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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:49:15 UTC

Update Date

2022-03-07 02:53:19 UTC

HMDB ID

HMDB0032337

Secondary Accession Numbers

HMDB32337

Metabolite Identification

Common Name

Hydroxypropyl cellulose

Description

Hydroxypropyl cellulose (HPC) is a derivative of cellulose with both water solubility and organic solubility in which some of the hydroxyl groups in the repeating glucose units have been hydroxypropylated (Wikipedia ). Hydroxypropyl cellulose acts to stabilize and thicken the precorneal tear film and prolong the tear film breakup time which is usually accelerated in patients with dry eye states. Hydroxypropyl cellulose also acts to lubricate and protect the eye. Hydroxypropyl cellulose usually reduces the signs and symptoms resulting from moderate to severe dry eye syndromes such as conjunctival hyperemia, corneal and conjunctival staining with rose bengal, exudation, itching, burning, foreign body sensation, smarting, photophobia, dryness, and blurred or cloudy vision. Progressive visual deterioration which occurs in some patients may be retarded, halted, or sometimes reversed.

Structure

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


  Mrv1652304031823272D          

 60 62  0  0  0  0            999 V2000
   16.1922   -4.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7634   -4.5143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7634   -3.6893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3609   -6.9654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3651   -6.1403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6527   -5.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7940   -6.1477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7897   -6.9728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0816   -5.7315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0733   -7.3816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5106   -5.7389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5021   -7.3888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0689   -8.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6570   -4.8993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7812   -8.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5148   -4.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3736   -4.4904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2186   -6.9799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6443   -7.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5009   -8.6116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5009   -7.7866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9299   -7.7866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2154   -7.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9299   -8.6116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2154   -9.0241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6429   -7.7869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3573   -7.3743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9284   -7.3746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0719   -8.6116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3574   -9.0243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0719   -7.7868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6430   -8.6119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7864   -9.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3576   -9.8493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -9.0243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6442   -9.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2153   -9.8490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7864   -7.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7864   -6.5491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3572   -6.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427   -6.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427   -5.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9285   -9.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5009   -6.1366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2140   -7.7871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0722  -10.2616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6441   -9.8491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2153  -10.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3351   -4.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9063   -4.9121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9063   -4.0871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6102  -10.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1814  -10.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1814  -11.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5229  -11.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9517  -11.0737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9517  -11.8987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7887   -9.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5030   -8.1716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2175   -8.5841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
 10  4  1  0  0  0  0
  5  4  1  0  0  0  0
  9  5  1  0  0  0  0
  5  6  1  1  0  0  0
 14  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  1  0  0  0
  8 10  1  0  0  0  0
  8 12  1  6  0  0  0
 10 13  1  1  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 12 18  1  0  0  0  0
  4 19  1  6  0  0  0
 20 33  1  6  0  0  0
 21 20  1  0  0  0  0
 21 38  1  1  0  0  0
 22 19  1  1  0  0  0
 23 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 36  1  6  0  0  0
 25 20  1  0  0  0  0
 24 25  1  0  0  0  0
 25 37  1  1  0  0  0
 32 26  1  0  0  0  0
 27 26  1  0  0  0  0
 26 28  1  6  0  0  0
 31 27  1  0  0  0  0
 27 40  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 33  1  1  0  0  0
 30 32  1  0  0  0  0
 30 34  1  6  0  0  0
 32 35  1  1  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 35 43  1  0  0  0  0
 39 44  1  0  0  0  0
 28 45  1  0  0  0  0
 34 46  1  0  0  0  0
 36 47  1  0  0  0  0
 37 48  1  0  0  0  0
 50 51  1  0  0  0  0
 42 49  1  0  0  0  0
 42 50  1  0  0  0  0
 53 54  1  0  0  0  0
 43 52  1  0  0  0  0
 43 53  1  0  0  0  0
 56 57  1  0  0  0  0
 59 60  1  0  0  0  0
 48 55  1  0  0  0  0
 48 56  1  0  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
M  STY  1   1 SRU
M  SCN  1   1 HT 
M  SAL   1 15  19  22  24  25  37  48  56  57  55  36  47  23  21  38  39
M  SAL   1  2  44  20
M  SDI   1  4   10.4129   -9.1387   10.0005   -8.4242
M  SDI   1  4   12.7349   -6.8477   13.1438   -7.5642
M  SBL   1  2  17  18
M  SMT   1 n
M  END

HMDB0032337
     RDKit          3D
Hydroxypropyl cellulose
101103  0  0  0  0  0  0  0  0999 V2000
    8.8393   -0.4527    3.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6585   -1.3378    3.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431   -2.6801    3.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0808   -0.8465    2.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579   -0.4605    2.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1076    0.0729    1.0748 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7916    0.4333    1.3937 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1158    0.5506    0.1720 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7512    0.6767    0.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427   -0.3199   -0.3366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    0.2164   -1.3023 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4389   -0.2148   -2.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493    0.1835   -3.6774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385   -0.3903   -1.0954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003    0.0099    0.1282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8838   -0.8380    0.3327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0984   -0.1132    0.3855 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7546   -0.3958    1.7115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2629    0.5062    2.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7051    1.8006    2.7427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1236   -0.4772    1.6825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7713    0.3677    0.8060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7690    1.6952    1.1465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9865    2.2651    1.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1141    2.8172    2.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2957    3.2937    0.4877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2970    0.1834   -0.6220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3113   -0.3565   -1.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0429   -0.6344   -0.6877 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4730   -0.7072   -1.9266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3664   -2.0008   -2.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1376   -2.2518   -3.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0374   -2.3788   -2.6344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103   -0.2000    1.2423 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1876    1.0163    1.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788   -1.1356    0.6888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4188   -2.1028   -0.0493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546   -3.3893    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697   -4.1918   -0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9928    2.0111   -1.7229 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6467    2.6793   -1.4776 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1438    2.4059   -2.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2072    0.6446   -1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0396    1.3402   -3.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6827    2.8631   -4.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4117    3.4129   -3.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9833    4.2634   -3.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6566    3.6906   -2.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806    2.1285    1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2917    0.7155   -0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 22 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 15 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
  8 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 43 48  1  0
 48 49  1  0
 48  6  1  0
 36 10  1  0
 29 17  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  3 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  6
  8 58  1  6
 10 59  1  6
 11 60  1  6
 12 61  1  0
 12 62  1  0
 13 63  1  0
 15 64  1  6
 17 65  1  6
 18 66  1  1
 19 67  1  0
 19 68  1  0
 20 69  1  0
 22 70  1  6
 24 71  1  0
 25 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 27 76  1  6
 28 77  1  0
 29 78  1  1
 31 79  1  0
 32 80  1  0
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 32 82  1  0
 33 83  1  0
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 35 85  1  0
 36 86  1  1
 38 87  1  0
 39 88  1  0
 39 89  1  0
 39 90  1  0
 40 91  1  0
 41 92  1  1
 42 93  1  0
 43 94  1  6
 45 95  1  0
 46 96  1  0
 46 97  1  0
 46 98  1  0
 47 99  1  0
 48100  1  1
 49101  1  0
M  END


  Mrv1652304031823272D          

 60 62  0  0  0  0            999 V2000
   16.1922   -4.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7634   -4.5143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7634   -3.6893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3609   -6.9654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3651   -6.1403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6527   -5.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7940   -6.1477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7897   -6.9728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0816   -5.7315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0733   -7.3816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5106   -5.7389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5021   -7.3888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0689   -8.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6570   -4.8993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7812   -8.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5148   -4.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3736   -4.4904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2186   -6.9799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6443   -7.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5009   -8.6116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5009   -7.7866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9299   -7.7866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2154   -7.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9299   -8.6116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2154   -9.0241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6429   -7.7869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3573   -7.3743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9284   -7.3746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0719   -8.6116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3574   -9.0243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0719   -7.7868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6430   -8.6119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7864   -9.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3576   -9.8493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -9.0243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6442   -9.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2153   -9.8490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7864   -7.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7864   -6.5491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3572   -6.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427   -6.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427   -5.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9285   -9.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5009   -6.1366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2140   -7.7871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0722  -10.2616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6441   -9.8491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2153  -10.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3351   -4.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9063   -4.9121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9063   -4.0871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6102  -10.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1814  -10.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1814  -11.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5229  -11.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9517  -11.0737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9517  -11.8987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7887   -9.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5030   -8.1716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2175   -8.5841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
 10  4  1  0  0  0  0
  5  4  1  0  0  0  0
  9  5  1  0  0  0  0
  5  6  1  1  0  0  0
 14  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  1  0  0  0
  8 10  1  0  0  0  0
  8 12  1  6  0  0  0
 10 13  1  1  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 12 18  1  0  0  0  0
  4 19  1  6  0  0  0
 20 33  1  6  0  0  0
 21 20  1  0  0  0  0
 21 38  1  1  0  0  0
 22 19  1  1  0  0  0
 23 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 36  1  6  0  0  0
 25 20  1  0  0  0  0
 24 25  1  0  0  0  0
 25 37  1  1  0  0  0
 32 26  1  0  0  0  0
 27 26  1  0  0  0  0
 26 28  1  6  0  0  0
 31 27  1  0  0  0  0
 27 40  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 33  1  1  0  0  0
 30 32  1  0  0  0  0
 30 34  1  6  0  0  0
 32 35  1  1  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 35 43  1  0  0  0  0
 39 44  1  0  0  0  0
 28 45  1  0  0  0  0
 34 46  1  0  0  0  0
 36 47  1  0  0  0  0
 37 48  1  0  0  0  0
 50 51  1  0  0  0  0
 42 49  1  0  0  0  0
 42 50  1  0  0  0  0
 53 54  1  0  0  0  0
 43 52  1  0  0  0  0
 43 53  1  0  0  0  0
 56 57  1  0  0  0  0
 59 60  1  0  0  0  0
 48 55  1  0  0  0  0
 48 56  1  0  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
M  STY  1   1 SRU
M  SCN  1   1 HT 
M  SAL   1 15  19  22  24  25  37  48  56  57  55  36  47  23  21  38  39
M  SAL   1  2  44  20
M  SDI   1  4   10.4129   -9.1387   10.0005   -8.4242
M  SDI   1  4   12.7349   -6.8477   13.1438   -7.5642
M  SBL   1  2  17  18
M  SMT   1 n
M  END
> <DATABASE_ID>
HMDB0032337

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H52O21/c1-9(31)40-8-16-17(36)23(41-10(2)32)18(37)27(47-16)48-22-15(7-30)46-28(20(39)25(22)43-12(4)34)49-21-14(6-29)45-26(44-13(5)35)19(38)24(21)42-11(3)33/h9-39H,6-8H2,1-5H3/t9?,10?,11?,12?,13?,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24-,25-,26-,27+,28+/m1/s1

> <INCHI_KEY>
BNKFSWVSTAGGGC-BHSUFVBCSA-N

> <FORMULA>
(C8H14O6)nC20H38O15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
-2.30

> <ALOGPS_LOGS>
-0.83

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e+02 g/l

$$$$

HMDB0032337
     RDKit          3D
Hydroxypropyl cellulose
101103  0  0  0  0  0  0  0  0999 V2000
    8.8393   -0.4527    3.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6585   -1.3378    3.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431   -2.6801    3.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0808   -0.8465    2.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579   -0.4605    2.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1076    0.0729    1.0748 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7916    0.4333    1.3937 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1158    0.5506    0.1720 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7512    0.6767    0.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427   -0.3199   -0.3366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    0.2164   -1.3023 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4389   -0.2148   -2.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493    0.1835   -3.6774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385   -0.3903   -1.0954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003    0.0099    0.1282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8838   -0.8380    0.3327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0984   -0.1132    0.3855 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7546   -0.3958    1.7115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2629    0.5062    2.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7051    1.8006    2.7427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1236   -0.4772    1.6825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7713    0.3677    0.8060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7690    1.6952    1.1465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9865    2.2651    1.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1141    2.8172    2.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2957    3.2937    0.4877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2970    0.1834   -0.6220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3113   -0.3565   -1.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0429   -0.6344   -0.6877 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4730   -0.7072   -1.9266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3664   -2.0008   -2.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1376   -2.2518   -3.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0374   -2.3788   -2.6344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103   -0.2000    1.2423 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1876    1.0163    1.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788   -1.1356    0.6888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4188   -2.1028   -0.0493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546   -3.3893    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697   -4.1918   -0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -3.9679    0.7319 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585    1.7594   -0.5223 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9928    2.0111   -1.7229 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1321    1.5693   -0.8441 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6467    2.6793   -1.4776 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1438    2.4059   -2.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4909    3.2581   -3.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5047    2.7058   -2.7499 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402    1.2585    0.4772 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1492    0.8552    0.2052 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998   -1.1037    3.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1084    0.1891    2.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5572    0.1887    4.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9141   -1.3064    4.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5115   -3.1121    2.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1639   -1.3385    2.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6987    0.3039    3.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0383   -0.6975    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617   -0.3577   -0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328   -1.0408   -0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491    1.3140   -1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4134   -1.3420   -2.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4831    0.0470   -2.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703   -0.5744   -4.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0788    1.0837    0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8381    0.9396    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024   -1.4292    2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1782    0.4860    2.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6169    0.0152    3.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0060    2.3966    3.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8470    0.0480    0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7776    1.4995    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1683    2.8957    3.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4646    2.3042    3.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7303    3.8764    2.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4095    3.5528    0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0985    1.1911   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6276   -1.2372   -1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3059   -1.6784   -0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7951   -2.6802   -1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4237   -2.2850   -4.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6439   -3.2384   -3.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8572   -1.4330   -3.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9053   -2.7646   -3.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2507   -0.6663    2.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7722    1.7923    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9159   -1.5489    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5686   -3.4129    1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -4.0758   -0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023   -5.2194   -0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905   -3.7415   -1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206   -4.9548    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5138    2.6577    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2542    2.6505   -1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2072    0.6446   -1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0396    1.3402   -3.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6827    2.8631   -4.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4117    3.4129   -3.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9833    4.2634   -3.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6566    3.6906   -2.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806    2.1285    1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2917    0.7155   -0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
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 21 22  1  0
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 31 33  1  0
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  8 41  1  0
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 45 46  1  0
 45 47  1  0
 43 48  1  0
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 36 10  1  0
 29 17  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
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  6 57  1  6
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 47 99  1  0
 48100  1  1
 49101  1  0
M  END

HEADER    PROTEIN                                 03-APR-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-18         0                                  
HETATM    1  C   UNK     0      30.225  -8.427   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      27.558  -8.427   0.000  0.00  0.00           O+0
HETATM    3  H   UNK     0      27.558  -6.887   0.000  0.00  0.00           H+0
HETATM    4  C   UNK     0      24.940 -13.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.948 -11.462   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.618 -10.685   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.615 -11.476   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.607 -13.016   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      26.286 -10.699   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      26.270 -13.779   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      28.953 -10.713   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      28.937 -13.792   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      26.262 -15.319   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      23.626  -9.145   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      27.592 -16.096   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.961  -9.172   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0      24.964  -8.382   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0      30.275 -13.029   0.000  0.00  0.00           H+0
HETATM   19  O     n     1      23.603 -13.765   0.000  0.00  0.00           O+0
HETATM   20  C     n     1      19.602 -16.075   0.000  0.00  0.00           C+0
HETATM   21  C     n     1      19.602 -14.535   0.000  0.00  0.00           C+0
HETATM   22  C     n     1      22.269 -14.535   0.000  0.00  0.00           C+0
HETATM   23  O     n     1      20.935 -13.765   0.000  0.00  0.00           O+0
HETATM   24  C     n     1      22.269 -16.075   0.000  0.00  0.00           C+0
HETATM   25  C     n     1      20.935 -16.845   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.267 -14.536   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.600 -13.765   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.933 -13.766   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      16.934 -16.075   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.600 -16.845   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      16.934 -14.535   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      14.267 -16.076   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      18.268 -16.845   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      15.601 -18.385   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      12.933 -16.845   0.000  0.00  0.00           O+0
HETATM   36  O     n     1      23.603 -16.845   0.000  0.00  0.00           O+0
HETATM   37  O     n     1      20.935 -18.385   0.000  0.00  0.00           O+0
HETATM   38  C     n     1      18.268 -13.765   0.000  0.00  0.00           C+0
HETATM   39  O     n     1      18.268 -12.225   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      15.600 -12.225   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      14.266 -11.455   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      14.266  -9.915   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.933 -18.385   0.000  0.00  0.00           C+0
HETATM   44  H     n     1      19.602 -11.455   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      11.599 -14.536   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      16.935 -19.155   0.000  0.00  0.00           H+0
HETATM   47  H     n     1      23.602 -18.385   0.000  0.00  0.00           H+0
HETATM   48  C     n     1      20.935 -19.925   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      15.559  -9.169   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      12.892  -9.169   0.000  0.00  0.00           O+0
HETATM   51  H   UNK     0      12.892  -7.629   0.000  0.00  0.00           H+0
HETATM   52  C   UNK     0      14.206 -19.131   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      11.539 -19.131   0.000  0.00  0.00           O+0
HETATM   54  H   UNK     0      11.539 -20.671   0.000  0.00  0.00           H+0
HETATM   55  C     n     1      19.643 -20.671   0.000  0.00  0.00           C+0
HETATM   56  O     n     1      22.310 -20.671   0.000  0.00  0.00           O+0
HETATM   57  H     n     1      22.310 -22.211   0.000  0.00  0.00           H+0
HETATM   58  C   UNK     0      27.606 -17.563   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      28.939 -15.254   0.000  0.00  0.00           O+0
HETATM   60  H   UNK     0      30.273 -16.024   0.000  0.00  0.00           H+0
CONECT    1   16                                                            
CONECT    2    3   16                                                       
CONECT    3    2                                                            
CONECT    4   10    5   19                                                  
CONECT    5    4    9    6                                                  
CONECT    6    5   14                                                       
CONECT    7    8    9   11                                                  
CONECT    8    7   10   12                                                  
CONECT    9    5    7                                                       
CONECT   10    4    8   13                                                  
CONECT   11    7   16                                                       
CONECT   12    8   18                                                       
CONECT   13   10   15                                                       
CONECT   14    6   17                                                       
CONECT   15   13   58   59                                                  
CONECT   16   11    1    2                                                  
CONECT   17   14                                                            
CONECT   18   12                                                            
CONECT   19    4   22                                                       
CONECT   20   33   21   25                                                  
CONECT   21   20   38   23                                                  
CONECT   22   19   23   24                                                  
CONECT   23   21   22                                                       
CONECT   24   22   36   25                                                  
CONECT   25   20   24   37                                                  
CONECT   26   32   27   28                                                  
CONECT   27   26   31   40                                                  
CONECT   28   26   45                                                       
CONECT   29   30   31   33                                                  
CONECT   30   29   32   34                                                  
CONECT   31   27   29                                                       
CONECT   32   26   30   35                                                  
CONECT   33   20   29                                                       
CONECT   34   30   46                                                       
CONECT   35   32   43                                                       
CONECT   36   24   47                                                       
CONECT   37   25   48                                                       
CONECT   38   21   39                                                       
CONECT   39   38   44                                                       
CONECT   40   27   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   49   50                                                  
CONECT   43   35   52   53                                                  
CONECT   44   39                                                            
CONECT   45   28                                                            
CONECT   46   34                                                            
CONECT   47   36                                                            
CONECT   48   37   55   56                                                  
CONECT   49   42                                                            
CONECT   50   51   42                                                       
CONECT   51   50                                                            
CONECT   52   43                                                            
CONECT   53   54   43                                                       
CONECT   54   53                                                            
CONECT   55   48                                                            
CONECT   56   57   48                                                       
CONECT   57   56                                                            
CONECT   58   15                                                            
CONECT   59   60   15                                                       
CONECT   60   59                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  124    0
END

COMPND    HMDB0032337
HETATM    1  C1  UNL     1       8.839  -0.453   3.597  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.658  -1.338   3.262  1.00  0.00           C  
HETATM    3  O1  UNL     1       8.043  -2.680   3.140  1.00  0.00           O  
HETATM    4  O2  UNL     1       7.081  -0.847   2.093  1.00  0.00           O  
HETATM    5  C3  UNL     1       5.758  -0.461   2.310  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.108   0.073   1.075  1.00  0.00           C  
HETATM    7  O3  UNL     1       3.792   0.433   1.394  1.00  0.00           O  
HETATM    8  C5  UNL     1       3.116   0.551   0.172  1.00  0.00           C  
HETATM    9  O4  UNL     1       1.751   0.677   0.310  1.00  0.00           O  
HETATM   10  C6  UNL     1       1.043  -0.320  -0.337  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.000   0.216  -1.302  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.439  -0.215  -2.706  1.00  0.00           C  
HETATM   13  O5  UNL     1      -0.449   0.183  -3.677  1.00  0.00           O  
HETATM   14  O6  UNL     1      -1.238  -0.390  -1.095  1.00  0.00           O  
HETATM   15  C9  UNL     1      -1.800   0.010   0.128  1.00  0.00           C  
HETATM   16  O7  UNL     1      -2.884  -0.838   0.333  1.00  0.00           O  
HETATM   17  C10 UNL     1      -4.098  -0.113   0.385  1.00  0.00           C  
HETATM   18  C11 UNL     1      -4.755  -0.396   1.712  1.00  0.00           C  
HETATM   19  C12 UNL     1      -4.263   0.506   2.826  1.00  0.00           C  
HETATM   20  O8  UNL     1      -4.705   1.801   2.743  1.00  0.00           O  
HETATM   21  O9  UNL     1      -6.124  -0.477   1.682  1.00  0.00           O  
HETATM   22  C13 UNL     1      -6.771   0.368   0.806  1.00  0.00           C  
HETATM   23  O10 UNL     1      -6.769   1.695   1.147  1.00  0.00           O  
HETATM   24  C14 UNL     1      -7.986   2.265   1.401  1.00  0.00           C  
HETATM   25  C15 UNL     1      -8.114   2.817   2.803  1.00  0.00           C  
HETATM   26  O11 UNL     1      -8.296   3.294   0.488  1.00  0.00           O  
HETATM   27  C16 UNL     1      -6.297   0.183  -0.622  1.00  0.00           C  
HETATM   28  O12 UNL     1      -7.311  -0.356  -1.417  1.00  0.00           O  
HETATM   29  C17 UNL     1      -5.043  -0.634  -0.688  1.00  0.00           C  
HETATM   30  O13 UNL     1      -4.473  -0.707  -1.927  1.00  0.00           O  
HETATM   31  C18 UNL     1      -4.366  -2.001  -2.418  1.00  0.00           C  
HETATM   32  C19 UNL     1      -5.138  -2.252  -3.677  1.00  0.00           C  
HETATM   33  O14 UNL     1      -3.037  -2.379  -2.634  1.00  0.00           O  
HETATM   34  C20 UNL     1      -0.810  -0.200   1.242  1.00  0.00           C  
HETATM   35  O15 UNL     1      -0.188   1.016   1.516  1.00  0.00           O  
HETATM   36  C21 UNL     1       0.279  -1.136   0.689  1.00  0.00           C  
HETATM   37  O16 UNL     1      -0.419  -2.103  -0.049  1.00  0.00           O  
HETATM   38  C22 UNL     1      -0.155  -3.389   0.360  1.00  0.00           C  
HETATM   39  C23 UNL     1       0.370  -4.192  -0.825  1.00  0.00           C  
HETATM   40  O17 UNL     1      -1.369  -3.968   0.732  1.00  0.00           O  
HETATM   41  C24 UNL     1       3.658   1.759  -0.522  1.00  0.00           C  
HETATM   42  O18 UNL     1       2.993   2.011  -1.723  1.00  0.00           O  
HETATM   43  C25 UNL     1       5.132   1.569  -0.844  1.00  0.00           C  
HETATM   44  O19 UNL     1       5.647   2.679  -1.478  1.00  0.00           O  
HETATM   45  C26 UNL     1       6.144   2.406  -2.738  1.00  0.00           C  
HETATM   46  C27 UNL     1       5.491   3.258  -3.807  1.00  0.00           C  
HETATM   47  O20 UNL     1       7.505   2.706  -2.750  1.00  0.00           O  
HETATM   48  C28 UNL     1       5.840   1.259   0.477  1.00  0.00           C  
HETATM   49  O21 UNL     1       7.149   0.855   0.205  1.00  0.00           O  
HETATM   50  H1  UNL     1       9.700  -1.104   3.909  1.00  0.00           H  
HETATM   51  H2  UNL     1       9.108   0.189   2.728  1.00  0.00           H  
HETATM   52  H3  UNL     1       8.557   0.189   4.460  1.00  0.00           H  
HETATM   53  H4  UNL     1       6.914  -1.306   4.105  1.00  0.00           H  
HETATM   54  H5  UNL     1       7.512  -3.112   2.418  1.00  0.00           H  
HETATM   55  H6  UNL     1       5.164  -1.338   2.639  1.00  0.00           H  
HETATM   56  H7  UNL     1       5.699   0.304   3.102  1.00  0.00           H  
HETATM   57  H8  UNL     1       5.038  -0.697   0.265  1.00  0.00           H  
HETATM   58  H9  UNL     1       3.362  -0.358  -0.454  1.00  0.00           H  
HETATM   59  H10 UNL     1       1.733  -1.041  -0.846  1.00  0.00           H  
HETATM   60  H11 UNL     1      -0.049   1.314  -1.313  1.00  0.00           H  
HETATM   61  H12 UNL     1       0.413  -1.342  -2.672  1.00  0.00           H  
HETATM   62  H13 UNL     1       1.483   0.047  -2.911  1.00  0.00           H  
HETATM   63  H14 UNL     1      -0.870  -0.574  -4.163  1.00  0.00           H  
HETATM   64  H15 UNL     1      -2.079   1.084   0.094  1.00  0.00           H  
HETATM   65  H16 UNL     1      -3.838   0.940   0.245  1.00  0.00           H  
HETATM   66  H17 UNL     1      -4.402  -1.429   2.018  1.00  0.00           H  
HETATM   67  H18 UNL     1      -3.178   0.486   2.860  1.00  0.00           H  
HETATM   68  H19 UNL     1      -4.617   0.015   3.778  1.00  0.00           H  
HETATM   69  H20 UNL     1      -4.006   2.397   3.110  1.00  0.00           H  
HETATM   70  H21 UNL     1      -7.847   0.048   0.820  1.00  0.00           H  
HETATM   71  H22 UNL     1      -8.778   1.500   1.276  1.00  0.00           H  
HETATM   72  H23 UNL     1      -9.168   2.896   3.105  1.00  0.00           H  
HETATM   73  H24 UNL     1      -7.465   2.304   3.536  1.00  0.00           H  
HETATM   74  H25 UNL     1      -7.730   3.876   2.754  1.00  0.00           H  
HETATM   75  H26 UNL     1      -7.410   3.553   0.102  1.00  0.00           H  
HETATM   76  H27 UNL     1      -6.098   1.191  -1.039  1.00  0.00           H  
HETATM   77  H28 UNL     1      -7.628  -1.237  -1.035  1.00  0.00           H  
HETATM   78  H29 UNL     1      -5.306  -1.678  -0.352  1.00  0.00           H  
HETATM   79  H30 UNL     1      -4.795  -2.680  -1.634  1.00  0.00           H  
HETATM   80  H31 UNL     1      -4.424  -2.285  -4.551  1.00  0.00           H  
HETATM   81  H32 UNL     1      -5.644  -3.238  -3.691  1.00  0.00           H  
HETATM   82  H33 UNL     1      -5.857  -1.433  -3.925  1.00  0.00           H  
HETATM   83  H34 UNL     1      -2.905  -2.765  -3.536  1.00  0.00           H  
HETATM   84  H35 UNL     1      -1.251  -0.666   2.151  1.00  0.00           H  
HETATM   85  H36 UNL     1      -0.772   1.792   1.358  1.00  0.00           H  
HETATM   86  H37 UNL     1       0.916  -1.549   1.468  1.00  0.00           H  
HETATM   87  H38 UNL     1       0.569  -3.413   1.207  1.00  0.00           H  
HETATM   88  H39 UNL     1       1.462  -4.076  -0.819  1.00  0.00           H  
HETATM   89  H40 UNL     1       0.002  -5.219  -0.751  1.00  0.00           H  
HETATM   90  H41 UNL     1      -0.090  -3.741  -1.737  1.00  0.00           H  
HETATM   91  H42 UNL     1      -1.321  -4.955   0.798  1.00  0.00           H  
HETATM   92  H43 UNL     1       3.514   2.658   0.133  1.00  0.00           H  
HETATM   93  H44 UNL     1       2.254   2.651  -1.549  1.00  0.00           H  
HETATM   94  H45 UNL     1       5.207   0.645  -1.455  1.00  0.00           H  
HETATM   95  H46 UNL     1       6.040   1.340  -3.020  1.00  0.00           H  
HETATM   96  H47 UNL     1       5.683   2.863  -4.813  1.00  0.00           H  
HETATM   97  H48 UNL     1       4.412   3.413  -3.614  1.00  0.00           H  
HETATM   98  H49 UNL     1       5.983   4.263  -3.744  1.00  0.00           H  
HETATM   99  H50 UNL     1       7.657   3.691  -2.796  1.00  0.00           H  
HETATM  100  H51 UNL     1       5.881   2.129   1.141  1.00  0.00           H  
HETATM  101  H52 UNL     1       7.292   0.716  -0.770  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3    4   53
CONECT    3   54
CONECT    4    5
CONECT    5    6   55   56
CONECT    6    7   48   57
CONECT    7    8
CONECT    8    9   41   58
CONECT    9   10
CONECT   10   11   36   59
CONECT   11   12   14   60
CONECT   12   13   61   62
CONECT   13   63
CONECT   14   15
CONECT   15   16   34   64
CONECT   16   17
CONECT   17   18   29   65
CONECT   18   19   21   66
CONECT   19   20   67   68
CONECT   20   69
CONECT   21   22
CONECT   22   23   27   70
CONECT   23   24
CONECT   24   25   26   71
CONECT   25   72   73   74
CONECT   26   75
CONECT   27   28   29   76
CONECT   28   77
CONECT   29   30   78
CONECT   30   31
CONECT   31   32   33   79
CONECT   32   80   81   82
CONECT   33   83
CONECT   34   35   36   84
CONECT   35   85
CONECT   36   37   86
CONECT   37   38
CONECT   38   39   40   87
CONECT   39   88   89   90
CONECT   40   91
CONECT   41   42   43   92
CONECT   42   93
CONECT   43   44   48   94
CONECT   44   45
CONECT   45   46   47   95
CONECT   46   96   97   98
CONECT   47   99
CONECT   48   49  100
CONECT   49  101
END

HMDB0032337
     RDKit          3D
Hydroxypropyl cellulose
101103  0  0  0  0  0  0  0  0999 V2000
    8.8393   -0.4527    3.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6585   -1.3378    3.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431   -2.6801    3.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0808   -0.8465    2.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579   -0.4605    2.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1076    0.0729    1.0748 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7916    0.4333    1.3937 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1158    0.5506    0.1720 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7512    0.6767    0.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427   -0.3199   -0.3366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    0.2164   -1.3023 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4389   -0.2148   -2.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493    0.1835   -3.6774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385   -0.3903   -1.0954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003    0.0099    0.1282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8838   -0.8380    0.3327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0984   -0.1132    0.3855 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7546   -0.3958    1.7115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2629    0.5062    2.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7051    1.8006    2.7427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1236   -0.4772    1.6825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7713    0.3677    0.8060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7690    1.6952    1.1465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9865    2.2651    1.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1141    2.8172    2.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2957    3.2937    0.4877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2970    0.1834   -0.6220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3113   -0.3565   -1.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0429   -0.6344   -0.6877 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4730   -0.7072   -1.9266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3664   -2.0008   -2.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1376   -2.2518   -3.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0374   -2.3788   -2.6344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103   -0.2000    1.2423 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1876    1.0163    1.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788   -1.1356    0.6888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4188   -2.1028   -0.0493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546   -3.3893    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697   -4.1918   -0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -3.9679    0.7319 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585    1.7594   -0.5223 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9928    2.0111   -1.7229 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1321    1.5693   -0.8441 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6467    2.6793   -1.4776 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1438    2.4059   -2.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4909    3.2581   -3.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5047    2.7058   -2.7499 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402    1.2585    0.4772 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1492    0.8552    0.2052 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998   -1.1037    3.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1084    0.1891    2.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5572    0.1887    4.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9141   -1.3064    4.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5115   -3.1121    2.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1639   -1.3385    2.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6987    0.3039    3.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0383   -0.6975    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617   -0.3577   -0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328   -1.0408   -0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491    1.3140   -1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4134   -1.3420   -2.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4831    0.0470   -2.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703   -0.5744   -4.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0788    1.0837    0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8381    0.9396    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024   -1.4292    2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1782    0.4860    2.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6169    0.0152    3.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0060    2.3966    3.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8470    0.0480    0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7776    1.4995    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1683    2.8957    3.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4646    2.3042    3.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7303    3.8764    2.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4095    3.5528    0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0985    1.1911   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6276   -1.2372   -1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3059   -1.6784   -0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7951   -2.6802   -1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4237   -2.2850   -4.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6439   -3.2384   -3.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8572   -1.4330   -3.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9053   -2.7646   -3.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2507   -0.6663    2.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7722    1.7923    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9159   -1.5489    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5686   -3.4129    1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -4.0758   -0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023   -5.2194   -0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905   -3.7415   -1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206   -4.9548    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5138    2.6577    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2542    2.6505   -1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2072    0.6446   -1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0396    1.3402   -3.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6827    2.8631   -4.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4117    3.4129   -3.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9833    4.2634   -3.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6566    3.6906   -2.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806    2.1285    1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2917    0.7155   -0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 22 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 15 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
  8 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 43 48  1  0
 48 49  1  0
 48  6  1  0
 36 10  1  0
 29 17  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  3 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  6
  8 58  1  6
 10 59  1  6
 11 60  1  6
 12 61  1  0
 12 62  1  0
 13 63  1  0
 15 64  1  6
 17 65  1  6
 18 66  1  1
 19 67  1  0
 19 68  1  0
 20 69  1  0
 22 70  1  6
 24 71  1  0
 25 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 27 76  1  6
 28 77  1  0
 29 78  1  1
 31 79  1  0
 32 80  1  0
 32 81  1  0
 32 82  1  0
 33 83  1  0
 34 84  1  1
 35 85  1  0
 36 86  1  1
 38 87  1  0
 39 88  1  0
 39 89  1  0
 39 90  1  0
 40 91  1  0
 41 92  1  1
 42 93  1  0
 43 94  1  6
 45 95  1  0
 46 96  1  0
 46 97  1  0
 46 98  1  0
 47 99  1  0
 48100  1  1
 49101  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
HPC	HMDB
Hydroxypropyl cellulose ether	HMDB
Cellulose, 2-hydroxypropyl ether	HMDB
Cellulose hydroxypropyl ether	HMDB
2-Hydroxypropyl cellulose	HMDB
Oxypropylated cellulose	HMDB
Hyprolose	HMDB
Hydroxypropyl cellulose	HMDB

Chemical Formula

(C₈H₁₄O₆)nC₂₀H₃₈O₁₅

Average Molecular Weight

Not Available

Monoisotopic Molecular Weight

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

9004-64-2

SMILES

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

InChI Identifier

InChI=1S/C28H52O21/c1-9(31)40-8-16-17(36)23(41-10(2)32)18(37)27(47-16)48-22-15(7-30)46-28(20(39)25(22)43-12(4)34)49-21-14(6-29)45-26(44-13(5)35)19(38)24(21)42-11(3)33/h9-39H,6-8H2,1-5H3/t9?,10?,11?,12?,13?,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24-,25-,26-,27+,28+/m1/s1

InChI Key

BNKFSWVSTAGGGC-BHSUFVBCSA-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
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Odor

Odorless

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0032337)

Source

Exogenous

Exogenous (HMDB: HMDB0032337)

Endogenous

Endogenous (HMDB: HMDB0032337)

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	0.085 g/L	ALOGPS
logP	-2.3	ALOGPS
logS	-0.83	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]+	247.026	30932474
DeepCCS	[M-H]-	245.373	30932474
DeepCCS	[M-2H]-	279.408	30932474
DeepCCS	[M+Na]+	253.183	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.48 minutes	32390414
Predicted by Siyang on May 30, 2022	11.2526 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.18 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	416.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1571.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	199.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	84.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	195.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	79.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	377.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	362.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	836.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	726.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	134.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	823.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	271.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	269.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	358.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	614.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	203.0 seconds	40023050

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 - Hydroxypropyl cellulose 10V, Positive-QTOF	splash10-08fr-8080709500-aeb56a4bffcfa64a403d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxypropyl cellulose 20V, Positive-QTOF	splash10-0929-4090501000-bff5d717c97fcc339101	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxypropyl cellulose 40V, Positive-QTOF	splash10-0900-5090500000-4036e92d2fa527f51753	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxypropyl cellulose 10V, Negative-QTOF	splash10-08fr-9120207500-ad87ee723dc44412bb59	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxypropyl cellulose 20V, Negative-QTOF	splash10-08fr-9163304300-7b12801ae983b79c4624	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxypropyl cellulose 40V, Negative-QTOF	splash10-044i-5190201000-5d0fd1a89b9c7e7d92b7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxypropyl cellulose 10V, Negative-QTOF	splash10-0229-9100208800-c86e675302bdec075e82	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxypropyl cellulose 20V, Negative-QTOF	splash10-0006-8000009100-48783d2c3ecdc2b172ea	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxypropyl cellulose 40V, Negative-QTOF	splash10-06r6-9021301000-a48ff62e0f5d67a82741	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxypropyl cellulose 10V, Positive-QTOF	splash10-004i-0040202900-c95a487ad195500f128e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxypropyl cellulose 20V, Positive-QTOF	splash10-0ar1-1390402200-5f5b69a0e194511e8673	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxypropyl cellulose 40V, Positive-QTOF	splash10-052b-9840000000-7e2fa4948aaf7a9bbce1	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB009612

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Hydroxypropyl cellulose

METLIN ID

Not Available

PubChem Compound

134159055

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1251041

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Luchs JI, Nelinson DS, Macy JI: Efficacy of hydroxypropyl cellulose ophthalmic inserts (LACRISERT) in subsets of patients with dry eye syndrome: findings from a patient registry. Cornea. 2010 Dec;29(12):1417-27. doi: 10.1097/ICO.0b013e3181e3f05b. [PubMed:20847657 ]
McDonald M, D'Aversa G, Perry HD, Wittpenn JR, Nelinson DS: Correlating patient-reported response to hydroxypropyl cellulose ophthalmic insert (LACRISERT(R)) therapy with clinical outcomes: tools for predicting response. Curr Eye Res. 2010 Oct;35(10):880-7. doi: 10.3109/02713683.2010.495811. [PubMed:20858108 ]
Wander AH: Long-term use of hydroxypropyl cellulose ophthalmic insert to relieve symptoms of dry eye in a contact lens wearer: case-based experience. Eye Contact Lens. 2011 Jan;37(1):39-44. doi: 10.1097/ICL.0b013e3181f84f92. [PubMed:21178699 ]
(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for Hydroxypropyl cellulose (HMDB0032337)

MOL for HMDB0032337 (Hydroxypropyl cellulose)

3D MOL for HMDB0032337 (Hydroxypropyl cellulose)

3D SDF for HMDB0032337 (Hydroxypropyl cellulose)

3D-SDF for HMDB0032337 (Hydroxypropyl cellulose)

PDB for HMDB0032337 (Hydroxypropyl cellulose)

3D PDB for HMDB0032337 (Hydroxypropyl cellulose)

SMILES for HMDB0032337 (Hydroxypropyl cellulose)

INCHI for HMDB0032337 (Hydroxypropyl cellulose)

Structure for HMDB0032337 (Hydroxypropyl cellulose)

3D Structure for HMDB0032337 (Hydroxypropyl cellulose)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra