Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2018-06-07 00:54:54 UTC

Update Date

2022-03-07 03:18:15 UTC

HMDB ID

HMDB0240287

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cellulose propionate

Description

Cellulose propionate belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Cellulose propionate is considered to be a practically insoluble (in water) and relatively neutral molecule.

Structure

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

  Mrv1652306071803332D          

 55 56  0  0  0  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  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  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 31 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 30 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END

HMDB0240287
     RDKit          3D
Cellulose propionate
109110  0  0  0  0  0  0  0  0999 V2000
   -5.5835    5.9944    2.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2129    4.9763    1.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2322    4.0164    1.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8445    4.1584    3.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7094    2.9683    1.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782    2.1199    1.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2634    1.0235    0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6287    1.5923   -0.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622    0.6362   -0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260    0.4838   -0.2547 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4509    0.9429   -0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0253    2.0911   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463    3.2931   -1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556    4.4063   -0.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8308    5.5907   -1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5233    5.6163   -2.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3627    6.8069   -0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424    7.9294   -1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866    1.7891    0.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2528    0.6838    1.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6048    0.2890    1.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2299    0.3212    2.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5763    0.7220    3.6924 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6400   -0.0855    2.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0705    0.1182    4.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -0.4666    0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0647   -1.7266    0.8961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696   -2.6532    1.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765   -2.3716    1.9007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776   -4.0011    1.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1949   -4.1051    1.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897   -0.1434   -0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2833   -1.2613   -1.6759 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2495   -1.6508   -2.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2785   -0.9288   -2.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1368   -2.8103   -3.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3884   -2.9179   -4.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839   -0.6804   -0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353   -1.4905   -2.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484   -2.7371   -1.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4492   -3.0932   -0.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2651   -3.6268   -2.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347   -4.6713   -3.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0970   -0.4722   -0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7097   -1.7156   -1.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5315   -1.9737   -2.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7133   -1.0491   -3.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2139   -3.2614   -2.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8481   -4.1984   -1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4289    0.1821    0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7219   -0.8237    1.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9915   -0.9204    1.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8637   -0.0841    1.4773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3441   -1.9796    2.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5754   -2.7385    2.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9064    6.9343    1.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4479    5.6362    2.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7211    6.1731    3.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1099    4.4684    0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7564    5.5238    0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3617    1.5996    2.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605    2.6899    2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5332    0.4386    1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6788    1.0767   -1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200    1.2987   -1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3874    2.2835    0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0942    3.5508   -1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6867    3.0956   -1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561    7.1283    0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4186    6.5566   -0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    7.9830   -2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707    7.8792   -1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5125    8.8950   -0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160    0.9855    2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7526   -1.1930    2.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3450    0.4254    2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4827    1.1361    4.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7886   -0.6714    4.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1838    0.0374    5.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4693   -0.4134    1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697   -4.1233    2.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289   -4.7803    1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7924   -3.3128    1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2218   -3.9659    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366   -5.0715    1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4696    0.3591   -1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0605   -3.7759   -2.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284   -2.7423   -4.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2824   -3.7452   -5.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622   -1.9643   -4.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2562   -3.2115   -3.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2841   -1.2223   -0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850   -4.1508   -2.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242   -3.0055   -3.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2818   -5.5322   -2.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3424   -4.2201   -3.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2276   -5.0470   -4.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3244    0.2486   -1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8777   -3.7360   -3.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3158   -3.1592   -2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4656   -3.6070   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7437   -4.7858   -1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0229   -4.9035   -1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3179    0.8453    0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4939   -2.6778    2.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5354   -1.4826    3.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3140   -3.7942    2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1249   -2.2958    1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2673   -2.7719    3.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 12 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 20 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 26 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
  9 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 38 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 44 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 50  7  1  0
 32 11  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  0
  2 60  1  0
  6 61  1  0
  6 62  1  0
  7 63  1  0
  9 64  1  0
 11 65  1  0
 12 66  1  0
 13 67  1  0
 13 68  1  0
 17 69  1  0
 17 70  1  0
 18 71  1  0
 18 72  1  0
 18 73  1  0
 20 74  1  0
 24 75  1  0
 24 76  1  0
 25 77  1  0
 25 78  1  0
 25 79  1  0
 26 80  1  0
 30 81  1  0
 30 82  1  0
 31 83  1  0
 31 84  1  0
 31 85  1  0
 32 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  0
 37 90  1  0
 37 91  1  0
 38 92  1  0
 42 93  1  0
 42 94  1  0
 43 95  1  0
 43 96  1  0
 43 97  1  0
 44 98  1  0
 48 99  1  0
 48100  1  0
 49101  1  0
 49102  1  0
 49103  1  0
 50104  1  0
 54105  1  0
 54106  1  0
 55107  1  0
 55108  1  0
 55109  1  0
M  END

  Mrv1652306071803332D          

 55 56  0  0  0  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  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  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 31 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 30 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240287

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=O)OCC1OC(OC(=O)CC)C(OC(=O)CC)C(OC(=O)CC)C1OC1OC(COC(=O)CC)C(OC(=O)CC)C(OC(=O)CC)C1OC(=O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C36H54O19/c1-9-21(37)45-17-19-29(49-23(39)11-3)31(50-24(40)12-4)34(53-27(43)15-7)36(48-19)55-30-20(18-46-22(38)10-2)47-35(54-28(44)16-8)33(52-26(42)14-6)32(30)51-25(41)13-5/h19-20,29-36H,9-18H2,1-8H3

> <INCHI_KEY>
DQEFEBPAPFSJLV-UHFFFAOYSA-N

> <FORMULA>
C36H54O19

> <MOLECULAR_WEIGHT>
790.809

> <EXACT_MASS>
790.325929519

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
79.64607087687153

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[4,5,6-tris(propanoyloxy)-3-{[3,4,5-tris(propanoyloxy)-6-[(propanoyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl propanoate

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
4.429915194999998

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.916788885961713

> <JCHEM_POLAR_SURFACE_AREA>
238.08999999999995

> <JCHEM_REFRACTIVITY>
178.5639000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4,5,6-tris(propanoyloxy)-3-{[3,4,5-tris(propanoyloxy)-6-[(propanoyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240287
     RDKit          3D
Cellulose propionate
109110  0  0  0  0  0  0  0  0999 V2000
   -5.5835    5.9944    2.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2129    4.9763    1.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2322    4.0164    1.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8445    4.1584    3.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7094    2.9683    1.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782    2.1199    1.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2634    1.0235    0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6287    1.5923   -0.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622    0.6362   -0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260    0.4838   -0.2547 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4509    0.9429   -0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0253    2.0911   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463    3.2931   -1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556    4.4063   -0.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8308    5.5907   -1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5233    5.6163   -2.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3627    6.8069   -0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424    7.9294   -1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866    1.7891    0.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2528    0.6838    1.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6048    0.2890    1.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2299    0.3212    2.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5763    0.7220    3.6924 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6400   -0.0855    2.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0705    0.1182    4.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -0.4666    0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0647   -1.7266    0.8961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696   -2.6532    1.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765   -2.3716    1.9007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776   -4.0011    1.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1949   -4.1051    1.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897   -0.1434   -0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2833   -1.2613   -1.6759 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2495   -1.6508   -2.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2785   -0.9288   -2.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1368   -2.8103   -3.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3884   -2.9179   -4.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839   -0.6804   -0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353   -1.4905   -2.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484   -2.7371   -1.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4492   -3.0932   -0.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2651   -3.6268   -2.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347   -4.6713   -3.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0970   -0.4722   -0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7097   -1.7156   -1.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5315   -1.9737   -2.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7133   -1.0491   -3.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2139   -3.2614   -2.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8481   -4.1984   -1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4289    0.1821    0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7219   -0.8237    1.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9915   -0.9204    1.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8637   -0.0841    1.4773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3441   -1.9796    2.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5754   -2.7385    2.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9064    6.9343    1.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4479    5.6362    2.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7211    6.1731    3.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1099    4.4684    0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7564    5.5238    0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3617    1.5996    2.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605    2.6899    2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5332    0.4386    1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6788    1.0767   -1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200    1.2987   -1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3874    2.2835    0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0942    3.5508   -1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6867    3.0956   -1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561    7.1283    0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4186    6.5566   -0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    7.9830   -2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707    7.8792   -1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5125    8.8950   -0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160    0.9855    2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7526   -1.1930    2.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3450    0.4254    2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4827    1.1361    4.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7886   -0.6714    4.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1838    0.0374    5.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4693   -0.4134    1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697   -4.1233    2.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289   -4.7803    1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7924   -3.3128    1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2218   -3.9659    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366   -5.0715    1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4696    0.3591   -1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0605   -3.7759   -2.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284   -2.7423   -4.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2824   -3.7452   -5.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622   -1.9643   -4.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2562   -3.2115   -3.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2841   -1.2223   -0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850   -4.1508   -2.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242   -3.0055   -3.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2818   -5.5322   -2.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3424   -4.2201   -3.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2276   -5.0470   -4.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3244    0.2486   -1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8777   -3.7360   -3.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3158   -3.1592   -2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4656   -3.6070   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7437   -4.7858   -1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0229   -4.9035   -1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3179    0.8453    0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4939   -2.6778    2.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5354   -1.4826    3.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3140   -3.7942    2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1249   -2.2958    1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2673   -2.7719    3.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 12 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 20 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 26 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
  9 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 38 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 44 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 50  7  1  0
 32 11  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  0
  2 60  1  0
  6 61  1  0
  6 62  1  0
  7 63  1  0
  9 64  1  0
 11 65  1  0
 12 66  1  0
 13 67  1  0
 13 68  1  0
 17 69  1  0
 17 70  1  0
 18 71  1  0
 18 72  1  0
 18 73  1  0
 20 74  1  0
 24 75  1  0
 24 76  1  0
 25 77  1  0
 25 78  1  0
 25 79  1  0
 26 80  1  0
 30 81  1  0
 30 82  1  0
 31 83  1  0
 31 84  1  0
 31 85  1  0
 32 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  0
 37 90  1  0
 37 91  1  0
 38 92  1  0
 42 93  1  0
 42 94  1  0
 43 95  1  0
 43 96  1  0
 43 97  1  0
 44 98  1  0
 48 99  1  0
 48100  1  0
 49101  1  0
 49102  1  0
 49103  1  0
 50104  1  0
 54105  1  0
 54106  1  0
 55107  1  0
 55108  1  0
 55109  1  0
M  END

HEADER    PROTEIN                                 07-JUN-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JUN-18         0                                  
HETATM    1  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9   28                                                  
CONECT    9    8   10   23                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16                                                            
CONECT   18   10   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21                                                            
CONECT   23    9   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28    8   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31   51                                                  
CONECT   31   30   32   46                                                  
CONECT   32   31   33   41                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   29                                                       
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39                                                            
CONECT   41   32   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44                                                            
CONECT   46   31   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49                                                            
CONECT   51   30   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  112    0
END

COMPND    HMDB0240287
HETATM    1  C1  UNL     1      -5.583   5.994   2.344  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.213   4.976   1.294  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.232   4.016   1.825  1.00  0.00           C  
HETATM    4  O1  UNL     1      -3.844   4.158   3.027  1.00  0.00           O  
HETATM    5  O2  UNL     1      -3.709   2.968   1.089  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.778   2.120   1.726  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.263   1.023   0.842  1.00  0.00           C  
HETATM    8  O3  UNL     1      -1.629   1.592  -0.260  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.862   0.636  -0.948  1.00  0.00           C  
HETATM   10  O4  UNL     1       0.326   0.484  -0.255  1.00  0.00           O  
HETATM   11  C7  UNL     1       1.451   0.943  -0.971  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.025   2.091  -0.105  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.146   3.293  -1.012  1.00  0.00           C  
HETATM   14  O5  UNL     1       2.656   4.406  -0.335  1.00  0.00           O  
HETATM   15  C10 UNL     1       2.831   5.591  -1.024  1.00  0.00           C  
HETATM   16  O6  UNL     1       2.523   5.616  -2.240  1.00  0.00           O  
HETATM   17  C11 UNL     1       3.363   6.807  -0.375  1.00  0.00           C  
HETATM   18  C12 UNL     1       3.442   7.929  -1.364  1.00  0.00           C  
HETATM   19  O7  UNL     1       3.287   1.789   0.382  1.00  0.00           O  
HETATM   20  C13 UNL     1       3.253   0.684   1.267  1.00  0.00           C  
HETATM   21  O8  UNL     1       4.605   0.289   1.483  1.00  0.00           O  
HETATM   22  C14 UNL     1       5.230   0.321   2.698  1.00  0.00           C  
HETATM   23  O9  UNL     1       4.576   0.722   3.692  1.00  0.00           O  
HETATM   24  C15 UNL     1       6.640  -0.085   2.934  1.00  0.00           C  
HETATM   25  C16 UNL     1       7.070   0.118   4.351  1.00  0.00           C  
HETATM   26  C17 UNL     1       2.537  -0.467   0.629  1.00  0.00           C  
HETATM   27  O10 UNL     1       3.065  -1.727   0.896  1.00  0.00           O  
HETATM   28  C18 UNL     1       2.270  -2.653   1.544  1.00  0.00           C  
HETATM   29  O11 UNL     1       1.076  -2.372   1.901  1.00  0.00           O  
HETATM   30  C19 UNL     1       2.778  -4.001   1.844  1.00  0.00           C  
HETATM   31  C20 UNL     1       4.195  -4.105   1.343  1.00  0.00           C  
HETATM   32  C21 UNL     1       2.490  -0.143  -0.874  1.00  0.00           C  
HETATM   33  O12 UNL     1       2.283  -1.261  -1.676  1.00  0.00           O  
HETATM   34  C22 UNL     1       3.249  -1.651  -2.615  1.00  0.00           C  
HETATM   35  O13 UNL     1       4.279  -0.929  -2.673  1.00  0.00           O  
HETATM   36  C23 UNL     1       3.137  -2.810  -3.502  1.00  0.00           C  
HETATM   37  C24 UNL     1       4.388  -2.918  -4.348  1.00  0.00           C  
HETATM   38  C25 UNL     1      -1.584  -0.680  -0.959  1.00  0.00           C  
HETATM   39  O14 UNL     1      -1.235  -1.490  -2.037  1.00  0.00           O  
HETATM   40  C26 UNL     1      -0.648  -2.737  -1.845  1.00  0.00           C  
HETATM   41  O15 UNL     1      -0.449  -3.093  -0.670  1.00  0.00           O  
HETATM   42  C27 UNL     1      -0.265  -3.627  -2.951  1.00  0.00           C  
HETATM   43  C28 UNL     1      -1.335  -4.671  -3.246  1.00  0.00           C  
HETATM   44  C29 UNL     1      -3.097  -0.472  -0.953  1.00  0.00           C  
HETATM   45  O16 UNL     1      -3.710  -1.716  -1.110  1.00  0.00           O  
HETATM   46  C30 UNL     1      -4.532  -1.974  -2.196  1.00  0.00           C  
HETATM   47  O17 UNL     1      -4.713  -1.049  -3.047  1.00  0.00           O  
HETATM   48  C31 UNL     1      -5.214  -3.261  -2.430  1.00  0.00           C  
HETATM   49  C32 UNL     1      -4.848  -4.198  -1.301  1.00  0.00           C  
HETATM   50  C33 UNL     1      -3.429   0.182   0.386  1.00  0.00           C  
HETATM   51  O18 UNL     1      -3.722  -0.824   1.297  1.00  0.00           O  
HETATM   52  C34 UNL     1      -4.992  -0.920   1.838  1.00  0.00           C  
HETATM   53  O19 UNL     1      -5.864  -0.084   1.477  1.00  0.00           O  
HETATM   54  C35 UNL     1      -5.344  -1.980   2.821  1.00  0.00           C  
HETATM   55  C36 UNL     1      -6.575  -2.739   2.440  1.00  0.00           C  
HETATM   56  H1  UNL     1      -5.906   6.934   1.817  1.00  0.00           H  
HETATM   57  H2  UNL     1      -6.448   5.636   2.965  1.00  0.00           H  
HETATM   58  H3  UNL     1      -4.721   6.173   3.008  1.00  0.00           H  
HETATM   59  H4  UNL     1      -6.110   4.468   0.883  1.00  0.00           H  
HETATM   60  H5  UNL     1      -4.756   5.524   0.453  1.00  0.00           H  
HETATM   61  H6  UNL     1      -3.362   1.600   2.545  1.00  0.00           H  
HETATM   62  H7  UNL     1      -1.961   2.690   2.219  1.00  0.00           H  
HETATM   63  H8  UNL     1      -1.533   0.439   1.442  1.00  0.00           H  
HETATM   64  H9  UNL     1      -0.679   1.077  -1.943  1.00  0.00           H  
HETATM   65  H10 UNL     1       1.220   1.299  -1.970  1.00  0.00           H  
HETATM   66  H11 UNL     1       1.387   2.284   0.768  1.00  0.00           H  
HETATM   67  H12 UNL     1       1.094   3.551  -1.313  1.00  0.00           H  
HETATM   68  H13 UNL     1       2.687   3.096  -1.928  1.00  0.00           H  
HETATM   69  H14 UNL     1       2.756   7.128   0.479  1.00  0.00           H  
HETATM   70  H15 UNL     1       4.419   6.557  -0.068  1.00  0.00           H  
HETATM   71  H16 UNL     1       2.562   7.983  -2.042  1.00  0.00           H  
HETATM   72  H17 UNL     1       4.371   7.879  -1.971  1.00  0.00           H  
HETATM   73  H18 UNL     1       3.512   8.895  -0.800  1.00  0.00           H  
HETATM   74  H19 UNL     1       2.816   0.985   2.231  1.00  0.00           H  
HETATM   75  H20 UNL     1       6.753  -1.193   2.738  1.00  0.00           H  
HETATM   76  H21 UNL     1       7.345   0.425   2.256  1.00  0.00           H  
HETATM   77  H22 UNL     1       7.483   1.136   4.542  1.00  0.00           H  
HETATM   78  H23 UNL     1       7.789  -0.671   4.694  1.00  0.00           H  
HETATM   79  H24 UNL     1       6.184   0.037   5.018  1.00  0.00           H  
HETATM   80  H25 UNL     1       1.469  -0.413   1.002  1.00  0.00           H  
HETATM   81  H26 UNL     1       2.770  -4.123   2.961  1.00  0.00           H  
HETATM   82  H27 UNL     1       2.129  -4.780   1.367  1.00  0.00           H  
HETATM   83  H28 UNL     1       4.792  -3.313   1.847  1.00  0.00           H  
HETATM   84  H29 UNL     1       4.222  -3.966   0.253  1.00  0.00           H  
HETATM   85  H30 UNL     1       4.637  -5.071   1.665  1.00  0.00           H  
HETATM   86  H31 UNL     1       3.470   0.359  -1.086  1.00  0.00           H  
HETATM   87  H32 UNL     1       3.061  -3.776  -2.926  1.00  0.00           H  
HETATM   88  H33 UNL     1       2.228  -2.742  -4.165  1.00  0.00           H  
HETATM   89  H34 UNL     1       4.282  -3.745  -5.106  1.00  0.00           H  
HETATM   90  H35 UNL     1       4.662  -1.964  -4.833  1.00  0.00           H  
HETATM   91  H36 UNL     1       5.256  -3.212  -3.715  1.00  0.00           H  
HETATM   92  H37 UNL     1      -1.284  -1.222  -0.014  1.00  0.00           H  
HETATM   93  H38 UNL     1       0.685  -4.151  -2.754  1.00  0.00           H  
HETATM   94  H39 UNL     1      -0.124  -3.005  -3.859  1.00  0.00           H  
HETATM   95  H40 UNL     1      -1.282  -5.532  -2.582  1.00  0.00           H  
HETATM   96  H41 UNL     1      -2.342  -4.220  -3.204  1.00  0.00           H  
HETATM   97  H42 UNL     1      -1.228  -5.047  -4.303  1.00  0.00           H  
HETATM   98  H43 UNL     1      -3.324   0.249  -1.746  1.00  0.00           H  
HETATM   99  H44 UNL     1      -4.878  -3.736  -3.384  1.00  0.00           H  
HETATM  100  H45 UNL     1      -6.316  -3.159  -2.449  1.00  0.00           H  
HETATM  101  H46 UNL     1      -4.466  -3.607  -0.436  1.00  0.00           H  
HETATM  102  H47 UNL     1      -5.744  -4.786  -1.035  1.00  0.00           H  
HETATM  103  H48 UNL     1      -4.023  -4.903  -1.611  1.00  0.00           H  
HETATM  104  H49 UNL     1      -4.318   0.845   0.270  1.00  0.00           H  
HETATM  105  H50 UNL     1      -4.494  -2.678   2.898  1.00  0.00           H  
HETATM  106  H51 UNL     1      -5.535  -1.483   3.807  1.00  0.00           H  
HETATM  107  H52 UNL     1      -6.314  -3.794   2.199  1.00  0.00           H  
HETATM  108  H53 UNL     1      -7.125  -2.296   1.580  1.00  0.00           H  
HETATM  109  H54 UNL     1      -7.267  -2.772   3.289  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3   59   60
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   61   62
CONECT    7    8   50   63
CONECT    8    9
CONECT    9   10   38   64
CONECT   10   11
CONECT   11   12   32   65
CONECT   12   13   19   66
CONECT   13   14   67   68
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   18   69   70
CONECT   18   71   72   73
CONECT   19   20
CONECT   20   21   26   74
CONECT   21   22
CONECT   22   23   23   24
CONECT   24   25   75   76
CONECT   25   77   78   79
CONECT   26   27   32   80
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31   81   82
CONECT   31   83   84   85
CONECT   32   33   86
CONECT   33   34
CONECT   34   35   35   36
CONECT   36   37   87   88
CONECT   37   89   90   91
CONECT   38   39   44   92
CONECT   39   40
CONECT   40   41   41   42
CONECT   42   43   93   94
CONECT   43   95   96   97
CONECT   44   45   50   98
CONECT   45   46
CONECT   46   47   47   48
CONECT   48   49   99  100
CONECT   49  101  102  103
CONECT   50   51  104
CONECT   51   52
CONECT   52   53   53   54
CONECT   54   55  105  106
CONECT   55  107  108  109
END

HMDB0240287
     RDKit          3D
Cellulose propionate
109110  0  0  0  0  0  0  0  0999 V2000
   -5.5835    5.9944    2.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2129    4.9763    1.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2322    4.0164    1.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8445    4.1584    3.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7094    2.9683    1.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782    2.1199    1.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2634    1.0235    0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6287    1.5923   -0.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622    0.6362   -0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260    0.4838   -0.2547 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4509    0.9429   -0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0253    2.0911   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463    3.2931   -1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556    4.4063   -0.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8308    5.5907   -1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5233    5.6163   -2.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3627    6.8069   -0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424    7.9294   -1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866    1.7891    0.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2528    0.6838    1.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6048    0.2890    1.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2299    0.3212    2.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5763    0.7220    3.6924 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6400   -0.0855    2.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0705    0.1182    4.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -0.4666    0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0647   -1.7266    0.8961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696   -2.6532    1.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765   -2.3716    1.9007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776   -4.0011    1.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1949   -4.1051    1.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897   -0.1434   -0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2833   -1.2613   -1.6759 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2495   -1.6508   -2.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2785   -0.9288   -2.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1368   -2.8103   -3.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3884   -2.9179   -4.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839   -0.6804   -0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353   -1.4905   -2.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484   -2.7371   -1.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4492   -3.0932   -0.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2651   -3.6268   -2.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347   -4.6713   -3.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0970   -0.4722   -0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7097   -1.7156   -1.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5315   -1.9737   -2.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7133   -1.0491   -3.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2139   -3.2614   -2.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8481   -4.1984   -1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4289    0.1821    0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7219   -0.8237    1.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9915   -0.9204    1.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8637   -0.0841    1.4773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3441   -1.9796    2.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5754   -2.7385    2.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9064    6.9343    1.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4479    5.6362    2.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7211    6.1731    3.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1099    4.4684    0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7564    5.5238    0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3617    1.5996    2.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605    2.6899    2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5332    0.4386    1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6788    1.0767   -1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200    1.2987   -1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3874    2.2835    0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0942    3.5508   -1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6867    3.0956   -1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561    7.1283    0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4186    6.5566   -0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    7.9830   -2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707    7.8792   -1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5125    8.8950   -0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160    0.9855    2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7526   -1.1930    2.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3450    0.4254    2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4827    1.1361    4.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7886   -0.6714    4.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1838    0.0374    5.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4693   -0.4134    1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697   -4.1233    2.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289   -4.7803    1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7924   -3.3128    1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2218   -3.9659    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366   -5.0715    1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4696    0.3591   -1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0605   -3.7759   -2.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284   -2.7423   -4.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2824   -3.7452   -5.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622   -1.9643   -4.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2562   -3.2115   -3.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2841   -1.2223   -0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850   -4.1508   -2.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242   -3.0055   -3.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2818   -5.5322   -2.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3424   -4.2201   -3.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2276   -5.0470   -4.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3244    0.2486   -1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8777   -3.7360   -3.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3158   -3.1592   -2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4656   -3.6070   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7437   -4.7858   -1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0229   -4.9035   -1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3179    0.8453    0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4939   -2.6778    2.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5354   -1.4826    3.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3140   -3.7942    2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1249   -2.2958    1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2673   -2.7719    3.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 12 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 20 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 26 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
  9 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 38 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 44 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 50  7  1  0
 32 11  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  0
  2 60  1  0
  6 61  1  0
  6 62  1  0
  7 63  1  0
  9 64  1  0
 11 65  1  0
 12 66  1  0
 13 67  1  0
 13 68  1  0
 17 69  1  0
 17 70  1  0
 18 71  1  0
 18 72  1  0
 18 73  1  0
 20 74  1  0
 24 75  1  0
 24 76  1  0
 25 77  1  0
 25 78  1  0
 25 79  1  0
 26 80  1  0
 30 81  1  0
 30 82  1  0
 31 83  1  0
 31 84  1  0
 31 85  1  0
 32 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  0
 37 90  1  0
 37 91  1  0
 38 92  1  0
 42 93  1  0
 42 94  1  0
 43 95  1  0
 43 96  1  0
 43 97  1  0
 44 98  1  0
 48 99  1  0
 48100  1  0
 49101  1  0
 49102  1  0
 49103  1  0
 50104  1  0
 54105  1  0
 54106  1  0
 55107  1  0
 55108  1  0
 55109  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cellulose propionic acid	Generator

Chemical Formula

C₃₆H₅₄O₁₉

Average Molecular Weight

790.809

Monoisotopic Molecular Weight

790.325929519

IUPAC Name

[4,5,6-tris(propanoyloxy)-3-{[3,4,5-tris(propanoyloxy)-6-[(propanoyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl propanoate

Traditional Name

[4,5,6-tris(propanoyloxy)-3-{[3,4,5-tris(propanoyloxy)-6-[(propanoyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl propanoate

CAS Registry Number

Not Available

SMILES

CCC(=O)OCC1OC(OC(=O)CC)C(OC(=O)CC)C(OC(=O)CC)C1OC1OC(COC(=O)CC)C(OC(=O)CC)C(OC(=O)CC)C1OC(=O)CC

InChI Identifier

InChI=1S/C36H54O19/c1-9-21(37)45-17-19-29(49-23(39)11-3)31(50-24(40)12-4)34(53-27(43)15-7)36(48-19)55-30-20(18-46-22(38)10-2)47-35(54-28(44)16-8)33(52-26(42)14-6)32(30)51-25(41)13-5/h19-20,29-36H,9-18H2,1-8H3

InChI Key

DQEFEBPAPFSJLV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Disaccharide
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

Not Available

Exogenous (HMDB: HMDB0240287)

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
logP	2.85	ALOGPS
logP	4.43	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	238.09 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	178.56 m³·mol⁻¹	ChemAxon
Polarizability	79.65 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M-H]-	246.586	31661259
AllCCS	[M+H]+	272.584	31661259
DeepCCS	[M+H]+	263.096	30932474
DeepCCS	[M-H]-	261.001	30932474
DeepCCS	[M-2H]-	294.24	30932474
DeepCCS	[M+Na]+	268.894	30932474
AllCCS	[M+H]+	272.6	32859911
AllCCS	[M+H-H2O]+	272.5	32859911
AllCCS	[M+NH4]+	272.6	32859911
AllCCS	[M+Na]+	272.6	32859911
AllCCS	[M-H]-	246.6	32859911
AllCCS	[M+Na-2H]-	251.1	32859911
AllCCS	[M+HCOO]-	256.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cellulose propionate	CCC(=O)OCC1OC(OC(=O)CC)C(OC(=O)CC)C(OC(=O)CC)C1OC1OC(COC(=O)CC)C(OC(=O)CC)C(OC(=O)CC)C1OC(=O)CC	6151.9	Standard polar	33892256
Cellulose propionate	CCC(=O)OCC1OC(OC(=O)CC)C(OC(=O)CC)C(OC(=O)CC)C1OC1OC(COC(=O)CC)C(OC(=O)CC)C(OC(=O)CC)C1OC(=O)CC	4070.1	Standard non polar	33892256
Cellulose propionate	CCC(=O)OCC1OC(OC(=O)CC)C(OC(=O)CC)C(OC(=O)CC)C1OC1OC(COC(=O)CC)C(OC(=O)CC)C(OC(=O)CC)C1OC(=O)CC	4495.4	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cellulose propionate 10V, Positive-QTOF	splash10-066r-3003100900-d53f9e88d03fca05a930	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cellulose propionate 20V, Positive-QTOF	splash10-0a5a-4009300300-4d8fba0c660c711cdf21	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cellulose propionate 40V, Positive-QTOF	splash10-0561-3009300400-3e113f65b38f5b2c6bef	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cellulose propionate 10V, Negative-QTOF	splash10-05ur-8000100900-e78423cc88a81c76d189	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cellulose propionate 20V, Negative-QTOF	splash10-00yi-9001340400-235138d2b40ee63d79bc	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cellulose propionate 40V, Negative-QTOF	splash10-00di-9011101100-c57e05c669cb8736032a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cellulose propionate 10V, Positive-QTOF	splash10-02tc-0000009800-f9bd38d117168d310bb7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cellulose propionate 20V, Positive-QTOF	splash10-08g0-3000009400-9c207cc13b1fb5637faf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cellulose propionate 40V, Positive-QTOF	splash10-03di-2001019500-748c9172c2c12a262db3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cellulose propionate 10V, Negative-QTOF	splash10-0a6r-0000009300-86e8f61a92aea681c5a8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cellulose propionate 20V, Negative-QTOF	splash10-00di-9000002300-420703076f575de492fd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cellulose propionate 40V, Negative-QTOF	splash10-0abc-9100008500-8e3ec0951f25a422eda0	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2341164

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3084040

PDB ID

Not Available

ChEBI ID

187170

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

Not Available

Showing metabocard for Cellulose propionate (HMDB0240287)

MOL for HMDB0240287 (Cellulose propionate)

3D MOL for HMDB0240287 (Cellulose propionate)

3D SDF for HMDB0240287 (Cellulose propionate)

3D-SDF for HMDB0240287 (Cellulose propionate)

PDB for HMDB0240287 (Cellulose propionate)

3D PDB for HMDB0240287 (Cellulose propionate)

SMILES for HMDB0240287 (Cellulose propionate)

INCHI for HMDB0240287 (Cellulose propionate)

Structure for HMDB0240287 (Cellulose propionate)

3D Structure for HMDB0240287 (Cellulose propionate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra