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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:48:26 UTC

Update Date

2022-03-07 02:53:16 UTC

HMDB ID

HMDB0032198

Secondary Accession Numbers

HMDB32198

Metabolite Identification

Common Name

Cellulose triacetate

Description

Cellulose triacetate (triacetate, CTA, or TAC) is a chemical compound produced from cellulose and is a source of acetate esters, typically acetic anhydride. Cellulose triacetate is commonly used for the creation of fibres and film base. It is chemically similar to cellulose acetate. Its distinguishing characteristic is that at least 92 percent of the hydroxyl groups are acetylated. During the manufacture of cellulose triacetate, the cellulose is completely acetylated whereas in normal cellulose acetate or cellulose diacetate, it is only partially acetylated. Cellulose triacetate is significantly more heat-resistant than cellulose acetate (Wikipedia ). Cellulose triacetate is used as a food additive (EAFUS: Everything Added to Food in the United States).

Structure

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


  Mrv1652304061819452D          

 67 69  0  0  1  0            999 V2000
   13.3608   -6.9653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3650   -6.1402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6526   -5.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7939   -6.1476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7896   -6.9727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0815   -5.7314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0732   -7.3815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5105   -5.7388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5020   -7.3887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0688   -8.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6569   -4.8993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7811   -8.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5147   -4.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3735   -4.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4977   -8.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7768   -9.4475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3777   -3.6653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0858   -4.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8023   -4.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2313   -4.5050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2185   -6.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9309   -7.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2227   -6.1548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6442   -7.3742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5008   -8.6115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5008   -7.7865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9298   -7.7865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2153   -7.3740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9298   -8.6115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2153   -9.0240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6428   -7.7868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3572   -7.3742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9283   -7.3745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0718   -8.6115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3573   -9.0242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0718   -7.7867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6429   -8.6118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7863   -9.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3575   -9.8492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9285   -9.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6441   -9.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2152   -9.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7863   -7.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7863   -6.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3571   -6.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6426   -6.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6426   -5.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9284   -9.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9281   -4.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3571   -4.8993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6428  -10.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2139  -10.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5008   -6.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2153   -6.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5008   -5.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2139   -7.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4994   -7.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2141   -8.6120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0721  -10.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0723  -11.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7864   -9.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6440   -9.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9295  -10.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3584  -10.2616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2152  -10.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9297  -11.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5007  -11.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 27 24  1  1  0  0  0
 26 25  1  0  0  0  0
 30 25  1  0  0  0  0
 26 43  1  1  0  0  0
 28 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 41  1  6  0  0  0
 29 30  1  0  0  0  0
 30 42  1  1  0  0  0
 41 62  1  0  0  0  0
 42 65  1  0  0  0  0
 43 44  1  0  0  0  0
 44 53  1  0  0  0  0
 54 53  1  0  0  0  0
 55 53  2  0  0  0  0
 63 62  1  0  0  0  0
 64 62  2  0  0  0  0
 65 66  2  0  0  0  0
 65 67  1  0  0  0  0
  7  1  1  0  0  0  0
  2  1  1  0  0  0  0
  6  2  1  0  0  0  0
  2  3  1  1  0  0  0
 11  3  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  1  0  0  0
  5  7  1  0  0  0  0
  5  9  1  6  0  0  0
  7 10  1  1  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
  9 21  1  0  0  0  0
  1 24  1  6  0  0  0
 25 38  1  6  0  0  0
 37 31  1  0  0  0  0
 32 31  1  0  0  0  0
 31 33  1  6  0  0  0
 36 32  1  0  0  0  0
 32 45  1  1  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 38  1  1  0  0  0
 35 37  1  0  0  0  0
 35 39  1  6  0  0  0
 37 40  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 40 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  2  0  0  0  0
 48 51  1  0  0  0  0
 48 52  2  0  0  0  0
 57 56  1  0  0  0  0
 58 56  2  0  0  0  0
 33 56  1  0  0  0  0
 60 59  2  0  0  0  0
 61 59  1  0  0  0  0
 39 59  1  0  0  0  0
M  STY  1   1 SRU
M  SCN  1   1 HT 
M  SAL   1 15  24  25  26  27  28  29  30  41  42  43  44  53  54  55  62
M  SAL   1  5  63  64  65  66  67
M  SDI   1  4   10.4541   -9.2100    9.9591   -8.3527
M  SDI   1  4   12.6939   -6.7759   13.1846   -7.6358
M  SBL   1  2  44  45
M  SMT   1 n
M  END

HMDB0032198
     RDKit          3D
Cellulose triacetate
121123  0  0  0  0  0  0  0  0999 V2000
   -7.6040    3.1258    2.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5164    3.5097    1.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2678    4.7029    1.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7027    2.5216    1.0339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6637    2.8779    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8898    1.6911   -0.3613 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3334    1.0478    0.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7677   -0.1982    0.3726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0979   -0.6068    1.5062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7122   -0.4756    1.4388 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3011    0.5645    2.4770 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2179    1.6131    2.4309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0468    1.8622    3.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0428    2.9567    3.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9542    1.1366    4.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1408    0.9721    2.2280 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6422    1.3584    3.4795 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364    2.6075    3.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5531    2.8696    5.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815    3.5560    2.9995 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9042   -0.2209    1.6639 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8987   -0.2018    0.3203 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0157    0.0297   -0.4077 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6534   -1.2649   -0.9429 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9754   -2.1932    0.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7346   -3.5258   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1640   -4.3834    1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716   -4.0352   -1.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9948   -0.7543   -1.5313 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9370   -1.7778   -1.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1639   -1.7406   -1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2025   -2.7748   -1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3836   -0.7181   -0.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785   -0.1152   -2.8346 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3900    0.9187   -3.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1384    0.9577   -4.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9792    2.1355   -4.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1082   -0.0255   -5.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2257    0.2168   -2.7905 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8770    0.9118   -1.6049 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5226    2.2408   -1.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1441    3.0479   -0.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7252    4.3420   -0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082    5.2849    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321    4.6888   -1.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3511   -1.4061    2.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677   -1.7089    1.7620 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0515   -2.7140    0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128   -3.8771    1.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2847   -4.6873    2.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0116   -5.9150    2.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660   -4.4220    2.6862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8563   -1.0630   -0.1187 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6137   -2.4406   -0.0583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3254   -3.3206    0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9168   -4.7597    0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2495   -2.8867    1.4180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2724   -0.5631   -1.4558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3205   -1.3207   -2.0289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2297   -1.9712   -3.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3825   -2.7588   -3.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1315   -1.8668   -3.8624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6476    0.8792   -1.3284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5859    1.4398   -2.6493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6595    1.8912   -3.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5503    2.4721   -4.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8045    1.8128   -2.8208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2052    2.9097    3.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1006    2.1958    2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4174    3.9030    2.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0020    3.5880    0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1111    3.4863   -0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0152    2.1435   -0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0639    0.0636   -0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926   -0.0555    0.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3932    0.0587    3.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840    3.3488    4.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0483    2.6047    3.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6992    3.7311    2.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1382    1.8162    1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    2.5967    5.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665    3.9144    5.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0310    2.1445    5.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8998   -0.1305    2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8113    0.3924    0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1283   -1.6879   -1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401   -5.4474    0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847   -4.0730    2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
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 66120  1  0
 66121  1  0
M  END


  Mrv1652304061819452D          

 67 69  0  0  1  0            999 V2000
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  7  1  1  0  0  0  0
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 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
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 61 59  1  0  0  0  0
 39 59  1  0  0  0  0
M  STY  1   1 SRU
M  SCN  1   1 HT 
M  SAL   1 15  24  25  26  27  28  29  30  41  42  43  44  53  54  55  62
M  SAL   1  5  63  64  65  66  67
M  SDI   1  4   10.4541   -9.2100    9.9591   -8.3527
M  SDI   1  4   12.6939   -6.7759   13.1846   -7.6358
M  SBL   1  2  44  45
M  SMT   1 n
M  END
> <DATABASE_ID>
HMDB0032198

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](COC(C)=O)O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H54O27/c1-15(41)52-12-26-29(55-18(4)44)32(56-19(5)45)36(60-23(9)49)39(64-26)67-31-28(14-54-17(3)43)65-40(37(61-24(10)50)34(31)58-21(7)47)66-30-27(13-53-16(2)42)63-38(62-25(11)51)35(59-22(8)48)33(30)57-20(6)46/h26-40H,12-14H2,1-11H3/t26-,27-,28-,29-,30-,31-,32+,33+,34+,35-,36-,37-,38-,39+,40+/m1/s1

> <INCHI_KEY>
NNLVGZFZQQXQNW-ADJNRHBOSA-N

> <FORMULA>
(C12H16O8)nC28H38O19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cellulose triacetate

> <ALOGPS_LOGP>
1.46

> <ALOGPS_LOGS>
-3.63

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cellulose triacetate

$$$$

HMDB0032198
     RDKit          3D
Cellulose triacetate
121123  0  0  0  0  0  0  0  0999 V2000
   -7.6040    3.1258    2.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5164    3.5097    1.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2678    4.7029    1.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7027    2.5216    1.0339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6637    2.8779    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8898    1.6911   -0.3613 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3334    1.0478    0.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7677   -0.1982    0.3726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0979   -0.6068    1.5062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7122   -0.4756    1.4388 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3011    0.5645    2.4770 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2179    1.6131    2.4309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0468    1.8622    3.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0428    2.9567    3.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9542    1.1366    4.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6422    1.3584    3.4795 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5531    2.8696    5.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815    3.5560    2.9995 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9042   -0.2209    1.6639 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8987   -0.2018    0.3203 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6534   -1.2649   -0.9429 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9754   -2.1932    0.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3900    0.9187   -3.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1384    0.9577   -4.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7660   -4.4220    2.6862 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6992    3.7311    2.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1283   -1.6879   -1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401   -5.4474    0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847   -4.0730    2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2724   -4.4382    1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2816    2.8084   -2.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5800    6.3280    0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592   -2.2126    2.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9946   -3.0006    0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375   -2.2329   -0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346   -6.6805    2.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7192   -6.2545    1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7421   -0.8659    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2756   -4.9560   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-APR-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-18         0                                  
HETATM    1  C   UNK     0      24.940 -13.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.948 -11.462   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.618 -10.685   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.615 -11.476   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.607 -13.016   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      26.285 -10.699   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      26.270 -13.779   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      28.953 -10.712   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      28.937 -13.792   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      26.262 -15.318   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      23.626  -9.145   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      27.591 -16.095   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.961  -9.172   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.964  -8.382   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.929 -15.332   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      27.583 -17.635   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      24.972  -6.842   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      26.293  -9.159   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      27.631  -8.396   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      30.298  -8.409   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      30.275 -13.029   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      31.604 -13.805   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      30.282 -11.489   0.000  0.00  0.00           O+0
HETATM   24  O     n     1      23.603 -13.765   0.000  0.00  0.00           O+0
HETATM   25  C     n     1      19.601 -16.075   0.000  0.00  0.00           C+0
HETATM   26  C     n     1      19.601 -14.535   0.000  0.00  0.00           C+0
HETATM   27  C     n     1      22.269 -14.535   0.000  0.00  0.00           C+0
HETATM   28  O     n     1      20.935 -13.765   0.000  0.00  0.00           O+0
HETATM   29  C     n     1      22.269 -16.075   0.000  0.00  0.00           C+0
HETATM   30  C     n     1      20.935 -16.845   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.267 -14.535   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.600 -13.765   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.933 -13.766   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      16.934 -16.075   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.600 -16.845   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      16.934 -14.535   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      14.267 -16.075   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      18.268 -16.845   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      15.601 -18.385   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      12.933 -16.845   0.000  0.00  0.00           O+0
HETATM   41  O     n     1      23.602 -16.845   0.000  0.00  0.00           O+0
HETATM   42  O     n     1      20.935 -18.385   0.000  0.00  0.00           O+0
HETATM   43  C     n     1      18.268 -13.765   0.000  0.00  0.00           C+0
HETATM   44  O     n     1      18.268 -12.225   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      15.600 -12.225   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      14.266 -11.455   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      14.266  -9.915   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.933 -18.385   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.932  -9.145   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      15.600  -9.145   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      14.267 -19.155   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      11.599 -19.155   0.000  0.00  0.00           O+0
HETATM   53  C     n     1      19.601 -11.455   0.000  0.00  0.00           C+0
HETATM   54  C     n     1      20.935 -12.225   0.000  0.00  0.00           C+0
HETATM   55  O     n     1      19.601  -9.915   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      11.599 -14.536   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.266 -13.766   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      11.600 -16.076   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      16.935 -19.155   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      16.935 -20.695   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      18.268 -18.384   0.000  0.00  0.00           C+0
HETATM   62  C     n     1      23.602 -18.385   0.000  0.00  0.00           C+0
HETATM   63  C     n     1      22.268 -19.155   0.000  0.00  0.00           C+0
HETATM   64  O     n     1      24.936 -19.155   0.000  0.00  0.00           O+0
HETATM   65  C     n     1      20.935 -19.925   0.000  0.00  0.00           C+0
HETATM   66  O     n     1      22.269 -20.695   0.000  0.00  0.00           O+0
HETATM   67  C     n     1      19.601 -20.695   0.000  0.00  0.00           C+0
CONECT    1    7    2   24                                                  
CONECT    2    1    6    3                                                  
CONECT    3    2   11                                                       
CONECT    4    5    6    8                                                  
CONECT    5    4    7    9                                                  
CONECT    6    2    4                                                       
CONECT    7    1    5   10                                                  
CONECT    8    4   13                                                       
CONECT    9    5   21                                                       
CONECT   10    7   12                                                       
CONECT   11    3   14                                                       
CONECT   12   10   15   16                                                  
CONECT   13    8   19   20                                                  
CONECT   14   11   17   18                                                  
CONECT   15   12                                                            
CONECT   16   12                                                            
CONECT   17   14                                                            
CONECT   18   14                                                            
CONECT   19   13                                                            
CONECT   20   13                                                            
CONECT   21   22   23    9                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   27    1                                                       
CONECT   25   26   30   38                                                  
CONECT   26   25   43   28                                                  
CONECT   27   24   28   29                                                  
CONECT   28   26   27                                                       
CONECT   29   27   41   30                                                  
CONECT   30   25   29   42                                                  
CONECT   31   37   32   33                                                  
CONECT   32   31   36   45                                                  
CONECT   33   31   56                                                       
CONECT   34   35   36   38                                                  
CONECT   35   34   37   39                                                  
CONECT   36   32   34                                                       
CONECT   37   31   35   40                                                  
CONECT   38   25   34                                                       
CONECT   39   35   59                                                       
CONECT   40   37   48                                                       
CONECT   41   29   62                                                       
CONECT   42   30   65                                                       
CONECT   43   26   44                                                       
CONECT   44   43   53                                                       
CONECT   45   32   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   49   50                                                  
CONECT   48   40   51   52                                                  
CONECT   49   47                                                            
CONECT   50   47                                                            
CONECT   51   48                                                            
CONECT   52   48                                                            
CONECT   53   44   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   57   58   33                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   60   61   39                                                  
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62   41   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65   42   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  138    0
END

COMPND    HMDB0032198
HETATM    1  C1  UNL     1      -7.604   3.126   2.539  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.516   3.510   1.606  1.00  0.00           C  
HETATM    3  O1  UNL     1      -6.268   4.703   1.282  1.00  0.00           O  
HETATM    4  O2  UNL     1      -5.703   2.522   1.034  1.00  0.00           O  
HETATM    5  C3  UNL     1      -4.664   2.878   0.142  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.890   1.691  -0.361  1.00  0.00           C  
HETATM    7  O3  UNL     1      -3.333   1.048   0.704  1.00  0.00           O  
HETATM    8  C5  UNL     1      -2.768  -0.198   0.373  1.00  0.00           C  
HETATM    9  O4  UNL     1      -2.098  -0.607   1.506  1.00  0.00           O  
HETATM   10  C6  UNL     1      -0.712  -0.476   1.439  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.301   0.565   2.477  1.00  0.00           C  
HETATM   12  O5  UNL     1      -1.218   1.613   2.431  1.00  0.00           O  
HETATM   13  C8  UNL     1      -2.047   1.862   3.534  1.00  0.00           C  
HETATM   14  C9  UNL     1      -3.043   2.957   3.552  1.00  0.00           C  
HETATM   15  O6  UNL     1      -1.954   1.137   4.555  1.00  0.00           O  
HETATM   16  C10 UNL     1       1.141   0.972   2.228  1.00  0.00           C  
HETATM   17  O7  UNL     1       1.642   1.358   3.480  1.00  0.00           O  
HETATM   18  C11 UNL     1       2.036   2.608   3.816  1.00  0.00           C  
HETATM   19  C12 UNL     1       2.553   2.870   5.203  1.00  0.00           C  
HETATM   20  O8  UNL     1       1.982   3.556   3.000  1.00  0.00           O  
HETATM   21  C13 UNL     1       1.904  -0.221   1.664  1.00  0.00           C  
HETATM   22  O9  UNL     1       1.899  -0.202   0.320  1.00  0.00           O  
HETATM   23  C14 UNL     1       3.016   0.030  -0.408  1.00  0.00           C  
HETATM   24  C15 UNL     1       3.653  -1.265  -0.943  1.00  0.00           C  
HETATM   25  O10 UNL     1       3.975  -2.193   0.024  1.00  0.00           O  
HETATM   26  C16 UNL     1       3.735  -3.526  -0.028  1.00  0.00           C  
HETATM   27  C17 UNL     1       4.164  -4.383   1.119  1.00  0.00           C  
HETATM   28  O11 UNL     1       3.172  -4.035  -1.002  1.00  0.00           O  
HETATM   29  C18 UNL     1       4.995  -0.754  -1.531  1.00  0.00           C  
HETATM   30  O12 UNL     1       5.937  -1.778  -1.652  1.00  0.00           O  
HETATM   31  C19 UNL     1       7.164  -1.741  -1.000  1.00  0.00           C  
HETATM   32  C20 UNL     1       8.202  -2.775  -1.077  1.00  0.00           C  
HETATM   33  O13 UNL     1       7.384  -0.718  -0.284  1.00  0.00           O  
HETATM   34  C21 UNL     1       4.578  -0.115  -2.835  1.00  0.00           C  
HETATM   35  O14 UNL     1       5.390   0.919  -3.274  1.00  0.00           O  
HETATM   36  C22 UNL     1       6.138   0.958  -4.431  1.00  0.00           C  
HETATM   37  C23 UNL     1       6.979   2.136  -4.807  1.00  0.00           C  
HETATM   38  O15 UNL     1       6.108  -0.025  -5.186  1.00  0.00           O  
HETATM   39  O16 UNL     1       3.226   0.217  -2.791  1.00  0.00           O  
HETATM   40  C24 UNL     1       2.877   0.912  -1.605  1.00  0.00           C  
HETATM   41  C25 UNL     1       3.523   2.241  -1.568  1.00  0.00           C  
HETATM   42  O17 UNL     1       3.144   3.048  -0.457  1.00  0.00           O  
HETATM   43  C26 UNL     1       3.725   4.342  -0.400  1.00  0.00           C  
HETATM   44  C27 UNL     1       3.408   5.285   0.688  1.00  0.00           C  
HETATM   45  O18 UNL     1       4.532   4.689  -1.310  1.00  0.00           O  
HETATM   46  O19 UNL     1       1.351  -1.406   2.064  1.00  0.00           O  
HETATM   47  C28 UNL     1       0.068  -1.709   1.762  1.00  0.00           C  
HETATM   48  C29 UNL     1       0.052  -2.714   0.622  1.00  0.00           C  
HETATM   49  O20 UNL     1       0.713  -3.877   1.032  1.00  0.00           O  
HETATM   50  C30 UNL     1       0.285  -4.687   2.051  1.00  0.00           C  
HETATM   51  C31 UNL     1       1.012  -5.915   2.475  1.00  0.00           C  
HETATM   52  O21 UNL     1      -0.766  -4.422   2.686  1.00  0.00           O  
HETATM   53  C32 UNL     1      -3.856  -1.063  -0.119  1.00  0.00           C  
HETATM   54  O22 UNL     1      -3.614  -2.441  -0.058  1.00  0.00           O  
HETATM   55  C33 UNL     1      -4.325  -3.321   0.717  1.00  0.00           C  
HETATM   56  C34 UNL     1      -3.917  -4.760   0.648  1.00  0.00           C  
HETATM   57  O23 UNL     1      -5.249  -2.887   1.418  1.00  0.00           O  
HETATM   58  C35 UNL     1      -4.272  -0.563  -1.456  1.00  0.00           C  
HETATM   59  O24 UNL     1      -5.321  -1.321  -2.029  1.00  0.00           O  
HETATM   60  C36 UNL     1      -5.230  -1.971  -3.245  1.00  0.00           C  
HETATM   61  C37 UNL     1      -6.382  -2.759  -3.797  1.00  0.00           C  
HETATM   62  O25 UNL     1      -4.131  -1.867  -3.862  1.00  0.00           O  
HETATM   63  C38 UNL     1      -4.648   0.879  -1.328  1.00  0.00           C  
HETATM   64  O26 UNL     1      -4.586   1.440  -2.649  1.00  0.00           O  
HETATM   65  C39 UNL     1      -5.659   1.891  -3.358  1.00  0.00           C  
HETATM   66  C40 UNL     1      -5.550   2.472  -4.730  1.00  0.00           C  
HETATM   67  O27 UNL     1      -6.805   1.813  -2.821  1.00  0.00           O  
HETATM   68  H1  UNL     1      -7.205   2.910   3.550  1.00  0.00           H  
HETATM   69  H2  UNL     1      -8.101   2.196   2.204  1.00  0.00           H  
HETATM   70  H3  UNL     1      -8.417   3.903   2.545  1.00  0.00           H  
HETATM   71  H4  UNL     1      -4.002   3.588   0.723  1.00  0.00           H  
HETATM   72  H5  UNL     1      -5.111   3.486  -0.660  1.00  0.00           H  
HETATM   73  H6  UNL     1      -3.015   2.143  -0.929  1.00  0.00           H  
HETATM   74  H7  UNL     1      -2.064   0.064  -0.440  1.00  0.00           H  
HETATM   75  H8  UNL     1      -0.393  -0.056   0.454  1.00  0.00           H  
HETATM   76  H9  UNL     1      -0.393   0.059   3.458  1.00  0.00           H  
HETATM   77  H10 UNL     1      -3.084   3.349   4.587  1.00  0.00           H  
HETATM   78  H11 UNL     1      -4.048   2.605   3.229  1.00  0.00           H  
HETATM   79  H12 UNL     1      -2.699   3.731   2.849  1.00  0.00           H  
HETATM   80  H13 UNL     1       1.138   1.816   1.563  1.00  0.00           H  
HETATM   81  H14 UNL     1       3.631   2.597   5.202  1.00  0.00           H  
HETATM   82  H15 UNL     1       2.367   3.914   5.502  1.00  0.00           H  
HETATM   83  H16 UNL     1       2.031   2.145   5.867  1.00  0.00           H  
HETATM   84  H17 UNL     1       2.900  -0.130   2.143  1.00  0.00           H  
HETATM   85  H18 UNL     1       3.811   0.392   0.267  1.00  0.00           H  
HETATM   86  H19 UNL     1       3.128  -1.688  -1.803  1.00  0.00           H  
HETATM   87  H20 UNL     1       3.840  -5.447   0.934  1.00  0.00           H  
HETATM   88  H21 UNL     1       3.685  -4.073   2.061  1.00  0.00           H  
HETATM   89  H22 UNL     1       5.272  -4.438   1.176  1.00  0.00           H  
HETATM   90  H23 UNL     1       5.350   0.075  -0.866  1.00  0.00           H  
HETATM   91  H24 UNL     1       7.804  -3.813  -1.062  1.00  0.00           H  
HETATM   92  H25 UNL     1       8.835  -2.654  -1.987  1.00  0.00           H  
HETATM   93  H26 UNL     1       8.911  -2.724  -0.205  1.00  0.00           H  
HETATM   94  H27 UNL     1       4.639  -0.940  -3.609  1.00  0.00           H  
HETATM   95  H28 UNL     1       6.557   3.065  -4.337  1.00  0.00           H  
HETATM   96  H29 UNL     1       8.008   2.058  -4.394  1.00  0.00           H  
HETATM   97  H30 UNL     1       6.995   2.291  -5.906  1.00  0.00           H  
HETATM   98  H31 UNL     1       1.767   1.087  -1.751  1.00  0.00           H  
HETATM   99  H32 UNL     1       4.635   2.242  -1.546  1.00  0.00           H  
HETATM  100  H33 UNL     1       3.282   2.808  -2.518  1.00  0.00           H  
HETATM  101  H34 UNL     1       2.316   5.271   0.926  1.00  0.00           H  
HETATM  102  H35 UNL     1       4.055   5.158   1.568  1.00  0.00           H  
HETATM  103  H36 UNL     1       3.580   6.328   0.309  1.00  0.00           H  
HETATM  104  H37 UNL     1      -0.359  -2.213   2.693  1.00  0.00           H  
HETATM  105  H38 UNL     1      -0.995  -3.001   0.402  1.00  0.00           H  
HETATM  106  H39 UNL     1       0.537  -2.233  -0.256  1.00  0.00           H  
HETATM  107  H40 UNL     1       0.235  -6.681   2.722  1.00  0.00           H  
HETATM  108  H41 UNL     1       1.517  -5.681   3.445  1.00  0.00           H  
HETATM  109  H42 UNL     1       1.719  -6.254   1.718  1.00  0.00           H  
HETATM  110  H43 UNL     1      -4.742  -0.866   0.575  1.00  0.00           H  
HETATM  111  H44 UNL     1      -3.276  -4.956  -0.218  1.00  0.00           H  
HETATM  112  H45 UNL     1      -4.847  -5.354   0.674  1.00  0.00           H  
HETATM  113  H46 UNL     1      -3.389  -4.963   1.623  1.00  0.00           H  
HETATM  114  H47 UNL     1      -3.416  -0.621  -2.169  1.00  0.00           H  
HETATM  115  H48 UNL     1      -6.994  -3.233  -3.017  1.00  0.00           H  
HETATM  116  H49 UNL     1      -5.965  -3.589  -4.415  1.00  0.00           H  
HETATM  117  H50 UNL     1      -6.998  -2.136  -4.498  1.00  0.00           H  
HETATM  118  H51 UNL     1      -5.738   0.906  -1.052  1.00  0.00           H  
HETATM  119  H52 UNL     1      -4.623   2.142  -5.228  1.00  0.00           H  
HETATM  120  H53 UNL     1      -5.451   3.578  -4.579  1.00  0.00           H  
HETATM  121  H54 UNL     1      -6.452   2.286  -5.312  1.00  0.00           H  
CONECT    1    2   68   69   70
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   71   72
CONECT    6    7   63   73
CONECT    7    8
CONECT    8    9   53   74
CONECT    9   10
CONECT   10   11   47   75
CONECT   11   12   16   76
CONECT   12   13
CONECT   13   14   15   15
CONECT   14   77   78   79
CONECT   16   17   21   80
CONECT   17   18
CONECT   18   19   20   20
CONECT   19   81   82   83
CONECT   21   22   46   84
CONECT   22   23
CONECT   23   24   40   85
CONECT   24   25   29   86
CONECT   25   26
CONECT   26   27   28   28
CONECT   27   87   88   89
CONECT   29   30   34   90
CONECT   30   31
CONECT   31   32   33   33
CONECT   32   91   92   93
CONECT   34   35   39   94
CONECT   35   36
CONECT   36   37   38   38
CONECT   37   95   96   97
CONECT   39   40
CONECT   40   41   98
CONECT   41   42   99  100
CONECT   42   43
CONECT   43   44   45   45
CONECT   44  101  102  103
CONECT   46   47
CONECT   47   48  104
CONECT   48   49  105  106
CONECT   49   50
CONECT   50   51   52   52
CONECT   51  107  108  109
CONECT   53   54   58  110
CONECT   54   55
CONECT   55   56   57   57
CONECT   56  111  112  113
CONECT   58   59   63  114
CONECT   59   60
CONECT   60   61   62   62
CONECT   61  115  116  117
CONECT   63   64  118
CONECT   64   65
CONECT   65   66   67   67
CONECT   66  119  120  121
END

HMDB0032198
     RDKit          3D
Cellulose triacetate
121123  0  0  0  0  0  0  0  0999 V2000
   -7.6040    3.1258    2.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5164    3.5097    1.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2678    4.7029    1.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7027    2.5216    1.0339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6637    2.8779    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8898    1.6911   -0.3613 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3334    1.0478    0.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7677   -0.1982    0.3726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0979   -0.6068    1.5062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7122   -0.4756    1.4388 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3011    0.5645    2.4770 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2179    1.6131    2.4309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0468    1.8622    3.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0428    2.9567    3.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9542    1.1366    4.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1408    0.9721    2.2280 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6422    1.3584    3.4795 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364    2.6075    3.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5531    2.8696    5.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815    3.5560    2.9995 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9042   -0.2209    1.6639 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8987   -0.2018    0.3203 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0157    0.0297   -0.4077 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6534   -1.2649   -0.9429 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9754   -2.1932    0.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7346   -3.5258   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1640   -4.3834    1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716   -4.0352   -1.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9948   -0.7543   -1.5313 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9370   -1.7778   -1.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1639   -1.7406   -1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2025   -2.7748   -1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3836   -0.7181   -0.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785   -0.1152   -2.8346 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3900    0.9187   -3.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1384    0.9577   -4.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9792    2.1355   -4.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1082   -0.0255   -5.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2257    0.2168   -2.7905 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8770    0.9118   -1.6049 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5226    2.2408   -1.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1441    3.0479   -0.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cellulose triacetic acid	Generator
Tacrine-melatonin hybrid 6b	HMDB
Triacetylcellulose	HMDB
Triacetate	HMDB
CTA	HMDB
TAC	HMDB
[(2R,3R,4S,5R,6S)-3,4,5-Tris(acetyloxy)-6-{[(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-{[(2R,3R,4S,5R,6S)-4,5,6-tris(acetyloxy)-2-[(acetyloxy)methyl]oxan-3-yl]oxy}oxan-3-yl]oxy}oxan-2-yl]methyl acetic acid	HMDB
Cellulose triacetate	MeSH

Chemical Formula

(C₁₂H₁₆O₈)nC₂₈H₃₈O₁₉

Average Molecular Weight

Not Available

Monoisotopic Molecular Weight

Not Available

IUPAC Name

cellulose triacetate

Traditional Name

cellulose triacetate

CAS Registry Number

9012-09-3

SMILES

CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](COC(C)=O)O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O

InChI Identifier

InChI=1S/C40H54O27/c1-15(41)52-12-26-29(55-18(4)44)32(56-19(5)45)36(60-23(9)49)39(64-26)67-31-28(14-54-17(3)43)65-40(37(61-24(10)50)34(31)58-21(7)47)66-30-27(13-53-16(2)42)63-38(62-25(11)51)35(59-22(8)48)33(30)57-20(6)46/h26-40H,12-14H2,1-11H3/t26-,27-,28-,29-,30-,31-,32+,33+,34+,35-,36-,37-,38-,39+,40+/m1/s1

InChI Key

NNLVGZFZQQXQNW-ADJNRHBOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
O-glycosyl compound
Glycosyl compound
Oxane
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0032198)

Process

Not Available

Role

Not Available

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	0.00057 g/L	ALOGPS
logP	1.46	ALOGPS
logS	-3.6	ALOGPS
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	270.329	30932474
DeepCCS	[M-H]-	268.663	30932474
DeepCCS	[M-2H]-	302.695	30932474
DeepCCS	[M+Na]+	276.486	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cellulose triacetate 10V, Positive-QTOF	splash10-0571-2014032009-baf54617c820d217a1a7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cellulose triacetate 20V, Positive-QTOF	splash10-002k-2039072004-f4b73baaff6b0473f58a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cellulose triacetate 40V, Positive-QTOF	splash10-01rj-5059072003-42f5a4d704ec2280f084	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cellulose triacetate 10V, Negative-QTOF	splash10-0ab9-4001001009-06afb28a14c3539a1bd0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cellulose triacetate 20V, Negative-QTOF	splash10-0a4j-9123422306-3eb9a47568837227b607	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cellulose triacetate 40V, Negative-QTOF	splash10-0a4i-9012011010-14b241bf45839202f854	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cellulose triacetate 10V, Positive-QTOF	splash10-0aos-0000000049-7cc397e38e13dab4fbd7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cellulose triacetate 20V, Positive-QTOF	splash10-003r-0000031095-a7607480cd94271dccd0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cellulose triacetate 40V, Positive-QTOF	splash10-00dl-5393061034-eb0f63dcdc683be99dd0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cellulose triacetate 10V, Negative-QTOF	splash10-014i-0000010059-488374597748f743831b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cellulose triacetate 20V, Negative-QTOF	splash10-0bt9-5000000093-67b18f6b7ad29f967884	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cellulose triacetate 40V, Negative-QTOF	splash10-0bt9-7131040292-b8ce23fb1ba53ae04aee	2021-09-22	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

FDB009137

KNApSAcK ID

Not Available

Chemspider ID

23107163

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cellulose triacetate

METLIN ID

Not Available

PubChem Compound

44263853

PDB ID

Not Available

ChEBI ID

53498

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for Cellulose triacetate (HMDB0032198)

MOL for HMDB0032198 (Cellulose triacetate)

3D MOL for HMDB0032198 (Cellulose triacetate)

3D SDF for HMDB0032198 (Cellulose triacetate)

3D-SDF for HMDB0032198 (Cellulose triacetate)

PDB for HMDB0032198 (Cellulose triacetate)

3D PDB for HMDB0032198 (Cellulose triacetate)

SMILES for HMDB0032198 (Cellulose triacetate)

INCHI for HMDB0032198 (Cellulose triacetate)

Structure for HMDB0032198 (Cellulose triacetate)

3D Structure for HMDB0032198 (Cellulose triacetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra