Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:33:34 UTC

Update Date

2022-03-07 02:52:21 UTC

HMDB ID

HMDB0029925

Secondary Accession Numbers

HMDB29925

Metabolite Identification

Common Name

Methyl cellulose

Description

Methyl cellulose is a stabiliser, thickener and emulsifier for foodstuffs Different kinds of methyl cellulose can be prepared depending on the number of hydroxyl groups substituted. Cellulose is a polymer consisting of numerous linked glucose molecules, each of which exposes three hydroxyl groups. The Degree of Substitution (DS) of a given form of methyl cellulose is defined as the average number of substituted hydroxyl groups per glucose. The theoretical maximum is thus a DS of 3.0, however more typical values are 1.3 2.6. Methyl cellulose (or methylcellulose) is a chemical compound derived from cellulose. It is a hydrophilic white powder in pure form and dissolves in cold (but not in hot) water, forming a clear viscous solution or gel. It is sold under a variety of trade names and is used as a thickener and emulsifier in various food and cosmetic products, and also as a treatment of constipation. Like cellulose, it is not digestible, not toxic, and not allergenic

Structure

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


  Mrv0541 02241220562D          

 31 32  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  6  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  9 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
  3 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

HMDB0029925
     RDKit          3D
Methyl cellulose
 69 70  0  0  0  0  0  0  0  0999 V2000
   -4.7374    1.3572   -3.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0240    2.3162   -2.8028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426    1.9995   -2.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5834    0.7964   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2318    0.6547   -1.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707   -0.3305   -0.4536 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3639    0.0014    0.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3746   -0.8971   -0.1169 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9779   -1.4449    1.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642   -2.8758    1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0282   -3.4890    2.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3821   -3.5850    2.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3649   -1.3902    1.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6845   -0.0338    0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0088    0.1664    1.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1226    1.0374    2.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5199    0.3840   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427    1.7660   -0.6054 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3957    2.3731   -1.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3715   -0.3080   -1.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8842   -1.3326   -1.9060 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5477   -1.1334   -3.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133   -0.4080    0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8384   -1.2857    0.3899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9637   -2.3171    1.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458    0.9608    0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0305    1.2032    2.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5053    2.2773    2.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3932    1.0734   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3995    0.1325   -0.1126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6438    0.7025    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8091    0.4542   -2.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1778    1.1412   -4.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7391    1.7470   -3.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1688    1.8668   -3.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2852    2.9142   -2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0161   -0.0772   -2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9235   -1.3144   -0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308   -1.7627   -0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380   -0.9038    2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317   -2.9600    1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8478   -3.5080    0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838   -4.1349    1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8352   -2.6286    2.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6066   -4.2783    3.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9798    0.5565    1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5960    0.6885    3.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7686    2.0626    2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1980    1.1233    2.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5030    0.1618   -0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5224    1.9708   -2.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2387    3.4691   -1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3724    2.1977   -0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8317    0.3848   -1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364   -0.1796   -3.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248   -1.0529   -3.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8489   -1.9439   -3.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059   -0.7023    1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1884   -1.7998    2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8557   -2.9413    1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477   -2.8893    1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412    1.7070    0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4258    2.1597    2.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0248    2.3122    3.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7231    3.2531    2.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8193    2.0947   -0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9293    1.3027   -0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3777   -0.1333    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7465    1.2716    1.0032 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
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
  6 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 29  4  1  0
 20  8  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  6 38  1  6
  8 39  1  6
  9 40  1  0
 10 41  1  0
 10 42  1  0
 12 43  1  0
 12 44  1  0
 12 45  1  0
 14 46  1  0
 16 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 25 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 28 63  1  0
 28 64  1  0
 28 65  1  0
 29 66  1  0
 31 67  1  0
 31 68  1  0
 31 69  1  0
M  END


  Mrv0541 02241220562D          

 31 32  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  6  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  9 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
  3 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029925

> <DATABASE_NAME>
hmdb

> <SMILES>
COCC1O[C@@H](O[C@@H]2C(COC)OC(OC)C(OC)C2OC)C(OC)C(OC)C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C20H38O11/c1-21-9-11-13(23-3)15(24-4)18(27-7)20(30-11)31-14-12(10-22-2)29-19(28-8)17(26-6)16(14)25-5/h11-20H,9-10H2,1-8H3/t11?,12?,13?,14-,15?,16?,17?,18?,19?,20+/m1/s1

> <INCHI_KEY>
YLGXILFCIXHCMC-JHGZEJCSSA-N

> <FORMULA>
C20H38O11

> <MOLECULAR_WEIGHT>
454.5091

> <EXACT_MASS>
454.241412058

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
47.75994073623606

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6S)-3,4,5-trimethoxy-2-(methoxymethyl)-6-{[(3R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxy}oxane

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
0.44163716566666533

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.267217342475703

> <JCHEM_POLAR_SURFACE_AREA>
101.53000000000003

> <JCHEM_REFRACTIVITY>
106.34629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S)-3,4,5-trimethoxy-2-(methoxymethyl)-6-{[(3R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxy}oxane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029925
     RDKit          3D
Methyl cellulose
 69 70  0  0  0  0  0  0  0  0999 V2000
   -4.7374    1.3572   -3.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0240    2.3162   -2.8028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426    1.9995   -2.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5834    0.7964   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2318    0.6547   -1.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707   -0.3305   -0.4536 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3639    0.0014    0.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3746   -0.8971   -0.1169 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9779   -1.4449    1.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642   -2.8758    1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0282   -3.4890    2.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3821   -3.5850    2.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3649   -1.3902    1.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6845   -0.0338    0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0088    0.1664    1.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1226    1.0374    2.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5199    0.3840   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427    1.7660   -0.6054 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3957    2.3731   -1.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3715   -0.3080   -1.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8842   -1.3326   -1.9060 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5477   -1.1334   -3.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133   -0.4080    0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8384   -1.2857    0.3899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9637   -2.3171    1.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458    0.9608    0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0305    1.2032    2.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5053    2.2773    2.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3932    1.0734   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3995    0.1325   -0.1126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6438    0.7025    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8091    0.4542   -2.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1778    1.1412   -4.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7391    1.7470   -3.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1688    1.8668   -3.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2852    2.9142   -2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0161   -0.0772   -2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9235   -1.3144   -0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308   -1.7627   -0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380   -0.9038    2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317   -2.9600    1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8478   -3.5080    0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838   -4.1349    1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8352   -2.6286    2.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6066   -4.2783    3.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9798    0.5565    1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5960    0.6885    3.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7686    2.0626    2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1980    1.1233    2.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5030    0.1618   -0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5224    1.9708   -2.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2387    3.4691   -1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3724    2.1977   -0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8317    0.3848   -1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364   -0.1796   -3.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248   -1.0529   -3.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8489   -1.9439   -3.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059   -0.7023    1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1884   -1.7998    2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8557   -2.9413    1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477   -2.8893    1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412    1.7070    0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4258    2.1597    2.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0248    2.3122    3.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7231    3.2531    2.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8193    2.0947   -0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9293    1.3027   -0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3777   -0.1333    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7465    1.2716    1.0032 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
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
  6 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 29  4  1  0
 20  8  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  6 38  1  6
  8 39  1  6
  9 40  1  0
 10 41  1  0
 10 42  1  0
 12 43  1  0
 12 44  1  0
 12 45  1  0
 14 46  1  0
 16 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 25 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 28 63  1  0
 28 64  1  0
 28 65  1  0
 29 66  1  0
 31 67  1  0
 31 68  1  0
 31 69  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   29                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    5   10   26                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   23                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   13   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   11   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26    9   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26    3   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

COMPND    HMDB0029925
HETATM    1  C1  UNL     1      -4.737   1.357  -3.472  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.024   2.316  -2.803  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.743   2.000  -2.468  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.583   0.796  -1.561  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.232   0.655  -1.339  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.871  -0.330  -0.454  1.00  0.00           C  
HETATM    7  O3  UNL     1       0.364   0.001   0.040  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.375  -0.897  -0.117  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.978  -1.445   1.120  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.564  -2.876   1.328  1.00  0.00           C  
HETATM   11  O4  UNL     1       2.028  -3.489   2.452  1.00  0.00           O  
HETATM   12  C8  UNL     1       3.382  -3.585   2.598  1.00  0.00           C  
HETATM   13  O5  UNL     1       3.365  -1.390   1.011  1.00  0.00           O  
HETATM   14  C9  UNL     1       3.685  -0.034   0.956  1.00  0.00           C  
HETATM   15  O6  UNL     1       5.009   0.166   1.334  1.00  0.00           O  
HETATM   16  C10 UNL     1       5.123   1.037   2.398  1.00  0.00           C  
HETATM   17  C11 UNL     1       3.520   0.384  -0.476  1.00  0.00           C  
HETATM   18  O7  UNL     1       3.343   1.766  -0.605  1.00  0.00           O  
HETATM   19  C12 UNL     1       4.396   2.373  -1.275  1.00  0.00           C  
HETATM   20  C13 UNL     1       2.371  -0.308  -1.088  1.00  0.00           C  
HETATM   21  O8  UNL     1       2.884  -1.333  -1.906  1.00  0.00           O  
HETATM   22  C14 UNL     1       2.548  -1.133  -3.238  1.00  0.00           C  
HETATM   23  C15 UNL     1      -1.813  -0.408   0.732  1.00  0.00           C  
HETATM   24  O9  UNL     1      -2.838  -1.286   0.390  1.00  0.00           O  
HETATM   25  C16 UNL     1      -2.964  -2.317   1.321  1.00  0.00           C  
HETATM   26  C17 UNL     1      -2.446   0.961   0.858  1.00  0.00           C  
HETATM   27  O10 UNL     1      -3.030   1.203   2.062  1.00  0.00           O  
HETATM   28  C18 UNL     1      -2.505   2.277   2.758  1.00  0.00           C  
HETATM   29  C19 UNL     1      -3.393   1.073  -0.326  1.00  0.00           C  
HETATM   30  O11 UNL     1      -4.399   0.133  -0.113  1.00  0.00           O  
HETATM   31  C20 UNL     1      -5.644   0.702   0.078  1.00  0.00           C  
HETATM   32  H1  UNL     1      -4.809   0.454  -2.842  1.00  0.00           H  
HETATM   33  H2  UNL     1      -4.178   1.141  -4.426  1.00  0.00           H  
HETATM   34  H3  UNL     1      -5.739   1.747  -3.740  1.00  0.00           H  
HETATM   35  H4  UNL     1      -2.169   1.867  -3.420  1.00  0.00           H  
HETATM   36  H5  UNL     1      -2.285   2.914  -2.002  1.00  0.00           H  
HETATM   37  H6  UNL     1      -3.016  -0.077  -2.101  1.00  0.00           H  
HETATM   38  H7  UNL     1      -0.923  -1.314  -0.939  1.00  0.00           H  
HETATM   39  H8  UNL     1       0.931  -1.763  -0.655  1.00  0.00           H  
HETATM   40  H9  UNL     1       1.738  -0.904   2.049  1.00  0.00           H  
HETATM   41  H10 UNL     1       0.432  -2.960   1.316  1.00  0.00           H  
HETATM   42  H11 UNL     1       1.848  -3.508   0.426  1.00  0.00           H  
HETATM   43  H12 UNL     1       3.884  -4.135   1.749  1.00  0.00           H  
HETATM   44  H13 UNL     1       3.835  -2.629   2.845  1.00  0.00           H  
HETATM   45  H14 UNL     1       3.607  -4.278   3.482  1.00  0.00           H  
HETATM   46  H15 UNL     1       2.980   0.557   1.595  1.00  0.00           H  
HETATM   47  H16 UNL     1       4.596   0.689   3.306  1.00  0.00           H  
HETATM   48  H17 UNL     1       4.769   2.063   2.174  1.00  0.00           H  
HETATM   49  H18 UNL     1       6.198   1.123   2.654  1.00  0.00           H  
HETATM   50  H19 UNL     1       4.503   0.162  -0.974  1.00  0.00           H  
HETATM   51  H20 UNL     1       4.522   1.971  -2.307  1.00  0.00           H  
HETATM   52  H21 UNL     1       4.239   3.469  -1.258  1.00  0.00           H  
HETATM   53  H22 UNL     1       5.372   2.198  -0.749  1.00  0.00           H  
HETATM   54  H23 UNL     1       1.832   0.385  -1.761  1.00  0.00           H  
HETATM   55  H24 UNL     1       2.936  -0.180  -3.646  1.00  0.00           H  
HETATM   56  H25 UNL     1       1.425  -1.053  -3.333  1.00  0.00           H  
HETATM   57  H26 UNL     1       2.849  -1.944  -3.895  1.00  0.00           H  
HETATM   58  H27 UNL     1      -1.306  -0.702   1.667  1.00  0.00           H  
HETATM   59  H28 UNL     1      -3.188  -1.800   2.300  1.00  0.00           H  
HETATM   60  H29 UNL     1      -3.856  -2.941   1.123  1.00  0.00           H  
HETATM   61  H30 UNL     1      -2.048  -2.889   1.474  1.00  0.00           H  
HETATM   62  H31 UNL     1      -1.641   1.707   0.688  1.00  0.00           H  
HETATM   63  H32 UNL     1      -1.426   2.160   2.988  1.00  0.00           H  
HETATM   64  H33 UNL     1      -3.025   2.312   3.746  1.00  0.00           H  
HETATM   65  H34 UNL     1      -2.723   3.253   2.275  1.00  0.00           H  
HETATM   66  H35 UNL     1      -3.819   2.095  -0.295  1.00  0.00           H  
HETATM   67  H36 UNL     1      -5.929   1.303  -0.830  1.00  0.00           H  
HETATM   68  H37 UNL     1      -6.378  -0.133   0.116  1.00  0.00           H  
HETATM   69  H38 UNL     1      -5.746   1.272   1.003  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3
CONECT    3    4   35   36
CONECT    4    5   29   37
CONECT    5    6
CONECT    6    7   23   38
CONECT    7    8
CONECT    8    9   20   39
CONECT    9   10   13   40
CONECT   10   11   41   42
CONECT   11   12
CONECT   12   43   44   45
CONECT   13   14
CONECT   14   15   17   46
CONECT   15   16
CONECT   16   47   48   49
CONECT   17   18   20   50
CONECT   18   19
CONECT   19   51   52   53
CONECT   20   21   54
CONECT   21   22
CONECT   22   55   56   57
CONECT   23   24   26   58
CONECT   24   25
CONECT   25   59   60   61
CONECT   26   27   29   62
CONECT   27   28
CONECT   28   63   64   65
CONECT   29   30   66
CONECT   30   31
CONECT   31   67   68   69
END

HMDB0029925
     RDKit          3D
Methyl cellulose
 69 70  0  0  0  0  0  0  0  0999 V2000
   -4.7374    1.3572   -3.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0240    2.3162   -2.8028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426    1.9995   -2.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5834    0.7964   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2318    0.6547   -1.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707   -0.3305   -0.4536 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3639    0.0014    0.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3746   -0.8971   -0.1169 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9779   -1.4449    1.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642   -2.8758    1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0282   -3.4890    2.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3821   -3.5850    2.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3649   -1.3902    1.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6845   -0.0338    0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0088    0.1664    1.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1226    1.0374    2.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5199    0.3840   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427    1.7660   -0.6054 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3957    2.3731   -1.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3715   -0.3080   -1.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8842   -1.3326   -1.9060 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5477   -1.1334   -3.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133   -0.4080    0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8384   -1.2857    0.3899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9637   -2.3171    1.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458    0.9608    0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0305    1.2032    2.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5053    2.2773    2.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3932    1.0734   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3995    0.1325   -0.1126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6438    0.7025    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8091    0.4542   -2.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1778    1.1412   -4.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7391    1.7470   -3.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1688    1.8668   -3.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2852    2.9142   -2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0161   -0.0772   -2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9235   -1.3144   -0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308   -1.7627   -0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380   -0.9038    2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317   -2.9600    1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8478   -3.5080    0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838   -4.1349    1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8352   -2.6286    2.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6066   -4.2783    3.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9798    0.5565    1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5960    0.6885    3.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7686    2.0626    2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1980    1.1233    2.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5030    0.1618   -0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5224    1.9708   -2.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2387    3.4691   -1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3724    2.1977   -0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8317    0.3848   -1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364   -0.1796   -3.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248   -1.0529   -3.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8489   -1.9439   -3.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059   -0.7023    1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1884   -1.7998    2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8557   -2.9413    1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477   -2.8893    1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412    1.7070    0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4258    2.1597    2.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0248    2.3122    3.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7231    3.2531    2.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8193    2.0947   -0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9293    1.3027   -0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3777   -0.1333    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7465    1.2716    1.0032 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
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
  6 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 29  4  1  0
 20  8  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  6 38  1  6
  8 39  1  6
  9 40  1  0
 10 41  1  0
 10 42  1  0
 12 43  1  0
 12 44  1  0
 12 45  1  0
 14 46  1  0
 16 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 25 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 28 63  1  0
 28 64  1  0
 28 65  1  0
 29 66  1  0
 31 67  1  0
 31 68  1  0
 31 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
e461	HMDB
FEMA 2696	HMDB
Cellulose, methyl	MeSH
Dacryolarmes	MeSH
Methyl cellulose	MeSH
Methylcellulose	MeSH
BFL	MeSH
Cellothyl	MeSH
Methocel	MeSH
Celevac	MeSH
Cellulone	MeSH
Citrucel	MeSH
Cologel	MeSH
Muciplasma	MeSH

Chemical Formula

C₂₀H₃₈O₁₁

Average Molecular Weight

454.5091

Monoisotopic Molecular Weight

454.241412058

IUPAC Name

(6S)-3,4,5-trimethoxy-2-(methoxymethyl)-6-{[(3R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxy}oxane

Traditional Name

(6S)-3,4,5-trimethoxy-2-(methoxymethyl)-6-{[(3R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxy}oxane

CAS Registry Number

9004-67-5

SMILES

COCC1O[C@@H](O[C@@H]2C(COC)OC(OC)C(OC)C2OC)C(OC)C(OC)C1OC

InChI Identifier

InChI=1S/C20H38O11/c1-21-9-11-13(23-3)15(24-4)18(27-7)20(30-11)31-14-12(10-22-2)29-19(28-8)17(26-6)16(14)25-5/h11-20H,9-10H2,1-8H3/t11?,12?,13?,14-,15?,16?,17?,18?,19?,20+/m1/s1

InChI Key

YLGXILFCIXHCMC-JHGZEJCSSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Disaccharide
Oxane
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Acetal
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Odor

odorless

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029925)
Cytoplasm (HMDB: HMDB0029925)

Source

Endogenous

Endogenous (HMDB: HMDB0029925)

Exogenous

Food

Food (HMDB: HMDB0029925)

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	33200 @ 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	3.03 g/L	ALOGPS
logP	0.15	ALOGPS
logP	0.44	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	101.53 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	106.35 m³·mol⁻¹	ChemAxon
Polarizability	47.76 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	202.171	31661259
DarkChem	[M-H]-	196.217	31661259
DeepCCS	[M+H]+	202.481	30932474
DeepCCS	[M-H]-	200.123	30932474
DeepCCS	[M-2H]-	233.943	30932474
DeepCCS	[M+Na]+	208.977	30932474
AllCCS	[M+H]+	207.6	32859911
AllCCS	[M+H-H2O]+	205.6	32859911
AllCCS	[M+NH4]+	209.4	32859911
AllCCS	[M+Na]+	209.9	32859911
AllCCS	[M-H]-	208.3	32859911
AllCCS	[M+Na-2H]-	210.0	32859911
AllCCS	[M+HCOO]-	212.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl cellulose	COCC1O[C@@H](O[C@@H]2C(COC)OC(OC)C(OC)C2OC)C(OC)C(OC)C1OC	2827.6	Standard polar	33892256
Methyl cellulose	COCC1O[C@@H](O[C@@H]2C(COC)OC(OC)C(OC)C2OC)C(OC)C(OC)C1OC	2254.3	Standard non polar	33892256
Methyl cellulose	COCC1O[C@@H](O[C@@H]2C(COC)OC(OC)C(OC)C2OC)C(OC)C(OC)C1OC	2557.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl cellulose GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-1614900000-0286c2f0fa8dbf8bce21	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl cellulose GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl cellulose 10V, Positive-QTOF	splash10-059i-0090600000-f8780a8e532e35c16f5d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl cellulose 20V, Positive-QTOF	splash10-052r-1190100000-307c6f2763eef187dd12	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl cellulose 40V, Positive-QTOF	splash10-059b-5690000000-a0f998789de3da13094d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl cellulose 10V, Negative-QTOF	splash10-0uki-0150900000-e72794ccda3591b7333b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl cellulose 20V, Negative-QTOF	splash10-00kr-1292200000-b200364e52accea08354	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl cellulose 40V, Negative-QTOF	splash10-000i-6981100000-3dba7080973c81b4e64b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl cellulose 10V, Negative-QTOF	splash10-0udi-1008900000-ce4647e7b2353d218ee5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl cellulose 20V, Negative-QTOF	splash10-0kmi-5253900000-5c8aae5520986f864f91	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl cellulose 40V, Negative-QTOF	splash10-0a4i-9643100000-f4e26fa1750d619731f2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl cellulose 10V, Positive-QTOF	splash10-0a4i-0000900000-7f82eb4547f4c9c3946f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl cellulose 20V, Positive-QTOF	splash10-059i-2294700000-85f764d74340ab7a3a3e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl cellulose 40V, Positive-QTOF	splash10-00kr-7946000000-eda15ba9fe6a25fc13b1	2021-09-24	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

FDB001184

KNApSAcK ID

Not Available

Chemspider ID

21241561

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Methyl cellulose

METLIN ID

Not Available

PubChem Compound

51063134

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1032661

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 Methyl cellulose (HMDB0029925)

MOL for HMDB0029925 (Methyl cellulose)

3D MOL for HMDB0029925 (Methyl cellulose)

3D SDF for HMDB0029925 (Methyl cellulose)

3D-SDF for HMDB0029925 (Methyl cellulose)

PDB for HMDB0029925 (Methyl cellulose)

3D PDB for HMDB0029925 (Methyl cellulose)

SMILES for HMDB0029925 (Methyl cellulose)

INCHI for HMDB0029925 (Methyl cellulose)

Structure for HMDB0029925 (Methyl cellulose)

3D Structure for HMDB0029925 (Methyl cellulose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra