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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:05:11 UTC

Update Date

2022-03-07 02:53:41 UTC

HMDB ID

HMDB0033370

Secondary Accession Numbers

HMDB33370

Metabolite Identification

Common Name

Ethyl cellulose

Description

Ethyl cellulose is a stabiliser and thickener for foods. Diluent in food marking inks. Indirect additive arising by migration from paper/paperboard packaging Ethyl cellulose is a derivative of cellulose in which some of the hydroxyl groups on the repeating glucose units are converted into ethyl ether groups. The number of ethyl groups can vary depending on the manufacture.

Structure

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


  Mrv0541 05061307052D          

 31 32  0  0  0  0            999 V2000
    2.8579   -7.4250    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
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    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
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   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
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   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
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   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
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 14  1  0  0  0  0
 20 18  1  0  0  0  0
 21  9  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24  4  1  0  0  0  0
 24 15  1  0  0  0  0
 25  5  1  0  0  0  0
 25 20  1  0  0  0  0
 26  6  1  0  0  0  0
 26 10  1  0  0  0  0
 27  7  1  0  0  0  0
 27 17  1  0  0  0  0
 28  8  1  0  0  0  0
 28 18  1  0  0  0  0
 29 11  1  0  0  0  0
 29 19  1  0  0  0  0
 30 12  1  0  0  0  0
 30 20  1  0  0  0  0
 31 16  1  0  0  0  0
 31 19  1  0  0  0  0
M  END

HMDB0033370
     RDKit          3D
Ethyl cellulose
 69 70  0  0  0  0  0  0  0  0999 V2000
   -2.8396   -5.5110    0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1456   -4.2708    1.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149   -3.3744    0.2271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949   -2.1898    0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3081   -1.2900   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5585   -1.0074   -1.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3197   -0.2062   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6012   -0.0661   -0.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5801   -0.6030    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6738    1.1666   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734    1.2397    1.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993    2.3097    1.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4412    3.6530    1.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780    1.1362   -0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816    2.3635   -0.7332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5625    3.0319   -1.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155    3.3176   -2.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5693   -0.0134   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.0386   -0.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6633    0.1071    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252   -1.0504    0.4440 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6016   -0.9963   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013   -2.3861   -0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4457   -2.6962    1.0648 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6113   -0.0565    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4017    0.4579   -0.6744 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7554    0.2216   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8084    1.0484    0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5786    2.2042    0.9232 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5629    1.2886    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166    2.4769    0.5809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9275   -6.3153    1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2826   -5.8454   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8682   -5.2533    0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8002   -3.9184    2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1659   -4.6293    1.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289   -2.4585    0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8503   -1.7203    1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7169   -1.8416   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4384   -0.7259    0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5495   -0.4364   -0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4288   -1.6889    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6377   -0.1111    0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3441    1.9786   -0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937    2.2792    2.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8946    2.1570    2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8265    3.8280    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595    4.4131    2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676    3.8323    1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956    0.8677   -1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098    4.0189   -1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1512    2.5303   -2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700    2.4174   -3.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5213    3.9705   -3.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5503    3.9074   -2.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422    0.1284    0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777    0.2087    1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497   -0.7232   -1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638   -2.3571   -0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5012   -3.1306   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8608   -3.4176    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1750   -0.5690    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1208    0.6760    0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2970    0.6931   -1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0009   -0.8534   -0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5254    0.8043    2.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444    2.5367   -0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423    1.3754   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010    3.1053   -0.1517 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
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 18  5  1  0
 30 20  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  7 40  1  0
  9 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 20 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 25 62  1  0
 27 63  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 29 67  1  0
 30 68  1  0
 31 69  1  0
M  END


  Mrv0541 05061307052D          

 31 32  0  0  0  0            999 V2000
    2.8579   -7.4250    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
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    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
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   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
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   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
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   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
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 14  1  0  0  0  0
 20 18  1  0  0  0  0
 21  9  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24  4  1  0  0  0  0
 24 15  1  0  0  0  0
 25  5  1  0  0  0  0
 25 20  1  0  0  0  0
 26  6  1  0  0  0  0
 26 10  1  0  0  0  0
 27  7  1  0  0  0  0
 27 17  1  0  0  0  0
 28  8  1  0  0  0  0
 28 18  1  0  0  0  0
 29 11  1  0  0  0  0
 29 19  1  0  0  0  0
 30 12  1  0  0  0  0
 30 20  1  0  0  0  0
 31 16  1  0  0  0  0
 31 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033370

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOCC1OC(OC)C(OCC)C(OCC)C1OC1OC(CO)C(OC)C(O)C1O

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

> <INCHI_KEY>
ZZSNKZQZMQGXPY-UHFFFAOYSA-N

> <FORMULA>
C20H38O11

> <MOLECULAR_WEIGHT>
454.5091

> <EXACT_MASS>
454.241412058

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
48.29367441496237

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[4,5-diethoxy-2-(ethoxymethyl)-6-methoxyoxan-3-yl]oxy}-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
-0.4173184813333336

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.81986982716558

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.274753783213852

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981292469637137

> <JCHEM_POLAR_SURFACE_AREA>
134.53000000000003

> <JCHEM_REFRACTIVITY>
106.3385

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4,5-diethoxy-2-(ethoxymethyl)-6-methoxyoxan-3-yl]oxy}-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033370
     RDKit          3D
Ethyl cellulose
 69 70  0  0  0  0  0  0  0  0999 V2000
   -2.8396   -5.5110    0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1456   -4.2708    1.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149   -3.3744    0.2271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949   -2.1898    0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3081   -1.2900   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5585   -1.0074   -1.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3197   -0.2062   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6012   -0.0661   -0.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5801   -0.6030    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6738    1.1666   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734    1.2397    1.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993    2.3097    1.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4412    3.6530    1.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780    1.1362   -0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816    2.3635   -0.7332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5625    3.0319   -1.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155    3.3176   -2.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5693   -0.0134   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.0386   -0.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6633    0.1071    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252   -1.0504    0.4440 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6016   -0.9963   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013   -2.3861   -0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4457   -2.6962    1.0648 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6113   -0.0565    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4017    0.4579   -0.6744 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7554    0.2216   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8084    1.0484    0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5786    2.2042    0.9232 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5629    1.2886    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166    2.4769    0.5809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9275   -6.3153    1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2826   -5.8454   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8682   -5.2533    0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8002   -3.9184    2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1659   -4.6293    1.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289   -2.4585    0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8503   -1.7203    1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7169   -1.8416   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4384   -0.7259    0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5495   -0.4364   -0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4288   -1.6889    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6377   -0.1111    0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3441    1.9786   -0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937    2.2792    2.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8946    2.1570    2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8265    3.8280    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595    4.4131    2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676    3.8323    1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956    0.8677   -1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098    4.0189   -1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1512    2.5303   -2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700    2.4174   -3.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5213    3.9705   -3.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5503    3.9074   -2.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422    0.1284    0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777    0.2087    1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497   -0.7232   -1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638   -2.3571   -0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5012   -3.1306   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8608   -3.4176    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1750   -0.5690    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1208    0.6760    0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2970    0.6931   -1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0009   -0.8534   -0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5254    0.8043    2.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444    2.5367   -0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423    1.3754   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010    3.1053   -0.1517 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
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 18  5  1  0
 30 20  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  7 40  1  0
  9 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 20 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 25 62  1  0
 27 63  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 29 67  1  0
 30 68  1  0
 31 69  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3    8                                                            
CONECT    4   24                                                            
CONECT    5   25                                                            
CONECT    6    1   26                                                       
CONECT    7    2   27                                                       
CONECT    8    3   28                                                       
CONECT    9   11   21                                                       
CONECT   10   12   26                                                       
CONECT   11    9   15   29                                                  
CONECT   12   10   16   30                                                  
CONECT   13   14   15   22                                                  
CONECT   14   13   19   23                                                  
CONECT   15   11   13   24                                                  
CONECT   16   12   17   31                                                  
CONECT   17   16   18   27                                                  
CONECT   18   17   20   28                                                  
CONECT   19   14   29   31                                                  
CONECT   20   18   25   30                                                  
CONECT   21    9                                                            
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24    4   15                                                       
CONECT   25    5   20                                                       
CONECT   26    6   10                                                       
CONECT   27    7   17                                                       
CONECT   28    8   18                                                       
CONECT   29   11   19                                                       
CONECT   30   12   20                                                       
CONECT   31   16   19                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

COMPND    HMDB0033370
HETATM    1  C1  UNL     1      -2.840  -5.511   0.698  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.146  -4.271   1.273  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.015  -3.374   0.227  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.395  -2.190   0.611  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.308  -1.290  -0.606  1.00  0.00           C  
HETATM    6  O2  UNL     1      -2.559  -1.007  -1.114  1.00  0.00           O  
HETATM    7  C5  UNL     1      -3.320  -0.206  -0.286  1.00  0.00           C  
HETATM    8  O3  UNL     1      -4.601  -0.066  -0.812  1.00  0.00           O  
HETATM    9  C6  UNL     1      -5.580  -0.603   0.022  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.674   1.167  -0.050  1.00  0.00           C  
HETATM   11  O4  UNL     1      -2.273   1.240   1.280  1.00  0.00           O  
HETATM   12  C8  UNL     1      -2.799   2.310   1.956  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.441   3.653   1.386  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.378   1.136  -0.871  1.00  0.00           C  
HETATM   15  O5  UNL     1      -0.782   2.364  -0.733  1.00  0.00           O  
HETATM   16  C11 UNL     1      -0.562   3.032  -1.913  1.00  0.00           C  
HETATM   17  C12 UNL     1      -1.815   3.318  -2.696  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.569  -0.013  -0.312  1.00  0.00           C  
HETATM   19  O6  UNL     1       0.744  -0.039  -0.761  1.00  0.00           O  
HETATM   20  C14 UNL     1       1.663   0.107   0.294  1.00  0.00           C  
HETATM   21  O7  UNL     1       2.425  -1.050   0.444  1.00  0.00           O  
HETATM   22  C15 UNL     1       3.602  -0.996  -0.301  1.00  0.00           C  
HETATM   23  C16 UNL     1       4.201  -2.386  -0.272  1.00  0.00           C  
HETATM   24  O8  UNL     1       4.446  -2.696   1.065  1.00  0.00           O  
HETATM   25  C17 UNL     1       4.611  -0.056   0.331  1.00  0.00           C  
HETATM   26  O9  UNL     1       5.402   0.458  -0.674  1.00  0.00           O  
HETATM   27  C18 UNL     1       6.755   0.222  -0.479  1.00  0.00           C  
HETATM   28  C19 UNL     1       3.808   1.048   0.981  1.00  0.00           C  
HETATM   29  O10 UNL     1       4.579   2.204   0.923  1.00  0.00           O  
HETATM   30  C20 UNL     1       2.563   1.289   0.144  1.00  0.00           C  
HETATM   31  O11 UNL     1       2.017   2.477   0.581  1.00  0.00           O  
HETATM   32  H1  UNL     1      -2.927  -6.315   1.454  1.00  0.00           H  
HETATM   33  H2  UNL     1      -2.283  -5.845  -0.189  1.00  0.00           H  
HETATM   34  H3  UNL     1      -3.868  -5.253   0.362  1.00  0.00           H  
HETATM   35  H4  UNL     1      -2.800  -3.918   2.087  1.00  0.00           H  
HETATM   36  H5  UNL     1      -1.166  -4.629   1.658  1.00  0.00           H  
HETATM   37  H6  UNL     1      -0.329  -2.458   0.860  1.00  0.00           H  
HETATM   38  H7  UNL     1      -1.850  -1.720   1.484  1.00  0.00           H  
HETATM   39  H8  UNL     1      -0.717  -1.842  -1.362  1.00  0.00           H  
HETATM   40  H9  UNL     1      -3.438  -0.726   0.686  1.00  0.00           H  
HETATM   41  H10 UNL     1      -6.549  -0.436  -0.491  1.00  0.00           H  
HETATM   42  H11 UNL     1      -5.429  -1.689   0.188  1.00  0.00           H  
HETATM   43  H12 UNL     1      -5.638  -0.111   0.998  1.00  0.00           H  
HETATM   44  H13 UNL     1      -3.344   1.979  -0.349  1.00  0.00           H  
HETATM   45  H14 UNL     1      -2.394   2.279   2.992  1.00  0.00           H  
HETATM   46  H15 UNL     1      -3.895   2.157   2.042  1.00  0.00           H  
HETATM   47  H16 UNL     1      -2.827   3.828   0.373  1.00  0.00           H  
HETATM   48  H17 UNL     1      -2.959   4.413   2.038  1.00  0.00           H  
HETATM   49  H18 UNL     1      -1.368   3.832   1.515  1.00  0.00           H  
HETATM   50  H19 UNL     1      -1.596   0.868  -1.927  1.00  0.00           H  
HETATM   51  H20 UNL     1      -0.110   4.019  -1.659  1.00  0.00           H  
HETATM   52  H21 UNL     1       0.151   2.530  -2.585  1.00  0.00           H  
HETATM   53  H22 UNL     1      -2.270   2.417  -3.149  1.00  0.00           H  
HETATM   54  H23 UNL     1      -1.521   3.971  -3.554  1.00  0.00           H  
HETATM   55  H24 UNL     1      -2.550   3.907  -2.107  1.00  0.00           H  
HETATM   56  H25 UNL     1      -0.542   0.128   0.809  1.00  0.00           H  
HETATM   57  H26 UNL     1       1.078   0.209   1.240  1.00  0.00           H  
HETATM   58  H27 UNL     1       3.450  -0.723  -1.343  1.00  0.00           H  
HETATM   59  H28 UNL     1       5.164  -2.357  -0.792  1.00  0.00           H  
HETATM   60  H29 UNL     1       3.501  -3.131  -0.740  1.00  0.00           H  
HETATM   61  H30 UNL     1       3.861  -3.418   1.399  1.00  0.00           H  
HETATM   62  H31 UNL     1       5.175  -0.569   1.120  1.00  0.00           H  
HETATM   63  H32 UNL     1       7.121   0.676   0.472  1.00  0.00           H  
HETATM   64  H33 UNL     1       7.297   0.693  -1.339  1.00  0.00           H  
HETATM   65  H34 UNL     1       7.001  -0.853  -0.460  1.00  0.00           H  
HETATM   66  H35 UNL     1       3.525   0.804   2.009  1.00  0.00           H  
HETATM   67  H36 UNL     1       4.644   2.537  -0.004  1.00  0.00           H  
HETATM   68  H37 UNL     1       2.842   1.375  -0.930  1.00  0.00           H  
HETATM   69  H38 UNL     1       1.801   3.105  -0.152  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4
CONECT    4    5   37   38
CONECT    5    6   18   39
CONECT    6    7
CONECT    7    8   10   40
CONECT    8    9
CONECT    9   41   42   43
CONECT   10   11   14   44
CONECT   11   12
CONECT   12   13   45   46
CONECT   13   47   48   49
CONECT   14   15   18   50
CONECT   15   16
CONECT   16   17   51   52
CONECT   17   53   54   55
CONECT   18   19   56
CONECT   19   20
CONECT   20   21   30   57
CONECT   21   22
CONECT   22   23   25   58
CONECT   23   24   59   60
CONECT   24   61
CONECT   25   26   28   62
CONECT   26   27
CONECT   27   63   64   65
CONECT   28   29   30   66
CONECT   29   67
CONECT   30   31   68
CONECT   31   69
END

HMDB0033370
     RDKit          3D
Ethyl cellulose
 69 70  0  0  0  0  0  0  0  0999 V2000
   -2.8396   -5.5110    0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1456   -4.2708    1.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149   -3.3744    0.2271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949   -2.1898    0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3081   -1.2900   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5585   -1.0074   -1.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3197   -0.2062   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6012   -0.0661   -0.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5801   -0.6030    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6738    1.1666   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734    1.2397    1.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993    2.3097    1.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4412    3.6530    1.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780    1.1362   -0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816    2.3635   -0.7332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5625    3.0319   -1.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155    3.3176   -2.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5693   -0.0134   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.0386   -0.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6633    0.1071    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252   -1.0504    0.4440 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6016   -0.9963   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013   -2.3861   -0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4457   -2.6962    1.0648 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6113   -0.0565    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4017    0.4579   -0.6744 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7554    0.2216   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8084    1.0484    0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5786    2.2042    0.9232 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5629    1.2886    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166    2.4769    0.5809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9275   -6.3153    1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2826   -5.8454   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8682   -5.2533    0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8002   -3.9184    2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1659   -4.6293    1.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289   -2.4585    0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8503   -1.7203    1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7169   -1.8416   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4384   -0.7259    0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5495   -0.4364   -0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4288   -1.6889    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6377   -0.1111    0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3441    1.9786   -0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937    2.2792    2.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8946    2.1570    2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8265    3.8280    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595    4.4131    2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676    3.8323    1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956    0.8677   -1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098    4.0189   -1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1512    2.5303   -2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700    2.4174   -3.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5213    3.9705   -3.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5503    3.9074   -2.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422    0.1284    0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777    0.2087    1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497   -0.7232   -1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638   -2.3571   -0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5012   -3.1306   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8608   -3.4176    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1750   -0.5690    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1208    0.6760    0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2970    0.6931   -1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0009   -0.8534   -0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5254    0.8043    2.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444    2.5367   -0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423    1.3754   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010    3.1053   -0.1517 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
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 18  5  1  0
 30 20  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  7 40  1  0
  9 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 20 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 25 62  1  0
 27 63  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 29 67  1  0
 30 68  1  0
 31 69  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Ampacet e/c	HMDB
Aquacoat	HMDB, MeSH
Aquacoat ecd 30	HMDB
Aquacoat ecd 30FMC	HMDB
Cellulose ethyl	HMDB
Cellulose ethyl ether	HMDB
Cellulose ethylate	HMDB
Cellulose, ethyl ester	HMDB
Cellulose, ethyl ether	HMDB
Cellulose, triethyl ether	HMDB
ET 100 (cellulose derivative)	HMDB
Ethocel	HMDB
Ethocel 150	HMDB
Ethocel 890	HMDB
Ethocel e50	HMDB
Ethocel e7	HMDB
Ethocel med	HMDB
Ethocel N10	HMDB
Ethocel N200	HMDB
Ethocel N7	HMDB
Ethocel STD	HMDB
Ethylcellulose	HMDB
ETS	HMDB
Ets (polysaccharide)	HMDB
g 200 (Polysaccharide)	HMDB
g 50 (Polysaccharide)	HMDB
Nixon e/c	HMDB
SPT 50 CPS	HMDB
SPT 50CPS	HMDB
Surelease	HMDB, MeSH
T 100 (Polysaccharide)	HMDB
Triethyl cellulose	HMDB
Ethocel 7cp	MeSH
Ethyl cellulose	MeSH
Ethyl-cellulose	MeSH
Ethylcelluloses	MeSH

Chemical Formula

C₂₀H₃₈O₁₁

Average Molecular Weight

454.5091

Monoisotopic Molecular Weight

454.241412058

IUPAC Name

2-{[4,5-diethoxy-2-(ethoxymethyl)-6-methoxyoxan-3-yl]oxy}-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol

Traditional Name

2-{[4,5-diethoxy-2-(ethoxymethyl)-6-methoxyoxan-3-yl]oxy}-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol

CAS Registry Number

9004-57-3

SMILES

CCOCC1OC(OC)C(OCC)C(OCC)C1OC1OC(CO)C(OC)C(O)C1O

InChI Identifier

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

InChI Key

ZZSNKZQZMQGXPY-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Disaccharide
Oxane
Secondary alcohol
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

Cell membrane (HMDB: HMDB0033370)

Cellular substructure

Membrane (HMDB: HMDB0033370)

Source

Exogenous

Food

Food (HMDB: HMDB0033370)

Not Available

Nutrient (HMDB: HMDB0033370)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	151 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	5.9e-07 mg/mL at 25 °C	Not Available
LogP	5.50	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	17.8 g/L	ALOGPS
logP	0.16	ALOGPS
logP	-0.42	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	12.27	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	134.53 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	106.34 m³·mol⁻¹	ChemAxon
Polarizability	48.29 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	206.18	31661259
DarkChem	[M-H]-	195.371	31661259
DeepCCS	[M+H]+	201.616	30932474
DeepCCS	[M-H]-	198.904	30932474
DeepCCS	[M-2H]-	233.675	30932474
DeepCCS	[M+Na]+	209.234	30932474
AllCCS	[M+H]+	209.2	32859911
AllCCS	[M+H-H2O]+	207.2	32859911
AllCCS	[M+NH4]+	211.0	32859911
AllCCS	[M+Na]+	211.5	32859911
AllCCS	[M-H]-	202.8	32859911
AllCCS	[M+Na-2H]-	204.2	32859911
AllCCS	[M+HCOO]-	206.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl cellulose	CCOCC1OC(OC)C(OCC)C(OCC)C1OC1OC(CO)C(OC)C(O)C1O	2899.2	Standard polar	33892256
Ethyl cellulose	CCOCC1OC(OC)C(OCC)C(OCC)C1OC1OC(CO)C(OC)C(O)C1O	2714.4	Standard non polar	33892256
Ethyl cellulose	CCOCC1OC(OC)C(OCC)C(OCC)C1OC1OC(CO)C(OC)C(O)C1O	2786.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ethyl cellulose,1TMS,isomer #1	CCOCC1OC(OC)C(OCC)C(OCC)C1OC1OC(CO[Si](C)(C)C)C(OC)C(O)C1O	2817.1	Semi standard non polar	33892256
Ethyl cellulose,1TMS,isomer #2	CCOCC1OC(OC)C(OCC)C(OCC)C1OC1OC(CO)C(OC)C(O[Si](C)(C)C)C1O	2796.7	Semi standard non polar	33892256
Ethyl cellulose,1TMS,isomer #3	CCOCC1OC(OC)C(OCC)C(OCC)C1OC1OC(CO)C(OC)C(O)C1O[Si](C)(C)C	2792.1	Semi standard non polar	33892256
Ethyl cellulose,2TMS,isomer #1	CCOCC1OC(OC)C(OCC)C(OCC)C1OC1OC(CO[Si](C)(C)C)C(OC)C(O[Si](C)(C)C)C1O	2716.7	Semi standard non polar	33892256
Ethyl cellulose,2TMS,isomer #2	CCOCC1OC(OC)C(OCC)C(OCC)C1OC1OC(CO[Si](C)(C)C)C(OC)C(O)C1O[Si](C)(C)C	2695.3	Semi standard non polar	33892256
Ethyl cellulose,2TMS,isomer #3	CCOCC1OC(OC)C(OCC)C(OCC)C1OC1OC(CO)C(OC)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2703.2	Semi standard non polar	33892256
Ethyl cellulose,3TMS,isomer #1	CCOCC1OC(OC)C(OCC)C(OCC)C1OC1OC(CO[Si](C)(C)C)C(OC)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2629.3	Semi standard non polar	33892256
Ethyl cellulose,1TBDMS,isomer #1	CCOCC1OC(OC)C(OCC)C(OCC)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(OC)C(O)C1O	3060.2	Semi standard non polar	33892256
Ethyl cellulose,1TBDMS,isomer #2	CCOCC1OC(OC)C(OCC)C(OCC)C1OC1OC(CO)C(OC)C(O[Si](C)(C)C(C)(C)C)C1O	3044.7	Semi standard non polar	33892256
Ethyl cellulose,1TBDMS,isomer #3	CCOCC1OC(OC)C(OCC)C(OCC)C1OC1OC(CO)C(OC)C(O)C1O[Si](C)(C)C(C)(C)C	3046.7	Semi standard non polar	33892256
Ethyl cellulose,2TBDMS,isomer #1	CCOCC1OC(OC)C(OCC)C(OCC)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(OC)C(O[Si](C)(C)C(C)(C)C)C1O	3203.6	Semi standard non polar	33892256
Ethyl cellulose,2TBDMS,isomer #2	CCOCC1OC(OC)C(OCC)C(OCC)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(OC)C(O)C1O[Si](C)(C)C(C)(C)C	3193.3	Semi standard non polar	33892256
Ethyl cellulose,2TBDMS,isomer #3	CCOCC1OC(OC)C(OCC)C(OCC)C1OC1OC(CO)C(OC)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3211.8	Semi standard non polar	33892256
Ethyl cellulose,3TBDMS,isomer #1	CCOCC1OC(OC)C(OCC)C(OCC)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(OC)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3375.1	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 - Ethyl cellulose GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-5203900000-1640b2022a61d8638d93	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl cellulose GC-MS (3 TMS) - 70eV, Positive	splash10-056r-1310009000-fb1783ecfe053a1f108e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl 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 - Ethyl cellulose 10V, Positive-QTOF	splash10-056r-0090700000-ab88173b6401f35479ab	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl cellulose 20V, Positive-QTOF	splash10-0fb9-1190000000-1493c6c33ae0209e3989	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl cellulose 40V, Positive-QTOF	splash10-003s-2290000000-5b3f55bc2849ac20b7e3	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl cellulose 10V, Negative-QTOF	splash10-0ufr-1341900000-2ddef2dd62dad101199e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl cellulose 20V, Negative-QTOF	splash10-057j-5890400000-11aba1de048058babaed	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl cellulose 40V, Negative-QTOF	splash10-0005-9780000000-bb010c354aaa0b90d444	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl cellulose 10V, Positive-QTOF	splash10-0a4i-0010900000-966076506245a7c2ff2c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl cellulose 20V, Positive-QTOF	splash10-0a6r-1353900000-0b038cc483a0426d1bf7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl cellulose 40V, Positive-QTOF	splash10-000i-9213000000-770457cab83ba694b74e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl cellulose 10V, Negative-QTOF	splash10-0udi-0000900000-48fdcaddfc629c922442	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl cellulose 20V, Negative-QTOF	splash10-0zfr-4205900000-aff1c9869b349a755bba	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl cellulose 40V, Negative-QTOF	splash10-0a5a-8962100000-3f760232d0d28b443187	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011399

KNApSAcK ID

Not Available

Chemspider ID

21242876

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ethyl cellulose

METLIN ID

Not Available

PubChem Compound

24832091

PDB ID

Not Available

ChEBI ID

168398

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1022431

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 Ethyl cellulose (HMDB0033370)

MOL for HMDB0033370 (Ethyl cellulose)

3D MOL for HMDB0033370 (Ethyl cellulose)

3D SDF for HMDB0033370 (Ethyl cellulose)

3D-SDF for HMDB0033370 (Ethyl cellulose)

PDB for HMDB0033370 (Ethyl cellulose)

3D PDB for HMDB0033370 (Ethyl cellulose)

SMILES for HMDB0033370 (Ethyl cellulose)

INCHI for HMDB0033370 (Ethyl cellulose)

Structure for HMDB0033370 (Ethyl cellulose)

3D Structure for HMDB0033370 (Ethyl cellulose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra