-31,35-39H,5-7H2,1-3H3,(H,25,32)(H,26,33)(H,27,34)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-/m0/s1

> <INCHI_KEY>
LRDDKCYRFNJZBX-WHFMPQCRSA-N

> <FORMULA>
C24H41N3O16

> <MOLECULAR_WEIGHT>
627.5928

> <EXACT_MASS>
627.248682279

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
59.66616964100968

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,4S,5R)-4-{[(2S,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5,6-trihydroxy-1-oxohexan-2-yl]acetamide

> <ALOGPS_LOGP>
-2.43

> <JCHEM_LOGP>
-7.974137435333333

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.934219949639338

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.340471123487646

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5238579397205694

> <JCHEM_POLAR_SURFACE_AREA>
303.1299999999999

> <JCHEM_REFRACTIVITY>
135.47609999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.78e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3R,4S,5R)-4-{[(2S,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5,6-trihydroxy-1-oxohexan-2-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006698
     RDKit          3D
Tri-N-acetylchitotriose
 84 85  0  0  0  0  0  0  0  0999 V2000
   -5.3584    4.2438    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585    3.1011   -0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2673    3.0276   -1.6551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4018    2.0564   -0.7479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4059    0.9286   -1.6537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2611    1.0050   -2.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4879    1.9367   -2.4981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6381   -0.3740   -0.9766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6109   -1.4100   -1.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7430   -0.6856    0.1874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4190   -0.8760   -0.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5194   -0.1216    0.5974 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8295    0.6980   -0.2440 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118    0.1499   -0.8069 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0110   -1.0144   -1.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906   -1.5090   -2.2477 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3399   -0.2288    0.2338 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3313    0.7199    0.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5974    0.2599    0.1180 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4282    0.3882    1.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4585   -0.5393    1.0470 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3839   -0.5998    2.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9722    0.6458    2.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2793   -0.3299   -0.1763 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628   -1.4639   -0.3655 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3866   -0.2227   -1.4211 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0925    0.0756   -2.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3594    0.8463   -1.0509 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5511    1.2618   -2.1416 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894    2.5896   -2.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469    3.0185   -3.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    3.4114   -2.0493 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916   -0.2392    1.6275 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5206   -0.8114    2.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389   -0.9427    1.5081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1900   -1.0537    2.8272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834   -2.2976    3.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571   -2.3783    4.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501   -3.3635    2.8565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2069   -2.0589    0.7220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0025   -2.9641   -0.3102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6021   -2.0286    1.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6973   -1.0808    2.2706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0985    4.1009    0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6809    5.1728   -0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3783    4.3957    0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6490    2.1399   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3182    1.1151   -2.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0914    0.2305   -3.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7252   -0.3473   -0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5060   -1.5099   -2.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9156    0.0874    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1183    0.5272    1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568    0.9329   -1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5928   -0.6792   -2.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070   -1.8020   -1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774   -2.5130   -2.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7331   -1.2536    0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154   -0.8590   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9773   -1.5581    0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2061   -1.2964    1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8726   -0.9377    3.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9624    0.5752    2.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8634    0.5960   -0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9461   -1.2378   -0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8247   -1.1756   -1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036    1.0589   -2.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932    1.6913   -0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248    0.5804   -2.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3804    4.0624   -3.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3389    3.0153   -4.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8384    2.3796   -3.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4808    0.8226    1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150   -0.0853    2.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4367   -1.9573    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4611   -0.1872    3.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681   -2.3390    5.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6422   -1.4962    5.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5335   -3.3089    5.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5441   -2.3799    1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0115   -3.1331   -0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3947   -1.8930    0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7597   -3.0198    1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1835   -0.2851    1.9822 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  2  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 17 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 10 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 35 12  1  0
 28 19  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  0
  8 50  1  1
  9 51  1  0
 10 52  1  1
 12 53  1  1
 14 54  1  6
 15 55  1  0
 15 56  1  0
 16 57  1  0
 17 58  1  6
 19 59  1  6
 21 60  1  6
 22 61  1  0
 22 62  1  0
 23 63  1  0
 24 64  1  1
 25 65  1  0
 26 66  1  6
 27 67  1  0
 28 68  1  1
 29 69  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
 33 73  1  1
 34 74  1  0
 35 75  1  6
 36 76  1  0
 38 77  1  0
 38 78  1  0
 38 79  1  0
 40 80  1  1
 41 81  1  0
 42 82  1  0
 42 83  1  0
 43 84  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      29.102 -11.876   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      33.103 -11.106   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      30.436 -14.186   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      34.437  -8.796   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      29.102  -8.796   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      26.435 -16.496   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      29.102 -18.036   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      33.103 -14.186   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      33.103 -15.726   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      37.104  -7.256   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      34.925 -12.030   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      34.437  -7.256   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      37.104 -13.416   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      23.767 -13.416   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      40.664 -10.778   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      41.654  -9.598   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      31.770  -7.256   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      26.435 -13.416   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      39.611  -7.884   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      30.436 -11.106   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.436  -9.566   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      31.770  -8.796   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      31.770 -11.876   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      33.103  -9.566   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      29.102 -13.416   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      27.768 -14.186   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      27.768 -15.726   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.102 -16.496   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      30.436 -15.726   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      31.770 -13.416   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      35.771  -9.566   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      31.770 -16.496   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      37.104  -8.796   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      35.771 -11.106   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      33.103  -6.486   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      38.621  -9.063   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      25.101 -14.186   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      37.104 -11.876   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      33.103  -4.946   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      25.101 -15.726   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      39.148 -10.510   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      41.128  -8.151   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      42.117  -6.971   0.000  0.00  0.00           C+0
CONECT    1   20   25                                                       
CONECT    2   23   24                                                       
CONECT    3   25   29                                                       
CONECT    4   24   31                                                       
CONECT    5   21                                                            
CONECT    6   27                                                            
CONECT    7   28                                                            
CONECT    8   30                                                            
CONECT    9   32                                                            
CONECT   10   33                                                            
CONECT   11   34                                                            
CONECT   12   35                                                            
CONECT   13   38                                                            
CONECT   14   37                                                            
CONECT   15   41                                                            
CONECT   16   42                                                            
CONECT   17   22   35                                                       
CONECT   18   26   37                                                       
CONECT   19   36   42                                                       
CONECT   20    1   21   23                                                  
CONECT   21    5   20   22                                                  
CONECT   22   17   21   24                                                  
CONECT   23    2   20   30                                                  
CONECT   24    2    4   22                                                  
CONECT   25    1    3   26                                                  
CONECT   26   18   25   27                                                  
CONECT   27    6   26   28                                                  
CONECT   28    7   27   29                                                  
CONECT   29    3   28   32                                                  
CONECT   30    8   23                                                       
CONECT   31    4   33   34                                                  
CONECT   32    9   29                                                       
CONECT   33   10   31   36                                                  
CONECT   34   11   31   38                                                  
CONECT   35   12   17   39                                                  
CONECT   36   19   33   41                                                  
CONECT   37   14   18   40                                                  
CONECT   38   13   34                                                       
CONECT   39   35                                                            
CONECT   40   37                                                            
CONECT   41   15   36                                                       
CONECT   42   16   19   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

COMPND    HMDB0006698
HETATM    1  C1  UNL     1      -5.358   4.244   0.139  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.359   3.101  -0.776  1.00  0.00           C  
HETATM    3  O1  UNL     1      -6.267   3.028  -1.655  1.00  0.00           O  
HETATM    4  N1  UNL     1      -4.402   2.056  -0.748  1.00  0.00           N  
HETATM    5  C3  UNL     1      -4.406   0.929  -1.654  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.261   1.005  -2.558  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.488   1.937  -2.498  1.00  0.00           O  
HETATM    8  C5  UNL     1      -4.638  -0.374  -0.977  1.00  0.00           C  
HETATM    9  O3  UNL     1      -4.611  -1.410  -1.924  1.00  0.00           O  
HETATM   10  C6  UNL     1      -3.743  -0.686   0.187  1.00  0.00           C  
HETATM   11  O4  UNL     1      -2.419  -0.876  -0.114  1.00  0.00           O  
HETATM   12  C7  UNL     1      -1.519  -0.122   0.597  1.00  0.00           C  
HETATM   13  O5  UNL     1      -0.829   0.698  -0.244  1.00  0.00           O  
HETATM   14  C8  UNL     1       0.312   0.150  -0.807  1.00  0.00           C  
HETATM   15  C9  UNL     1      -0.011  -1.014  -1.726  1.00  0.00           C  
HETATM   16  O6  UNL     1       1.191  -1.509  -2.248  1.00  0.00           O  
HETATM   17  C10 UNL     1       1.340  -0.229   0.234  1.00  0.00           C  
HETATM   18  O7  UNL     1       2.331   0.720   0.278  1.00  0.00           O  
HETATM   19  C11 UNL     1       3.597   0.260   0.118  1.00  0.00           C  
HETATM   20  O8  UNL     1       4.428   0.388   1.228  1.00  0.00           O  
HETATM   21  C12 UNL     1       5.459  -0.539   1.047  1.00  0.00           C  
HETATM   22  C13 UNL     1       6.384  -0.600   2.240  1.00  0.00           C  
HETATM   23  O9  UNL     1       6.972   0.646   2.466  1.00  0.00           O  
HETATM   24  C14 UNL     1       6.279  -0.330  -0.176  1.00  0.00           C  
HETATM   25  O10 UNL     1       7.063  -1.464  -0.365  1.00  0.00           O  
HETATM   26  C15 UNL     1       5.387  -0.223  -1.421  1.00  0.00           C  
HETATM   27  O11 UNL     1       6.092   0.076  -2.551  1.00  0.00           O  
HETATM   28  C16 UNL     1       4.359   0.846  -1.051  1.00  0.00           C  
HETATM   29  N2  UNL     1       3.551   1.262  -2.142  1.00  0.00           N  
HETATM   30  C17 UNL     1       3.589   2.590  -2.610  1.00  0.00           C  
HETATM   31  C18 UNL     1       2.747   3.018  -3.745  1.00  0.00           C  
HETATM   32  O12 UNL     1       4.352   3.411  -2.049  1.00  0.00           O  
HETATM   33  C19 UNL     1       0.692  -0.239   1.627  1.00  0.00           C  
HETATM   34  O13 UNL     1       1.521  -0.811   2.559  1.00  0.00           O  
HETATM   35  C20 UNL     1      -0.639  -0.943   1.508  1.00  0.00           C  
HETATM   36  N3  UNL     1      -1.190  -1.054   2.827  1.00  0.00           N  
HETATM   37  C21 UNL     1      -1.383  -2.298   3.475  1.00  0.00           C  
HETATM   38  C22 UNL     1      -1.957  -2.378   4.838  1.00  0.00           C  
HETATM   39  O14 UNL     1      -1.050  -3.363   2.857  1.00  0.00           O  
HETATM   40  C23 UNL     1      -4.207  -2.059   0.722  1.00  0.00           C  
HETATM   41  O15 UNL     1      -4.002  -2.964  -0.310  1.00  0.00           O  
HETATM   42  C24 UNL     1      -5.602  -2.029   1.239  1.00  0.00           C  
HETATM   43  O16 UNL     1      -5.697  -1.081   2.271  1.00  0.00           O  
HETATM   44  H1  UNL     1      -6.098   4.101   0.977  1.00  0.00           H  
HETATM   45  H2  UNL     1      -5.681   5.173  -0.412  1.00  0.00           H  
HETATM   46  H3  UNL     1      -4.378   4.396   0.639  1.00  0.00           H  
HETATM   47  H4  UNL     1      -3.649   2.140  -0.002  1.00  0.00           H  
HETATM   48  H5  UNL     1      -5.318   1.115  -2.324  1.00  0.00           H  
HETATM   49  H6  UNL     1      -3.091   0.230  -3.289  1.00  0.00           H  
HETATM   50  H7  UNL     1      -5.725  -0.347  -0.633  1.00  0.00           H  
HETATM   51  H8  UNL     1      -5.506  -1.510  -2.372  1.00  0.00           H  
HETATM   52  H9  UNL     1      -3.916   0.087   0.965  1.00  0.00           H  
HETATM   53  H10 UNL     1      -2.118   0.527   1.295  1.00  0.00           H  
HETATM   54  H11 UNL     1       0.757   0.933  -1.453  1.00  0.00           H  
HETATM   55  H12 UNL     1      -0.593  -0.679  -2.611  1.00  0.00           H  
HETATM   56  H13 UNL     1      -0.607  -1.802  -1.248  1.00  0.00           H  
HETATM   57  H14 UNL     1       1.177  -2.513  -2.285  1.00  0.00           H  
HETATM   58  H15 UNL     1       1.733  -1.254   0.074  1.00  0.00           H  
HETATM   59  H16 UNL     1       3.515  -0.859  -0.035  1.00  0.00           H  
HETATM   60  H17 UNL     1       4.977  -1.558   0.970  1.00  0.00           H  
HETATM   61  H18 UNL     1       7.206  -1.296   1.967  1.00  0.00           H  
HETATM   62  H19 UNL     1       5.873  -0.938   3.161  1.00  0.00           H  
HETATM   63  H20 UNL     1       7.962   0.575   2.559  1.00  0.00           H  
HETATM   64  H21 UNL     1       6.863   0.596  -0.152  1.00  0.00           H  
HETATM   65  H22 UNL     1       7.946  -1.238  -0.743  1.00  0.00           H  
HETATM   66  H23 UNL     1       4.825  -1.176  -1.464  1.00  0.00           H  
HETATM   67  H24 UNL     1       6.304   1.059  -2.533  1.00  0.00           H  
HETATM   68  H25 UNL     1       4.993   1.691  -0.641  1.00  0.00           H  
HETATM   69  H26 UNL     1       2.925   0.580  -2.600  1.00  0.00           H  
HETATM   70  H27 UNL     1       2.380   4.062  -3.644  1.00  0.00           H  
HETATM   71  H28 UNL     1       3.339   3.015  -4.702  1.00  0.00           H  
HETATM   72  H29 UNL     1       1.838   2.380  -3.863  1.00  0.00           H  
HETATM   73  H30 UNL     1       0.481   0.823   1.940  1.00  0.00           H  
HETATM   74  H31 UNL     1       2.115  -0.085   2.925  1.00  0.00           H  
HETATM   75  H32 UNL     1      -0.437  -1.957   1.136  1.00  0.00           H  
HETATM   76  H33 UNL     1      -1.461  -0.187   3.334  1.00  0.00           H  
HETATM   77  H34 UNL     1      -1.168  -2.339   5.589  1.00  0.00           H  
HETATM   78  H35 UNL     1      -2.642  -1.496   5.003  1.00  0.00           H  
HETATM   79  H36 UNL     1      -2.534  -3.309   5.013  1.00  0.00           H  
HETATM   80  H37 UNL     1      -3.544  -2.380   1.553  1.00  0.00           H  
HETATM   81  H38 UNL     1      -3.011  -3.133  -0.348  1.00  0.00           H  
HETATM   82  H39 UNL     1      -6.395  -1.893   0.506  1.00  0.00           H  
HETATM   83  H40 UNL     1      -5.760  -3.020   1.759  1.00  0.00           H  
HETATM   84  H41 UNL     1      -6.184  -0.285   1.982  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3    3    4
CONECT    4    5   47
CONECT    5    6    8   48
CONECT    6    7    7   49
CONECT    8    9   10   50
CONECT    9   51
CONECT   10   11   40   52
CONECT   11   12
CONECT   12   13   35   53
CONECT   13   14
CONECT   14   15   17   54
CONECT   15   16   55   56
CONECT   16   57
CONECT   17   18   33   58
CONECT   18   19
CONECT   19   20   28   59
CONECT   20   21
CONECT   21   22   24   60
CONECT   22   23   61   62
CONECT   23   63
CONECT   24   25   26   64
CONECT   25   65
CONECT   26   27   28   66
CONECT   27   67
CONECT   28   29   68
CONECT   29   30   69
CONECT   30   31   32   32
CONECT   31   70   71   72
CONECT   33   34   35   73
CONECT   34   74
CONECT   35   36   75
CONECT   36   37   76
CONECT   37   38   39   39
CONECT   38   77   78   79
CONECT   40   41   42   80
CONECT   41   81
CONECT   42   43   82   83
CONECT   43   84
END

HMDB0006698
     RDKit          3D
Tri-N-acetylchitotriose
 84 85  0  0  0  0  0  0  0  0999 V2000
   -5.3584    4.2438    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585    3.1011   -0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2673    3.0276   -1.6551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4018    2.0564   -0.7479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4059    0.9286   -1.6537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2611    1.0050   -2.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4879    1.9367   -2.4981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6381   -0.3740   -0.9766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6109   -1.4100   -1.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7430   -0.6856    0.1874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4190   -0.8760   -0.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5194   -0.1216    0.5974 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8295    0.6980   -0.2440 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118    0.1499   -0.8069 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0110   -1.0144   -1.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906   -1.5090   -2.2477 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3399   -0.2288    0.2338 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3313    0.7199    0.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5974    0.2599    0.1180 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4282    0.3882    1.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4585   -0.5393    1.0470 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3839   -0.5998    2.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9722    0.6458    2.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2793   -0.3299   -0.1763 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628   -1.4639   -0.3655 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3866   -0.2227   -1.4211 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0925    0.0756   -2.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3594    0.8463   -1.0509 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5511    1.2618   -2.1416 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894    2.5896   -2.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469    3.0185   -3.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    3.4114   -2.0493 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916   -0.2392    1.6275 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5206   -0.8114    2.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389   -0.9427    1.5081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1900   -1.0537    2.8272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834   -2.2976    3.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571   -2.3783    4.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501   -3.3635    2.8565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2069   -2.0589    0.7220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0025   -2.9641   -0.3102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6021   -2.0286    1.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6973   -1.0808    2.2706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0985    4.1009    0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6809    5.1728   -0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3783    4.3957    0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6490    2.1399   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3182    1.1151   -2.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0914    0.2305   -3.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7252   -0.3473   -0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5060   -1.5099   -2.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9156    0.0874    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1183    0.5272    1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568    0.9329   -1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5928   -0.6792   -2.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070   -1.8020   -1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774   -2.5130   -2.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7331   -1.2536    0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154   -0.8590   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9773   -1.5581    0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2061   -1.2964    1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8726   -0.9377    3.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9624    0.5752    2.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8634    0.5960   -0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9461   -1.2378   -0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8247   -1.1756   -1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036    1.0589   -2.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932    1.6913   -0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248    0.5804   -2.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3804    4.0624   -3.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3389    3.0153   -4.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8384    2.3796   -3.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4808    0.8226    1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150   -0.0853    2.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4367   -1.9573    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4611   -0.1872    3.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681   -2.3390    5.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6422   -1.4962    5.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5335   -3.3089    5.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5441   -2.3799    1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0115   -3.1331   -0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3947   -1.8930    0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7597   -3.0198    1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1835   -0.2851    1.9822 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  2  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 17 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 10 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 35 12  1  0
 28 19  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  0
  8 50  1  1
  9 51  1  0
 10 52  1  1
 12 53  1  1
 14 54  1  6
 15 55  1  0
 15 56  1  0
 16 57  1  0
 17 58  1  6
 19 59  1  6
 21 60  1  6
 22 61  1  0
 22 62  1  0
 23 63  1  0
 24 64  1  1
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 26 66  1  6
 27 67  1  0
 28 68  1  1
 29 69  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
 33 73  1  1
 34 74  1  0
 35 75  1  6
 36 76  1  0
 38 77  1  0
 38 78  1  0
 38 79  1  0
 40 80  1  1
 41 81  1  0
 42 82  1  0
 42 83  1  0
 43 84  1  0
M  END

Synonyms

Value	Source
(g1CNAC)3	HMDB
N,N',n''-triacetyl chitotriose	HMDB
N,N',n''-triacetylchitintriose	HMDB
N,N',n''-triacetylchitotriose	HMDB
N-Acetylchitotriose	HMDB
Tri(N-acetyl-D-glucosamine)	HMDB
Tris(N-acetylglucosamine)	HMDB
TriGlcNAc	MeSH, HMDB
Tri-glcnac	MeSH, HMDB
O-2-acetamido-2-Deoxy-beta-D-glucopyranosyl-(1-4)-O-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1-4)-2-acetamido-2-deoxy-D-glucopyranose	MeSH, HMDB
N,N',n''- triacetyl chitotriose	MeSH, HMDB
N-[(2R,3R,4S,5R)-4-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5,6-trihydroxy-1-oxohexan-2-yl]ethanimidate	Generator, HMDB

Molecular Formula

C₂₄H₄₁N₃O₁₆

Average Mass

627.5928

Monoisotopic Mass

627.248682279

IUPAC Name

N-[(2R,3R,4S,5R)-4-{[(2S,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5,6-trihydroxy-1-oxohexan-2-yl]acetamide

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C24H41N3O16/c1-8(32)25-11(4-28)17(36)21(12(35)5-29)42-24-16(27-10(3)34)20(39)22(14(7-31)41-24)43-23-15(26-9(2)33)19(38)18(37)13(6-30)40-23/h4,11-24,29-31,35-39H,5-7H2,1-3H3,(H,25,32)(H,26,33)(H,27,34)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-/m0/s1

InChI Key

LRDDKCYRFNJZBX-WHFMPQCRSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

N-acyl-alpha-hexosamines

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	57.8 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-8	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	11.34	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	303.13 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	135.48 m³·mol⁻¹	ChemAxon
Polarizability	59.67 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

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0006698

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB024030

KNApSAcK ID

Not Available

Chemspider ID

110328

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

123774

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Prieels JP, Dolmans M, Schindler M, Sharon N: The binding of glycoconjugates to human-milk D-galactosyltransferase. Eur J Biochem. 1976 Jul 15;66(3):579-82. doi: 10.1111/j.1432-1033.1976.tb10584.x. [PubMed:821753 ]
Silano M, De Vincenzi M: Bioactive antinutritional peptides derived from cereal prolamins: a review. Nahrung. 1999 Jun;43(3):175-84. doi: 10.1002/(SICI)1521-3803(19990601)43:3<175::AID-FOOD175>3.0.CO;2-Z. [PubMed:10399351 ]

Showing metabocard for N,N',N''-triacetylchitotriose (MMDBc0054593)

MOL for #<Metabolite:0x00007f121c026040>

3D MOL for #<Metabolite:0x00007f121c026040>

3D SDF for #<Metabolite:0x00007f121c026040>

3D-SDF for #<Metabolite:0x00007f121c026040>

PDB for #<Metabolite:0x00007f121c026040>

3D PDB for #<Metabolite:0x00007f121c026040>

SMILES for #<Metabolite:0x00007f121c026040>

INCHI for #<Metabolite:0x00007f121c026040>

Structure for #<Metabolite:0x00007f121c026040>

3D Structure for #<Metabolite:0x00007f121c026040>