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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:05:05 UTC

Update Date

2022-03-07 02:53:41 UTC

HMDB ID

HMDB0033369

Secondary Accession Numbers

HMDB33369

Metabolite Identification

Common Name

Hydroxypropyl methylcellulose

Description

Hydroxypropyl methylcellulose (HPMC or hypromellose) is a derivative of cellulose in which some of the hydroxyl groups in the repeating glucose units have been methoxylated or hydroxypropylated. HPMC is a thickening and binding agent approved for food use in the USA and the EU. As a food additive, HPMC is an emulsifier, thickening and suspending agent, and an alternative to animal gelatin. HPMC is used in deep fried batter. Its Codex Alimentarius code (E number) is E464. Since HPMC solution is a non-Newtonian solution and exhibits pseudoplastic behaviour (specifically, thixotropic behaviour) various test methods are available, and the results of different methods and viscometers do not necessarily correspond to each other. Due to viscometer acceptable ranges of error, the viscosity is typically given as a mean or as a range. The degree of substitution is the average level of methoxy substitution on the cellulose chain. Since there is a maximum of three possible sites of substitution with each cellulose molecule, this average value is a real number between 0 and 3. However, the degree of substitution is often expressed in percentages. Hypromellose (INN) is a semisynthetic, inert, viscoelastic polymer used as an ophthalmic lubricant, as well as an excipient and controlled-delivery component in oral medicaments, found in a variety of commercial products. Hypromellose is a solid and slightly off-white to beige powder and may be formed into granules. The compound forms colloids when dissolved in water. Although non-toxic, it is combustible and can react vigorously with oxidizing agents. Hypromellose solutions were patented as a semisynthetic substitute for tear-film. Its molecular structure is predicated upon a base celluloid compound that is highly water-soluble. Post-application, celluloid attributes of good water-solubility reportedly aid in visual clarity. When applied, a hypromellose solution acts to swell and absorb water, thereby expanding the thickness of the tear-film. Hypromellose augmentation therefore results in extended lubricant time presence on the cornea, which theoretically results in decreased eye irritation, especially in dry climates, home, or work environments. On a molecular level, this polymer contains beta-linked D-glucose units that remain metabolically intact for days to weeks. On a manufacturing note, since hypromellose is a vegetarian substitute for gelatin, it is slightly more expensive to produce due to semisynthetic manufacturing processes. Aside from its widespread commercial and retail availability over the counter in a variety of products, hypromellose 2% solution has been documented to be used during surgery to aid in corneal protection and during orbital surgery (Wikipedia ).

Structure

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


  Mrv1652304041800102D          

 57 59  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 C   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 C   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
   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
 56 57  1  0  0  0  0
 48 52  1  0  0  0  0
 48 53  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  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  53  54  52  36  23  21  38  39  20
M  SAL   1  2  47  44
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

HMDB0033369
     RDKit          3D
Hydroxypropyl methylcellulose
103105  0  0  0  0  0  0  0  0999 V2000
    0.3101   -0.0766   -3.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484    0.8182   -2.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0531    1.4680   -1.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8202    0.5015   -0.8677 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0467   -0.1988   -0.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8485    0.4246    0.7847 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9746    0.9474    0.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932    0.2620    0.6167 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7236   -0.5318   -0.5402 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2881   -1.6693   -0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7266   -2.8350   -0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -3.7336   -1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062   -3.5284    0.4707 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7933    0.2752   -1.2117 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3380    1.5029   -1.6236 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032    1.6091   -3.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    0.4925   -0.1934 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8446   -0.5365   -0.2696 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1060   -0.0164   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0586   -0.3855    0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5511   -0.5268   -1.7708 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4255    0.4989    1.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613    1.1222    1.2042 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9759    1.2992    2.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0038    0.0265    3.2715 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0741    1.4444    1.5547 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4066    1.4501    2.9126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3980    1.0901    1.4133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0682    1.9239    2.2982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7141    1.2228    3.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687    1.5673    4.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0767    1.3823    3.3362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8710    1.2424   -0.0086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0452    0.5257   -0.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0943    1.1411   -0.6938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1579    1.3159    0.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0740    0.3219    0.1380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6269   -1.0567    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1615   -1.1393    1.8167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8187   -2.4159    2.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3890   -2.5352    2.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6042   -2.9036    3.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8717    0.3834   -1.1265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0147    1.1730   -1.0057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0235    0.8950   -2.2305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4418    0.4635   -3.4835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8701    1.5422   -4.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5492    0.6150   -2.0360 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8754    1.3137   -3.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759   -0.5019   -4.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2585   -0.9085   -3.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2765    0.5091   -4.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5453    2.2085   -1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7890    1.9724   -2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968   -0.2136   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -0.3719    1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8134   -0.5162    1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522   -0.8256   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9498   -2.5639   -1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9788   -4.6208   -0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819   -4.1409   -2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7183   -3.1873   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490   -4.4499    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1686   -0.3236   -2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9269    0.8056   -3.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5789    1.6100   -3.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213    2.6133   -3.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4345    1.4432   -0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1221    1.0822   -0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0102    0.2929    1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -1.4303    0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0936   -0.2719    0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2379   -1.4763   -1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1509    2.1095    0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917    1.8801    2.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054    1.8356    3.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5094   -0.0197    4.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2072    2.4845    1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6227    2.3603    3.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518    0.0332    1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023    0.1506    3.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6470    2.5485    4.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9757    1.5188    5.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4180    0.7975    4.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4626    1.4182    4.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8803    2.2601   -0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7401    2.2003   -0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8662    0.5771    0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5158   -1.7279    0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8723   -1.4844   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9637   -3.1573    1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7144   -2.0442    1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2560   -2.0465    3.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0948   -3.5936    2.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2630   -2.2612    3.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2211   -0.6711   -1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7463    0.8171   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1455    2.0231   -2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9829    2.2242   -4.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1494    1.2357   -5.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6405    2.1550   -3.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3907   -0.4397   -2.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9831    2.2729   -2.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  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
 11 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  6 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 37 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 45 48  1  0
 48 49  1  0
 33  4  1  0
 48 35  1  0
 23  8  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  6
  6 56  1  1
  8 57  1  1
  9 58  1  6
 11 59  1  0
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 12 61  1  0
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 17 68  1  6
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 26 78  1  6
 27 79  1  0
 28 80  1  1
 30 81  1  0
 31 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  0
 33 86  1  6
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 37 88  1  1
 38 89  1  0
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 41 92  1  0
 41 93  1  0
 41 94  1  0
 42 95  1  0
 43 96  1  6
 44 97  1  0
 45 98  1  6
 47 99  1  0
 47100  1  0
 47101  1  0
 48102  1  1
 49103  1  0
M  END


  Mrv1652304041800102D          

 57 59  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 C   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 C   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
   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
 56 57  1  0  0  0  0
 48 52  1  0  0  0  0
 48 53  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  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  53  54  52  36  23  21  38  39  20
M  SAL   1  2  47  44
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>
HMDB0033369

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H54O20/c1-11(31)41-10-16-18(35)23(39-6)19(36)27(46-16)49-22-17(9-38-5)47-28(20(37)24(22)42-12(2)32)48-21-15(8-30)45-29(44-14(4)34)26(40-7)25(21)43-13(3)33/h11-37H,8-10H2,1-7H3/t11?,12?,13?,14?,15-,16-,17-,18-,19-,20-,21-,22-,23+,24-,25+,26-,27+,28+,29-/m1/s1

> <INCHI_KEY>
VKXHPENDMSFNDF-LFNJRTATSA-N

> <FORMULA>
(C9H16O6)nC20H38O14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
-1.65

> <ALOGPS_LOGS>
-1.15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.10e+01 g/l

$$$$

HMDB0033369
     RDKit          3D
Hydroxypropyl methylcellulose
103105  0  0  0  0  0  0  0  0999 V2000
    0.3101   -0.0766   -3.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484    0.8182   -2.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0531    1.4680   -1.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8202    0.5015   -0.8677 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0467   -0.1988   -0.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8485    0.4246    0.7847 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9746    0.9474    0.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932    0.2620    0.6167 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7236   -0.5318   -0.5402 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2881   -1.6693   -0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7266   -2.8350   -0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -3.7336   -1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062   -3.5284    0.4707 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7933    0.2752   -1.2117 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3380    1.5029   -1.6236 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032    1.6091   -3.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    0.4925   -0.1934 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8446   -0.5365   -0.2696 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1060   -0.0164   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0586   -0.3855    0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5511   -0.5268   -1.7708 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4255    0.4989    1.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613    1.1222    1.2042 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9759    1.2992    2.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0038    0.0265    3.2715 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0741    1.4444    1.5547 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4066    1.4501    2.9126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3980    1.0901    1.4133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0682    1.9239    2.2982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7141    1.2228    3.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687    1.5673    4.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0767    1.3823    3.3362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8710    1.2424   -0.0086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0452    0.5257   -0.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0943    1.1411   -0.6938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1579    1.3159    0.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0740    0.3219    0.1380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6269   -1.0567    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1615   -1.1393    1.8167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8187   -2.4159    2.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3890   -2.5352    2.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6042   -2.9036    3.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8717    0.3834   -1.1265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0147    1.1730   -1.0057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0235    0.8950   -2.2305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4418    0.4635   -3.4835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8701    1.5422   -4.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5492    0.6150   -2.0360 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8754    1.3137   -3.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759   -0.5019   -4.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2585   -0.9085   -3.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2765    0.5091   -4.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5453    2.2085   -1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7890    1.9724   -2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968   -0.2136   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -0.3719    1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8134   -0.5162    1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522   -0.8256   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9498   -2.5639   -1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9788   -4.6208   -0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819   -4.1409   -2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7183   -3.1873   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490   -4.4499    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1686   -0.3236   -2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9269    0.8056   -3.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5789    1.6100   -3.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213    2.6133   -3.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4345    1.4432   -0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1221    1.0822   -0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0102    0.2929    1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -1.4303    0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0936   -0.2719    0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2379   -1.4763   -1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1509    2.1095    0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917    1.8801    2.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054    1.8356    3.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5094   -0.0197    4.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2072    2.4845    1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6227    2.3603    3.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518    0.0332    1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023    0.1506    3.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6470    2.5485    4.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9757    1.5188    5.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4180    0.7975    4.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4626    1.4182    4.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7401    2.2003   -0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8662    0.5771    0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5158   -1.7279    0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8723   -1.4844   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9637   -3.1573    1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7144   -2.0442    1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2560   -2.0465    3.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0948   -3.5936    2.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2630   -2.2612    3.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2211   -0.6711   -1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7463    0.8171   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1455    2.0231   -2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9829    2.2242   -4.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1494    1.2357   -5.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6405    2.1550   -3.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3907   -0.4397   -2.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9831    2.2729   -2.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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 48102  1  1
 49103  1  0
M  END

HEADER    PROTEIN                                 04-APR-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-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  C   UNK     0      30.275 -13.029   0.000  0.00  0.00           C+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  C     n     1      19.602 -11.455   0.000  0.00  0.00           C+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     n     1      19.643 -20.671   0.000  0.00  0.00           C+0
HETATM   53  O     n     1      22.310 -20.671   0.000  0.00  0.00           O+0
HETATM   54  H     n     1      22.310 -22.211   0.000  0.00  0.00           H+0
HETATM   55  C   UNK     0      27.606 -17.563   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      28.939 -15.254   0.000  0.00  0.00           O+0
HETATM   57  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   55   56                                                  
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                                                            
CONECT   44   39                                                            
CONECT   45   28                                                            
CONECT   46   34                                                            
CONECT   47   36                                                            
CONECT   48   37   52   53                                                  
CONECT   49   42                                                            
CONECT   50   51   42                                                       
CONECT   51   50                                                            
CONECT   52   48                                                            
CONECT   53   54   48                                                       
CONECT   54   53                                                            
CONECT   55   15                                                            
CONECT   56   57   15                                                       
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

COMPND    HMDB0033369
HETATM    1  C1  UNL     1       0.310  -0.077  -3.455  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.848   0.818  -2.576  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.053   1.468  -1.743  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.820   0.502  -0.868  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.047  -0.199  -0.110  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.848   0.425   0.785  1.00  0.00           C  
HETATM    7  O3  UNL     1       1.975   0.947   0.156  1.00  0.00           O  
HETATM    8  C5  UNL     1       3.093   0.262   0.617  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.724  -0.532  -0.540  1.00  0.00           C  
HETATM   10  O4  UNL     1       4.288  -1.669  -0.002  1.00  0.00           O  
HETATM   11  C7  UNL     1       3.727  -2.835  -0.543  1.00  0.00           C  
HETATM   12  C8  UNL     1       4.765  -3.734  -1.179  1.00  0.00           C  
HETATM   13  O5  UNL     1       3.106  -3.528   0.471  1.00  0.00           O  
HETATM   14  C9  UNL     1       4.793   0.275  -1.212  1.00  0.00           C  
HETATM   15  O6  UNL     1       4.338   1.503  -1.624  1.00  0.00           O  
HETATM   16  C10 UNL     1       4.503   1.609  -3.006  1.00  0.00           C  
HETATM   17  C11 UNL     1       5.908   0.493  -0.193  1.00  0.00           C  
HETATM   18  O7  UNL     1       6.845  -0.536  -0.270  1.00  0.00           O  
HETATM   19  C12 UNL     1       8.106  -0.016  -0.544  1.00  0.00           C  
HETATM   20  C13 UNL     1       9.059  -0.386   0.570  1.00  0.00           C  
HETATM   21  O8  UNL     1       8.551  -0.527  -1.771  1.00  0.00           O  
HETATM   22  O9  UNL     1       5.426   0.499   1.097  1.00  0.00           O  
HETATM   23  C14 UNL     1       4.161   1.122   1.204  1.00  0.00           C  
HETATM   24  C15 UNL     1       3.976   1.299   2.718  1.00  0.00           C  
HETATM   25  O10 UNL     1       4.004   0.027   3.271  1.00  0.00           O  
HETATM   26  C16 UNL     1       0.074   1.444   1.555  1.00  0.00           C  
HETATM   27  O11 UNL     1       0.407   1.450   2.913  1.00  0.00           O  
HETATM   28  C17 UNL     1      -1.398   1.090   1.413  1.00  0.00           C  
HETATM   29  O12 UNL     1      -2.068   1.924   2.298  1.00  0.00           O  
HETATM   30  C18 UNL     1      -2.714   1.223   3.314  1.00  0.00           C  
HETATM   31  C19 UNL     1      -2.169   1.567   4.674  1.00  0.00           C  
HETATM   32  O13 UNL     1      -4.077   1.382   3.336  1.00  0.00           O  
HETATM   33  C20 UNL     1      -1.871   1.242  -0.009  1.00  0.00           C  
HETATM   34  O14 UNL     1      -3.045   0.526  -0.126  1.00  0.00           O  
HETATM   35  C21 UNL     1      -4.094   1.141  -0.694  1.00  0.00           C  
HETATM   36  O15 UNL     1      -5.158   1.316   0.176  1.00  0.00           O  
HETATM   37  C22 UNL     1      -6.074   0.322   0.138  1.00  0.00           C  
HETATM   38  C23 UNL     1      -5.627  -1.057   0.505  1.00  0.00           C  
HETATM   39  O16 UNL     1      -5.162  -1.139   1.817  1.00  0.00           O  
HETATM   40  C24 UNL     1      -4.819  -2.416   2.181  1.00  0.00           C  
HETATM   41  C25 UNL     1      -3.389  -2.535   2.638  1.00  0.00           C  
HETATM   42  O17 UNL     1      -5.604  -2.904   3.230  1.00  0.00           O  
HETATM   43  C26 UNL     1      -6.872   0.383  -1.126  1.00  0.00           C  
HETATM   44  O18 UNL     1      -8.015   1.173  -1.006  1.00  0.00           O  
HETATM   45  C27 UNL     1      -6.024   0.895  -2.230  1.00  0.00           C  
HETATM   46  O19 UNL     1      -6.442   0.464  -3.484  1.00  0.00           O  
HETATM   47  C28 UNL     1      -6.870   1.542  -4.271  1.00  0.00           C  
HETATM   48  C29 UNL     1      -4.549   0.615  -2.036  1.00  0.00           C  
HETATM   49  O20 UNL     1      -3.875   1.314  -3.030  1.00  0.00           O  
HETATM   50  H1  UNL     1       1.176  -0.502  -4.046  1.00  0.00           H  
HETATM   51  H2  UNL     1      -0.259  -0.909  -3.036  1.00  0.00           H  
HETATM   52  H3  UNL     1      -0.277   0.509  -4.207  1.00  0.00           H  
HETATM   53  H4  UNL     1       0.545   2.208  -1.179  1.00  0.00           H  
HETATM   54  H5  UNL     1      -0.789   1.972  -2.420  1.00  0.00           H  
HETATM   55  H6  UNL     1      -1.397  -0.214  -1.519  1.00  0.00           H  
HETATM   56  H7  UNL     1       1.182  -0.372   1.513  1.00  0.00           H  
HETATM   57  H8  UNL     1       2.813  -0.516   1.382  1.00  0.00           H  
HETATM   58  H9  UNL     1       2.952  -0.826  -1.285  1.00  0.00           H  
HETATM   59  H10 UNL     1       2.950  -2.564  -1.292  1.00  0.00           H  
HETATM   60  H11 UNL     1       4.979  -4.621  -0.532  1.00  0.00           H  
HETATM   61  H12 UNL     1       4.382  -4.141  -2.146  1.00  0.00           H  
HETATM   62  H13 UNL     1       5.718  -3.187  -1.296  1.00  0.00           H  
HETATM   63  H14 UNL     1       2.849  -4.450   0.223  1.00  0.00           H  
HETATM   64  H15 UNL     1       5.169  -0.324  -2.068  1.00  0.00           H  
HETATM   65  H16 UNL     1       3.927   0.806  -3.522  1.00  0.00           H  
HETATM   66  H17 UNL     1       5.579   1.610  -3.290  1.00  0.00           H  
HETATM   67  H18 UNL     1       4.121   2.613  -3.294  1.00  0.00           H  
HETATM   68  H19 UNL     1       6.434   1.443  -0.370  1.00  0.00           H  
HETATM   69  H20 UNL     1       8.122   1.082  -0.646  1.00  0.00           H  
HETATM   70  H21 UNL     1       9.010   0.293   1.427  1.00  0.00           H  
HETATM   71  H22 UNL     1       8.883  -1.430   0.908  1.00  0.00           H  
HETATM   72  H23 UNL     1      10.094  -0.272   0.135  1.00  0.00           H  
HETATM   73  H24 UNL     1       8.238  -1.476  -1.858  1.00  0.00           H  
HETATM   74  H25 UNL     1       4.151   2.110   0.744  1.00  0.00           H  
HETATM   75  H26 UNL     1       3.092   1.880   2.960  1.00  0.00           H  
HETATM   76  H27 UNL     1       4.905   1.836   3.071  1.00  0.00           H  
HETATM   77  H28 UNL     1       4.509  -0.020   4.115  1.00  0.00           H  
HETATM   78  H29 UNL     1       0.207   2.484   1.141  1.00  0.00           H  
HETATM   79  H30 UNL     1       0.623   2.360   3.174  1.00  0.00           H  
HETATM   80  H31 UNL     1      -1.552   0.033   1.710  1.00  0.00           H  
HETATM   81  H32 UNL     1      -2.502   0.151   3.124  1.00  0.00           H  
HETATM   82  H33 UNL     1      -1.647   2.548   4.665  1.00  0.00           H  
HETATM   83  H34 UNL     1      -2.976   1.519   5.423  1.00  0.00           H  
HETATM   84  H35 UNL     1      -1.418   0.797   4.945  1.00  0.00           H  
HETATM   85  H36 UNL     1      -4.463   1.418   4.247  1.00  0.00           H  
HETATM   86  H37 UNL     1      -1.880   2.260  -0.384  1.00  0.00           H  
HETATM   87  H38 UNL     1      -3.740   2.200  -0.921  1.00  0.00           H  
HETATM   88  H39 UNL     1      -6.866   0.577   0.961  1.00  0.00           H  
HETATM   89  H40 UNL     1      -6.516  -1.728   0.438  1.00  0.00           H  
HETATM   90  H41 UNL     1      -4.872  -1.484  -0.176  1.00  0.00           H  
HETATM   91  H42 UNL     1      -4.964  -3.157   1.351  1.00  0.00           H  
HETATM   92  H43 UNL     1      -2.714  -2.044   1.939  1.00  0.00           H  
HETATM   93  H44 UNL     1      -3.256  -2.046   3.649  1.00  0.00           H  
HETATM   94  H45 UNL     1      -3.095  -3.594   2.816  1.00  0.00           H  
HETATM   95  H46 UNL     1      -6.263  -2.261   3.564  1.00  0.00           H  
HETATM   96  H47 UNL     1      -7.221  -0.671  -1.328  1.00  0.00           H  
HETATM   97  H48 UNL     1      -8.746   0.817  -1.542  1.00  0.00           H  
HETATM   98  H49 UNL     1      -6.145   2.023  -2.219  1.00  0.00           H  
HETATM   99  H50 UNL     1      -5.983   2.224  -4.363  1.00  0.00           H  
HETATM  100  H51 UNL     1      -7.149   1.236  -5.280  1.00  0.00           H  
HETATM  101  H52 UNL     1      -7.640   2.155  -3.756  1.00  0.00           H  
HETATM  102  H53 UNL     1      -4.391  -0.440  -2.216  1.00  0.00           H  
HETATM  103  H54 UNL     1      -3.983   2.273  -2.868  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3
CONECT    3    4   53   54
CONECT    4    5   33   55
CONECT    5    6
CONECT    6    7   26   56
CONECT    7    8
CONECT    8    9   23   57
CONECT    9   10   14   58
CONECT   10   11
CONECT   11   12   13   59
CONECT   12   60   61   62
CONECT   13   63
CONECT   14   15   17   64
CONECT   15   16
CONECT   16   65   66   67
CONECT   17   18   22   68
CONECT   18   19
CONECT   19   20   21   69
CONECT   20   70   71   72
CONECT   21   73
CONECT   22   23
CONECT   23   24   74
CONECT   24   25   75   76
CONECT   25   77
CONECT   26   27   28   78
CONECT   27   79
CONECT   28   29   33   80
CONECT   29   30
CONECT   30   31   32   81
CONECT   31   82   83   84
CONECT   32   85
CONECT   33   34   86
CONECT   34   35
CONECT   35   36   48   87
CONECT   36   37
CONECT   37   38   43   88
CONECT   38   39   89   90
CONECT   39   40
CONECT   40   41   42   91
CONECT   41   92   93   94
CONECT   42   95
CONECT   43   44   45   96
CONECT   44   97
CONECT   45   46   48   98
CONECT   46   47
CONECT   47   99  100  101
CONECT   48   49  102
CONECT   49  103
END

HMDB0033369
     RDKit          3D
Hydroxypropyl methylcellulose
103105  0  0  0  0  0  0  0  0999 V2000
    0.3101   -0.0766   -3.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484    0.8182   -2.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0531    1.4680   -1.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8202    0.5015   -0.8677 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0467   -0.1988   -0.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8485    0.4246    0.7847 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9746    0.9474    0.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932    0.2620    0.6167 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7236   -0.5318   -0.5402 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2881   -1.6693   -0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7266   -2.8350   -0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -3.7336   -1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062   -3.5284    0.4707 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7933    0.2752   -1.2117 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3380    1.5029   -1.6236 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032    1.6091   -3.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    0.4925   -0.1934 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8446   -0.5365   -0.2696 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1060   -0.0164   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0586   -0.3855    0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5511   -0.5268   -1.7708 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4255    0.4989    1.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613    1.1222    1.2042 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9759    1.2992    2.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0038    0.0265    3.2715 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0741    1.4444    1.5547 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4066    1.4501    2.9126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3980    1.0901    1.4133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0682    1.9239    2.2982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7141    1.2228    3.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687    1.5673    4.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0767    1.3823    3.3362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8710    1.2424   -0.0086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0452    0.5257   -0.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0943    1.1411   -0.6938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1579    1.3159    0.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0740    0.3219    0.1380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6269   -1.0567    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1615   -1.1393    1.8167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8187   -2.4159    2.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3890   -2.5352    2.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6042   -2.9036    3.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8717    0.3834   -1.1265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0147    1.1730   -1.0057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0235    0.8950   -2.2305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4418    0.4635   -3.4835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8701    1.5422   -4.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5492    0.6150   -2.0360 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8754    1.3137   -3.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759   -0.5019   -4.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2585   -0.9085   -3.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2765    0.5091   -4.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5453    2.2085   -1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7890    1.9724   -2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968   -0.2136   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -0.3719    1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8134   -0.5162    1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522   -0.8256   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9498   -2.5639   -1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9788   -4.6208   -0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819   -4.1409   -2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7183   -3.1873   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490   -4.4499    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1686   -0.3236   -2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9269    0.8056   -3.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5789    1.6100   -3.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213    2.6133   -3.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4345    1.4432   -0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1221    1.0822   -0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0102    0.2929    1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -1.4303    0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0936   -0.2719    0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2379   -1.4763   -1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1509    2.1095    0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917    1.8801    2.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054    1.8356    3.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5094   -0.0197    4.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2072    2.4845    1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6227    2.3603    3.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518    0.0332    1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023    0.1506    3.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6470    2.5485    4.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9757    1.5188    5.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4180    0.7975    4.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4626    1.4182    4.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8803    2.2601   -0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7401    2.2003   -0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8662    0.5771    0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5158   -1.7279    0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8723   -1.4844   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9637   -3.1573    1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7144   -2.0442    1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2560   -2.0465    3.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0948   -3.5936    2.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2630   -2.2612    3.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2211   -0.6711   -1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7463    0.8171   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1455    2.0231   -2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9829    2.2242   -4.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1494    1.2357   -5.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6405    2.1550   -3.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3907   -0.4397   -2.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9831    2.2729   -2.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  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
 11 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  6 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 37 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 45 48  1  0
 48 49  1  0
 33  4  1  0
 48 35  1  0
 23  8  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  6
  6 56  1  1
  8 57  1  1
  9 58  1  6
 11 59  1  0
 12 60  1  0
 12 61  1  0
 12 62  1  0
 13 63  1  0
 14 64  1  6
 16 65  1  0
 16 66  1  0
 16 67  1  0
 17 68  1  6
 19 69  1  0
 20 70  1  0
 20 71  1  0
 20 72  1  0
 21 73  1  0
 23 74  1  6
 24 75  1  0
 24 76  1  0
 25 77  1  0
 26 78  1  6
 27 79  1  0
 28 80  1  1
 30 81  1  0
 31 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  0
 33 86  1  6
 35 87  1  6
 37 88  1  1
 38 89  1  0
 38 90  1  0
 40 91  1  0
 41 92  1  0
 41 93  1  0
 41 94  1  0
 42 95  1  0
 43 96  1  6
 44 97  1  0
 45 98  1  6
 47 99  1  0
 47100  1  0
 47101  1  0
 48102  1  1
 49103  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
e464	HMDB
HPMC	HMDB
Hydroxypropyl methyl cellulose	HMDB
Hypromellose	HMDB
2-Hydroxypropyl methyl cellulose	HMDB
2-Hydroxypropyl methyl cellulose ether	HMDB
Cellulose, 2-hydroxypropyl methyl ether	HMDB
Cellulose hydroxypropyl methyl ether	HMDB
Hydroxypropyl methyl cellulose ether	HMDB

Chemical Formula

(C₉H₁₆O₆)nC₂₀H₃₈O₁₄

Average Molecular Weight

Not Available

Monoisotopic Molecular Weight

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

9004-65-3

SMILES

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

InChI Identifier

InChI=1S/C29H54O20/c1-11(31)41-10-16-18(35)23(39-6)19(36)27(46-16)49-22-17(9-38-5)47-28(20(37)24(22)42-12(2)32)48-21-15(8-30)45-29(44-14(4)34)26(40-7)25(21)43-13(3)33/h11-37H,8-10H2,1-7H3/t11?,12?,13?,14?,15-,16-,17-,18-,19-,20-,21-,22-,23+,24-,25+,26-,27+,28+,29-/m1/s1

InChI Key

VKXHPENDMSFNDF-LFNJRTATSA-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
Ether
Dialkyl ether
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033369)
Cytoplasm (HMDB: HMDB0033369)

Source

Exogenous

Exogenous (HMDB: HMDB0033369)

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	1000000 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	306 g/L	ALOGPS
logP	-1.6	ALOGPS
logS	-1.2	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]+	239.918	30932474
DeepCCS	[M-H]-	238.242	30932474
DeepCCS	[M-2H]-	272.274	30932474
DeepCCS	[M+Na]+	246.075	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.	3.03 minutes	32390414
Predicted by Siyang on May 30, 2022	11.4861 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.66 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	261.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2433.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	173.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	131.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	182.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	83.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	344.6 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	373.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	682.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	828.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	236.3 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	862.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	285.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	233.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	260.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	427.5 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	37.1 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 methylcellulose 10V, Positive-QTOF	splash10-0np1-0907056000-a20456a8c09062f2e0e8	2018-11-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxypropyl methylcellulose 20V, Positive-QTOF	splash10-002b-0904030000-a2fc428522b329eef9db	2018-11-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxypropyl methylcellulose 40V, Positive-QTOF	splash10-002b-0902010000-bd5b2cd78a9e5db6f93d	2018-11-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxypropyl methylcellulose 10V, Negative-QTOF	splash10-00di-3000028900-9af0144973cd0b692e77	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxypropyl methylcellulose 20V, Negative-QTOF	splash10-0cdi-9000014000-c1e8854cd7c384cc09d5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxypropyl methylcellulose 40V, Negative-QTOF	splash10-01ox-9201212000-1dab383e8f37579f2a31	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxypropyl methylcellulose 10V, Positive-QTOF	splash10-00di-0020012900-f00e5198f18dd504fd67	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxypropyl methylcellulose 20V, Positive-QTOF	splash10-0kms-3491645500-cdd62ce79d0dd5163861	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxypropyl methylcellulose 40V, Positive-QTOF	splash10-0002-9513001000-ed60b3eb37527c52ce7d	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

Cytoplasm
Extracellular

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

FDB011397

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Hypromellose

METLIN ID

Not Available

PubChem Compound

134159056

PDB ID

Not Available

ChEBI ID

30618

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1251061

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Hydroxypropyl methylcellulose (HMDB0033369)

MOL for HMDB0033369 (Hydroxypropyl methylcellulose)

3D MOL for HMDB0033369 (Hydroxypropyl methylcellulose)

3D SDF for HMDB0033369 (Hydroxypropyl methylcellulose)

3D-SDF for HMDB0033369 (Hydroxypropyl methylcellulose)

PDB for HMDB0033369 (Hydroxypropyl methylcellulose)

3D PDB for HMDB0033369 (Hydroxypropyl methylcellulose)

SMILES for HMDB0033369 (Hydroxypropyl methylcellulose)

INCHI for HMDB0033369 (Hydroxypropyl methylcellulose)

Structure for HMDB0033369 (Hydroxypropyl methylcellulose)

3D Structure for HMDB0033369 (Hydroxypropyl methylcellulose)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra