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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:58:41 UTC

Update Date

2022-03-07 02:56:35 UTC

HMDB ID

HMDB0040436

Secondary Accession Numbers

HMDB40436

Metabolite Identification

Common Name

endo-1,4-beta-Xylanase

Description

endo-1,4-beta-Xylanase belongs to the class of organic compounds known as phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine. Based on a literature review very few articles have been published on endo-1,4-beta-Xylanase.

Structure

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


  Mrv0541 02241221052D          

 40 42  0  0  0  0            999 V2000
    5.4279   -2.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8335   -2.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316   -3.4982    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2298   -4.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6353   -4.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2308   -3.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587   -3.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2858   -2.7055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4850   -2.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2562   -3.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4553   -3.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2265   -4.6871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1167   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121   -2.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130   -2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418   -1.5166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9175   -3.4982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896   -2.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904   -3.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8625   -2.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6633   -2.7055    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.4652   -3.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0596   -4.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8615   -1.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2670   -1.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4642   -2.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0362   -2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8370   -2.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4091   -1.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1803   -1.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3794   -0.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8074   -1.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8325   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4045   -3.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2053   -3.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7774   -4.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5486   -5.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7477   -5.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1757   -4.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
  3 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
M  CHG  2   3   1  22   1
M  END

HMDB0040436
     RDKit          3D
endo-1,4-beta-Xylanase
 90 92  0  0  0  0  0  0  0  0999 V2000
   -7.2508   -0.1704   -2.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6315    0.9031   -1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0851    0.5413   -0.0126 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.2718    1.6442    0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7095    2.5301   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3711   -0.6953   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5125   -1.0794    1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9366   -2.4619    0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863   -2.4430   -0.3517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7784   -1.8805   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025   -0.6434   -0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1029   -0.1432   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1530    1.0610   -0.9927 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0010   -0.9880   -0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763   -0.6267   -0.3029 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236   -0.6434    1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5126   -0.5398    0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744    0.6774    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5400    0.7111    0.3109 N   0  0  0  0  0  4  0  0  0  0  0  0
    7.0422    1.1828    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2257    2.2779    2.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9672    1.6525   -0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2858    1.5059   -2.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0119   -0.6260    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4642   -0.7929   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4449   -0.7700   -1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1840   -1.1572   -0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5953   -1.3705    0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2235   -1.1790    1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7083   -2.2652   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6369   -2.7644   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9248   -3.9693    0.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1757    1.5998    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5018    1.5902    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1774    0.4132   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4884   -0.7799   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1824   -0.7471    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8155   -0.2218   -3.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1991   -1.1938   -1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9281    2.3188    1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4732    1.3309    1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1068    3.3204   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4666    3.1174   -1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0219    2.0862   -1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6683   -0.6772   -1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0215   -1.5744   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7225   -3.2470    0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4725   -2.8786   -1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3098    0.0527   -0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5828    0.1508    1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8595   -1.4591    0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861   -0.6703    1.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6229    1.6176    0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8106    0.6153   -0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0707    1.5981    1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1604    0.3513    2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7716    2.6656    3.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2383    1.9041    2.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6551   -1.6978    0.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
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 12 14  1  0
 14 15  1  0
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 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
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 19 22  1  0
 22 23  1  0
 19 24  1  0
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 40 35  1  0
 30 25  1  0
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 11 58  1  0
 15 59  1  0
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 31 83  1  0
 34 84  1  0
 34 85  1  0
 36 86  1  0
 37 87  1  0
 38 88  1  0
 39 89  1  0
 40 90  1  0
M  CHG  2   3   1  19   1
M  END


  Mrv0541 02241221052D          

 40 42  0  0  0  0            999 V2000
    5.4279   -2.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8335   -2.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316   -3.4982    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    1.4850   -2.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4553   -3.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2265   -4.6871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1167   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9175   -3.4982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896   -2.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904   -3.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8625   -2.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6633   -2.7055    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.4652   -3.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0596   -4.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8615   -1.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2670   -1.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4642   -2.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0362   -2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8370   -2.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4091   -1.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1803   -1.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3794   -0.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8074   -1.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8325   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4045   -3.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2053   -3.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7774   -4.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5486   -5.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7477   -5.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1757   -4.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
  3 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
M  CHG  2   3   1  22   1
M  END
> <DATABASE_ID>
HMDB0040436

> <DATABASE_NAME>
hmdb

> <SMILES>
CC[N+](CC)(CCCNC1=CC(=O)C(NCCC[N+](CC)(CC)CC2=CC=CC=C2)=CC1=O)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H48N4O2/c1-5-37(6-2,27-29-17-11-9-12-18-29)23-15-21-35-31-25-34(40)32(26-33(31)39)36-22-16-24-38(7-3,8-4)28-30-19-13-10-14-20-30/h9-14,17-20,25-26H,5-8,15-16,21-24,27-28H2,1-4H3/p+2

> <INCHI_KEY>
YERABYSOHUZTPQ-UHFFFAOYSA-P

> <FORMULA>
C34H50N4O2

> <MOLECULAR_WEIGHT>
546.7864

> <EXACT_MASS>
546.393376864

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
63.39814585504082

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzyl({3-[(4-{[3-(benzyldiethylazaniumyl)propyl]amino}-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]propyl})diethylazanium

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
-3.7136892429434916

> <ALOGPS_LOGS>
-7.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
18.977885320833405

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.37582532950544

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1551086194695367

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
193.64359999999985

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl({3-[(4-{[3-(benzyldiethylammonio)propyl]amino}-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]propyl})diethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040436
     RDKit          3D
endo-1,4-beta-Xylanase
 90 92  0  0  0  0  0  0  0  0999 V2000
   -7.2508   -0.1704   -2.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6315    0.9031   -1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0851    0.5413   -0.0126 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.2718    1.6442    0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7095    2.5301   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3711   -0.6953   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5125   -1.0794    1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9366   -2.4619    0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863   -2.4430   -0.3517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7784   -1.8805   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025   -0.6434   -0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1029   -0.1432   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1530    1.0610   -0.9927 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0010   -0.9880   -0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763   -0.6267   -0.3029 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236   -0.6434    1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5126   -0.5398    0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744    0.6774    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5400    0.7111    0.3109 N   0  0  0  0  0  4  0  0  0  0  0  0
    7.0422    1.1828    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2257    2.2779    2.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9672    1.6525   -0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2858    1.5059   -2.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0119   -0.6260    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4642   -0.7929   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0809   -0.5937   -1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4449   -0.7700   -1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1840   -1.1572   -0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5953   -1.3705    0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2235   -1.1790    1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7083   -2.2652   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6369   -2.7644   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9248   -3.9693    0.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1096    0.3311    1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4907    0.4121    0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1757    1.5998    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5018    1.5902    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1774    0.4132   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4884   -0.7799   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1824   -0.7471    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8155   -0.2218   -3.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1991   -1.1938   -1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3244    0.1338   -2.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7433    1.2759   -1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2798    1.8176   -1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9281    2.3188    1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4732    1.3309    1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1068    3.3204   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4666    3.1174   -1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0219    2.0862   -1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6683   -0.6772   -1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0215   -1.5744   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6176   -0.4333    1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1102   -1.1615    1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2915   -2.7280    1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7225   -3.2470    0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4725   -2.8786   -1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3098    0.0527   -0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326   -0.3615   -1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7804   -1.6044    1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828    0.1508    1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8595   -1.4591    0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861   -0.6703    1.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6229    1.6176    0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8106    0.6153   -0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0707    1.5981    1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1604    0.3513    2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7716    2.6656    3.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2383    1.9041    2.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0704    3.1394    1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6770    2.6792   -0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0606    1.6922   -0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9749    1.9584   -2.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3561    2.0943   -2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1271    0.4558   -2.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6457   -1.1967    1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4664   -1.0854   -0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4919   -0.2916   -2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9020   -0.6002   -2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2602   -1.3051   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1897   -1.6847    1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8026   -1.3597    2.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239   -2.9131    0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9546   -0.6583    1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9953    1.0751    1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7274    2.5627    0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0781    2.5189   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2265    0.4446   -0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0426   -1.6764   -0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6551   -1.6978    0.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 14 31  2  0
 31 32  1  0
 32 33  2  0
  3 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 32 10  1  0
 40 35  1  0
 30 25  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  0
 11 58  1  0
 15 59  1  0
 16 60  1  0
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 21 70  1  0
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 24 77  1  0
 26 78  1  0
 27 79  1  0
 28 80  1  0
 29 81  1  0
 30 82  1  0
 31 83  1  0
 34 84  1  0
 34 85  1  0
 36 86  1  0
 37 87  1  0
 38 88  1  0
 39 89  1  0
 40 90  1  0
M  CHG  2   3   1  19   1
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      10.132  -3.967   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.023  -5.035   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       9.392  -6.530   0.000  0.00  0.00           N+1
HETATM    4  C   UNK     0       9.762  -8.025   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.653  -9.093   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.897  -6.900   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.830  -5.790   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.267  -5.050   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.772  -5.420   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.345  -6.900   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.850  -7.270   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.423  -8.749   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.218  -6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.209  -4.680   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.704  -4.311   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.131  -2.831   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      -1.713  -6.530   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -2.781  -5.420   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.275  -5.790   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.343  -4.680   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -6.838  -5.050   0.000  0.00  0.00           N+1
HETATM   23  C   UNK     0      -6.468  -6.545   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.578  -7.613   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.208  -3.555   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.098  -2.488   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.333  -5.420   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.401  -4.311   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.896  -4.680   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -11.964  -3.571   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -11.537  -2.091   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -10.042  -1.721   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.974  -2.831   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.887  -6.160   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.955  -7.270   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.450  -6.900   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.518  -8.009   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.091  -9.489   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.596  -9.859   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.528  -8.749   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6   34                                             
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   10   17                                                  
CONECT   17   16                                                            
CONECT   18   14   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   25   27                                             
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26                                                       
CONECT   26   25                                                            
CONECT   27   22   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34    3   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

COMPND    HMDB0040436
HETATM    1  C1  UNL     1      -7.251  -0.170  -2.085  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.631   0.903  -1.291  1.00  0.00           C  
HETATM    3  N1  UNL     1      -6.085   0.541  -0.013  1.00  0.00           N1+
HETATM    4  C3  UNL     1      -5.272   1.644   0.494  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.709   2.530  -0.563  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.371  -0.695  -0.126  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.513  -1.079   1.058  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.937  -2.462   0.799  1.00  0.00           C  
HETATM    9  N2  UNL     1      -3.086  -2.443  -0.352  1.00  0.00           N  
HETATM   10  C8  UNL     1      -1.778  -1.881  -0.372  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.503  -0.643  -0.686  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.103  -0.143  -0.682  1.00  0.00           C  
HETATM   13  O1  UNL     1       0.153   1.061  -0.993  1.00  0.00           O  
HETATM   14  C11 UNL     1       1.001  -0.988  -0.334  1.00  0.00           C  
HETATM   15  N3  UNL     1       2.376  -0.627  -0.303  1.00  0.00           N  
HETATM   16  C12 UNL     1       3.024  -0.643   1.003  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.513  -0.540   0.946  1.00  0.00           C  
HETATM   18  C14 UNL     1       5.074   0.677   0.314  1.00  0.00           C  
HETATM   19  N4  UNL     1       6.540   0.711   0.311  1.00  0.00           N1+
HETATM   20  C15 UNL     1       7.042   1.183   1.593  1.00  0.00           C  
HETATM   21  C16 UNL     1       6.226   2.278   2.199  1.00  0.00           C  
HETATM   22  C17 UNL     1       6.967   1.653  -0.690  1.00  0.00           C  
HETATM   23  C18 UNL     1       6.286   1.506  -2.017  1.00  0.00           C  
HETATM   24  C19 UNL     1       7.012  -0.626   0.124  1.00  0.00           C  
HETATM   25  C20 UNL     1       8.464  -0.793  -0.013  1.00  0.00           C  
HETATM   26  C21 UNL     1       9.081  -0.594  -1.213  1.00  0.00           C  
HETATM   27  C22 UNL     1      10.445  -0.770  -1.372  1.00  0.00           C  
HETATM   28  C23 UNL     1      11.184  -1.157  -0.277  1.00  0.00           C  
HETATM   29  C24 UNL     1      10.595  -1.371   0.962  1.00  0.00           C  
HETATM   30  C25 UNL     1       9.224  -1.179   1.065  1.00  0.00           C  
HETATM   31  C26 UNL     1       0.708  -2.265  -0.009  1.00  0.00           C  
HETATM   32  C27 UNL     1      -0.637  -2.764  -0.008  1.00  0.00           C  
HETATM   33  O2  UNL     1      -0.925  -3.969   0.298  1.00  0.00           O  
HETATM   34  C28 UNL     1      -7.110   0.331   1.013  1.00  0.00           C  
HETATM   35  C29 UNL     1      -8.491   0.412   0.576  1.00  0.00           C  
HETATM   36  C30 UNL     1      -9.176   1.600   0.463  1.00  0.00           C  
HETATM   37  C31 UNL     1     -10.502   1.590   0.075  1.00  0.00           C  
HETATM   38  C32 UNL     1     -11.177   0.413  -0.209  1.00  0.00           C  
HETATM   39  C33 UNL     1     -10.488  -0.780  -0.097  1.00  0.00           C  
HETATM   40  C34 UNL     1      -9.182  -0.747   0.287  1.00  0.00           C  
HETATM   41  H1  UNL     1      -6.815  -0.222  -3.143  1.00  0.00           H  
HETATM   42  H2  UNL     1      -7.199  -1.194  -1.731  1.00  0.00           H  
HETATM   43  H3  UNL     1      -8.324   0.134  -2.322  1.00  0.00           H  
HETATM   44  H4  UNL     1      -5.743   1.276  -1.892  1.00  0.00           H  
HETATM   45  H5  UNL     1      -7.280   1.818  -1.202  1.00  0.00           H  
HETATM   46  H6  UNL     1      -5.928   2.319   1.135  1.00  0.00           H  
HETATM   47  H7  UNL     1      -4.473   1.331   1.178  1.00  0.00           H  
HETATM   48  H8  UNL     1      -4.107   3.320  -0.017  1.00  0.00           H  
HETATM   49  H9  UNL     1      -5.467   3.117  -1.124  1.00  0.00           H  
HETATM   50  H10 UNL     1      -4.022   2.086  -1.274  1.00  0.00           H  
HETATM   51  H11 UNL     1      -4.668  -0.677  -1.013  1.00  0.00           H  
HETATM   52  H12 UNL     1      -6.021  -1.574  -0.299  1.00  0.00           H  
HETATM   53  H13 UNL     1      -3.618  -0.433   1.188  1.00  0.00           H  
HETATM   54  H14 UNL     1      -5.110  -1.161   1.974  1.00  0.00           H  
HETATM   55  H15 UNL     1      -3.292  -2.728   1.693  1.00  0.00           H  
HETATM   56  H16 UNL     1      -4.722  -3.247   0.747  1.00  0.00           H  
HETATM   57  H17 UNL     1      -3.472  -2.879  -1.238  1.00  0.00           H  
HETATM   58  H18 UNL     1      -2.310   0.053  -0.965  1.00  0.00           H  
HETATM   59  H19 UNL     1       2.933  -0.362  -1.121  1.00  0.00           H  
HETATM   60  H20 UNL     1       2.780  -1.604   1.497  1.00  0.00           H  
HETATM   61  H21 UNL     1       2.583   0.151   1.669  1.00  0.00           H  
HETATM   62  H22 UNL     1       4.860  -1.459   0.376  1.00  0.00           H  
HETATM   63  H23 UNL     1       4.886  -0.670   1.983  1.00  0.00           H  
HETATM   64  H24 UNL     1       4.623   1.618   0.651  1.00  0.00           H  
HETATM   65  H25 UNL     1       4.811   0.615  -0.784  1.00  0.00           H  
HETATM   66  H26 UNL     1       8.071   1.598   1.394  1.00  0.00           H  
HETATM   67  H27 UNL     1       7.160   0.351   2.324  1.00  0.00           H  
HETATM   68  H28 UNL     1       6.772   2.666   3.113  1.00  0.00           H  
HETATM   69  H29 UNL     1       5.238   1.904   2.562  1.00  0.00           H  
HETATM   70  H30 UNL     1       6.070   3.139   1.553  1.00  0.00           H  
HETATM   71  H31 UNL     1       6.677   2.679  -0.316  1.00  0.00           H  
HETATM   72  H32 UNL     1       8.061   1.692  -0.819  1.00  0.00           H  
HETATM   73  H33 UNL     1       6.975   1.958  -2.787  1.00  0.00           H  
HETATM   74  H34 UNL     1       5.356   2.094  -2.090  1.00  0.00           H  
HETATM   75  H35 UNL     1       6.127   0.456  -2.333  1.00  0.00           H  
HETATM   76  H36 UNL     1       6.646  -1.197   1.043  1.00  0.00           H  
HETATM   77  H37 UNL     1       6.466  -1.085  -0.735  1.00  0.00           H  
HETATM   78  H38 UNL     1       8.492  -0.292  -2.087  1.00  0.00           H  
HETATM   79  H39 UNL     1      10.902  -0.600  -2.347  1.00  0.00           H  
HETATM   80  H40 UNL     1      12.260  -1.305  -0.378  1.00  0.00           H  
HETATM   81  H41 UNL     1      11.190  -1.685   1.833  1.00  0.00           H  
HETATM   82  H42 UNL     1       8.803  -1.360   2.056  1.00  0.00           H  
HETATM   83  H43 UNL     1       1.524  -2.913   0.255  1.00  0.00           H  
HETATM   84  H44 UNL     1      -6.955  -0.658   1.547  1.00  0.00           H  
HETATM   85  H45 UNL     1      -6.995   1.075   1.854  1.00  0.00           H  
HETATM   86  H46 UNL     1      -8.727   2.563   0.665  1.00  0.00           H  
HETATM   87  H47 UNL     1     -11.078   2.519  -0.024  1.00  0.00           H  
HETATM   88  H48 UNL     1     -12.227   0.445  -0.509  1.00  0.00           H  
HETATM   89  H49 UNL     1     -11.043  -1.676  -0.324  1.00  0.00           H  
HETATM   90  H50 UNL     1      -8.655  -1.698   0.369  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3   44   45
CONECT    3    4    6   34
CONECT    4    5   46   47
CONECT    5   48   49   50
CONECT    6    7   51   52
CONECT    7    8   53   54
CONECT    8    9   55   56
CONECT    9   10   57
CONECT   10   11   11   32
CONECT   11   12   58
CONECT   12   13   13   14
CONECT   14   15   31   31
CONECT   15   16   59
CONECT   16   17   60   61
CONECT   17   18   62   63
CONECT   18   19   64   65
CONECT   19   20   22   24
CONECT   20   21   66   67
CONECT   21   68   69   70
CONECT   22   23   71   72
CONECT   23   73   74   75
CONECT   24   25   76   77
CONECT   25   26   26   30
CONECT   26   27   78
CONECT   27   28   28   79
CONECT   28   29   80
CONECT   29   30   30   81
CONECT   30   82
CONECT   31   32   83
CONECT   32   33   33
CONECT   34   35   84   85
CONECT   35   36   36   40
CONECT   36   37   86
CONECT   37   38   38   87
CONECT   38   39   88
CONECT   39   40   40   89
CONECT   40   90
END

HMDB0040436
     RDKit          3D
endo-1,4-beta-Xylanase
 90 92  0  0  0  0  0  0  0  0999 V2000
   -7.2508   -0.1704   -2.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6315    0.9031   -1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0851    0.5413   -0.0126 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.2718    1.6442    0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7095    2.5301   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3711   -0.6953   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5125   -1.0794    1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9366   -2.4619    0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863   -2.4430   -0.3517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7784   -1.8805   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025   -0.6434   -0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1029   -0.1432   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1530    1.0610   -0.9927 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0010   -0.9880   -0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763   -0.6267   -0.3029 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236   -0.6434    1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5126   -0.5398    0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744    0.6774    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5400    0.7111    0.3109 N   0  0  0  0  0  4  0  0  0  0  0  0
    7.0422    1.1828    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2257    2.2779    2.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9672    1.6525   -0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2858    1.5059   -2.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0119   -0.6260    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4642   -0.7929   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0809   -0.5937   -1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4449   -0.7700   -1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1840   -1.1572   -0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5953   -1.3705    0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2235   -1.1790    1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7083   -2.2652   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6369   -2.7644   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9248   -3.9693    0.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1096    0.3311    1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4907    0.4121    0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1757    1.5998    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5018    1.5902    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1774    0.4132   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4884   -0.7799   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1824   -0.7471    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8155   -0.2218   -3.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1991   -1.1938   -1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3244    0.1338   -2.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7433    1.2759   -1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2798    1.8176   -1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9281    2.3188    1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4732    1.3309    1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1068    3.3204   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4666    3.1174   -1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0219    2.0862   -1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6683   -0.6772   -1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0215   -1.5744   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6176   -0.4333    1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1102   -1.1615    1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2915   -2.7280    1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7225   -3.2470    0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4725   -2.8786   -1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3098    0.0527   -0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326   -0.3615   -1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7804   -1.6044    1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828    0.1508    1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8595   -1.4591    0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861   -0.6703    1.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6229    1.6176    0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8106    0.6153   -0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0707    1.5981    1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1604    0.3513    2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7716    2.6656    3.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2383    1.9041    2.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0704    3.1394    1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6770    2.6792   -0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0606    1.6922   -0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9749    1.9584   -2.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3561    2.0943   -2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1271    0.4558   -2.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6457   -1.1967    1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4664   -1.0854   -0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4919   -0.2916   -2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9020   -0.6002   -2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2602   -1.3051   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1897   -1.6847    1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8026   -1.3597    2.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239   -2.9131    0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9546   -0.6583    1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9953    1.0751    1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7274    2.5627    0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0781    2.5189   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2265    0.4446   -0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0426   -1.6764   -0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6551   -1.6978    0.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 14 31  2  0
 31 32  1  0
 32 33  2  0
  3 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 32 10  1  0
 40 35  1  0
 30 25  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  0
 11 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  0
 18 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 21 70  1  0
 22 71  1  0
 22 72  1  0
 23 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  0
 24 77  1  0
 26 78  1  0
 27 79  1  0
 28 80  1  0
 29 81  1  0
 30 82  1  0
 31 83  1  0
 34 84  1  0
 34 85  1  0
 36 86  1  0
 37 87  1  0
 38 88  1  0
 39 89  1  0
 40 90  1  0
M  CHG  2   3   1  19   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
endo-1,4-b-Xylanase	Generator
endo-1,4-Β-xylanase	Generator
1,4-b-D-Xylan xylanohydrolase	HMDB
311-09-1 (Di-chloride)	HMDB
Benzoquinonium	HMDB
E.C. 3.2.1.8	HMDB
Endoxylanase	HMDB
Pentosanase	HMDB
Xylanase	HMDB
(2,5-Benzoquinonylenebisiminotrimethylene)bis(benzyldiethylammonium)	MeSH
Mytolon chloride	MeSH
Benzoquinonium dichloride	MeSH

Chemical Formula

C₃₄H₅₀N₄O₂

Average Molecular Weight

546.7864

Monoisotopic Molecular Weight

546.393376864

IUPAC Name

benzyl({3-[(4-{[3-(benzyldiethylazaniumyl)propyl]amino}-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]propyl})diethylazanium

Traditional Name

benzyl({3-[(4-{[3-(benzyldiethylammonio)propyl]amino}-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]propyl})diethylazanium

CAS Registry Number

9025-57-4

SMILES

CC[N+](CC)(CCCNC1=CC(=O)C(NCCC[N+](CC)(CC)CC2=CC=CC=C2)=CC1=O)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C34H48N4O2/c1-5-37(6-2,27-29-17-11-9-12-18-29)23-15-21-35-31-25-34(40)32(26-33(31)39)36-22-16-24-38(7-3,8-4)28-30-19-13-10-14-20-30/h9-14,17-20,25-26H,5-8,15-16,21-24,27-28H2,1-4H3/p+2

InChI Key

YERABYSOHUZTPQ-UHFFFAOYSA-P

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylmethylamines

Direct Parent

Phenylmethylamines

Alternative Parents

Substituents

Benzylamine
P-benzoquinone
Phenylmethylamine
Quinone
Aralkylamine
Tetraalkylammonium salt
Vinylogous amide
Quaternary ammonium salt
Ketone
Cyclic ketone
Secondary aliphatic amine
Enamine
Secondary amine
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic salt
Amine
Carbonyl group
Organic cation
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040436)
Cell membrane (HMDB: HMDB0040436)

Source

Exogenous

Exogenous (HMDB: HMDB0040436)

Food

Food (HMDB: HMDB0040436)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040436)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.3e-05 g/L	ALOGPS
logP	3.06	ALOGPS
logP	-3.7	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Acidic)	18.38	ChemAxon
pKa (Strongest Basic)	-0.16	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.2 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	193.64 m³·mol⁻¹	ChemAxon
Polarizability	63.4 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	226.404	31661259
DarkChem	[M-H]-	219.335	31661259
DeepCCS	[M+H]+	220.115	30932474
DeepCCS	[M-H]-	217.72	30932474
DeepCCS	[M-2H]-	250.603	30932474
DeepCCS	[M+Na]+	226.498	30932474
AllCCS	[M+H]+	239.1	32859911
AllCCS	[M+H-H2O]+	238.0	32859911
AllCCS	[M+NH4]+	240.1	32859911
AllCCS	[M+Na]+	240.4	32859911
AllCCS	[M-H]-	224.7	32859911
AllCCS	[M+Na-2H]-	225.9	32859911
AllCCS	[M+HCOO]-	227.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	3.9 minutes	32390414
Predicted by Siyang on May 30, 2022	13.6246 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.52 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1618.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	151.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	244.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	160.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	102.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	659.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	478.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	629.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1122.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	593.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1788.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	378.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	418.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	220.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	179.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
endo-1,4-beta-Xylanase	CC[N+](CC)(CCCNC1=CC(=O)C(NCCC[N+](CC)(CC)CC2=CC=CC=C2)=CC1=O)CC1=CC=CC=C1	5811.7	Standard polar	33892256
endo-1,4-beta-Xylanase	CC[N+](CC)(CCCNC1=CC(=O)C(NCCC[N+](CC)(CC)CC2=CC=CC=C2)=CC1=O)CC1=CC=CC=C1	2786.5	Standard non polar	33892256
endo-1,4-beta-Xylanase	CC[N+](CC)(CCCNC1=CC(=O)C(NCCC[N+](CC)(CC)CC2=CC=CC=C2)=CC1=O)CC1=CC=CC=C1	4507.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
endo-1,4-beta-Xylanase,1TMS,isomer #1	CC[N+](CC)(CCCNC1=CC(=O)C(N(CCC[N+](CC)(CC)CC2=CC=CC=C2)[Si](C)(C)C)=CC1=O)CC1=CC=CC=C1	4750.4	Semi standard non polar	33892256
endo-1,4-beta-Xylanase,1TMS,isomer #1	CC[N+](CC)(CCCNC1=CC(=O)C(N(CCC[N+](CC)(CC)CC2=CC=CC=C2)[Si](C)(C)C)=CC1=O)CC1=CC=CC=C1	4374.4	Standard non polar	33892256
endo-1,4-beta-Xylanase,2TMS,isomer #1	CC[N+](CC)(CCCN(C1=CC(=O)C(N(CCC[N+](CC)(CC)CC2=CC=CC=C2)[Si](C)(C)C)=CC1=O)[Si](C)(C)C)CC1=CC=CC=C1	4523.3	Semi standard non polar	33892256
endo-1,4-beta-Xylanase,2TMS,isomer #1	CC[N+](CC)(CCCN(C1=CC(=O)C(N(CCC[N+](CC)(CC)CC2=CC=CC=C2)[Si](C)(C)C)=CC1=O)[Si](C)(C)C)CC1=CC=CC=C1	4138.1	Standard non polar	33892256
endo-1,4-beta-Xylanase,1TBDMS,isomer #1	CC[N+](CC)(CCCNC1=CC(=O)C(N(CCC[N+](CC)(CC)CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=CC1=O)CC1=CC=CC=C1	4994.2	Semi standard non polar	33892256
endo-1,4-beta-Xylanase,1TBDMS,isomer #1	CC[N+](CC)(CCCNC1=CC(=O)C(N(CCC[N+](CC)(CC)CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=CC1=O)CC1=CC=CC=C1	4537.4	Standard non polar	33892256
endo-1,4-beta-Xylanase,2TBDMS,isomer #1	CC[N+](CC)(CCCN(C1=CC(=O)C(N(CCC[N+](CC)(CC)CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=CC1=O)[Si](C)(C)C(C)(C)C)CC1=CC=CC=C1	4923.0	Semi standard non polar	33892256
endo-1,4-beta-Xylanase,2TBDMS,isomer #1	CC[N+](CC)(CCCN(C1=CC(=O)C(N(CCC[N+](CC)(CC)CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=CC1=O)[Si](C)(C)C(C)(C)C)CC1=CC=CC=C1	4408.9	Standard non polar	33892256

Spectra

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020176

KNApSAcK ID

Not Available

Chemspider ID

9025

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9394

PDB ID

Not Available

ChEBI ID

173301

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1678941

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for endo-1,4-beta-Xylanase (HMDB0040436)

MOL for HMDB0040436 (endo-1,4-beta-Xylanase)

3D MOL for HMDB0040436 (endo-1,4-beta-Xylanase)

3D SDF for HMDB0040436 (endo-1,4-beta-Xylanase)

3D-SDF for HMDB0040436 (endo-1,4-beta-Xylanase)

PDB for HMDB0040436 (endo-1,4-beta-Xylanase)

3D PDB for HMDB0040436 (endo-1,4-beta-Xylanase)

SMILES for HMDB0040436 (endo-1,4-beta-Xylanase)

INCHI for HMDB0040436 (endo-1,4-beta-Xylanase)

Structure for HMDB0040436 (endo-1,4-beta-Xylanase)

3D Structure for HMDB0040436 (endo-1,4-beta-Xylanase)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

NMR Spectra