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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:48:26 UTC

Update Date

2022-03-07 02:53:16 UTC

HMDB ID

HMDB0032197

Secondary Accession Numbers

HMDB32197

Metabolite Identification

Common Name

Cellulose, microcrystalline

Description

Cellulose, microcrystalline, also known as ETHISPHERES250 or pharmacel 101, belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Cellulose, microcrystalline is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on Cellulose, microcrystalline.

Structure

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

HMDB0032197
     RDKit          3D
Cellulose, microcrystalline
 51 52  0  0  0  0  0  0  0  0999 V2000
   -5.8331    0.9532    1.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3579    0.4252    0.3310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9783    0.2713    0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4205    0.9980   -0.6477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0816    0.9965   -0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7677    1.4468   -2.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383    0.5797   -3.1407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530   -0.2660   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1303   -0.0388    0.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9641   -0.4907   -0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5561   -1.5093    0.0974 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5377   -1.1974    0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0132   -0.3014    2.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0181    0.0227    2.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598   -0.5468    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8194   -0.4296    0.9051 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8212   -1.1562    0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1187    0.7856   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1112    1.3566   -1.0904 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8595    0.6211   -1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1833    0.5177   -2.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212   -1.2504    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243   -1.0822    1.7303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6130   -1.1990    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9465   -1.5272   -1.1971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9338    1.0452    1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5242    0.3305    2.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3730    1.9597    1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5978    0.6123    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502    1.7977   -0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408    2.4493   -2.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670    1.4587   -2.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7979    0.4717   -3.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217   -0.7690   -1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324   -0.9358   -1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888   -2.1300    1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202    0.6176    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361   -0.8653    2.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944    0.9699    3.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8047   -1.1825   -0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5782   -2.2348    0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7798   -1.0761    0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0063   -0.7791   -0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562    1.4487    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9252    1.5738   -0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731    1.5700   -0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7822   -0.2957   -2.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159   -2.3122    0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5618   -0.1876    1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1249   -1.8556    0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8651   -1.1818   -1.3501 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
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  8 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24  3  1  0
 20 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
 10 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
M  END

  Mrv0541 05061306242D          

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    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
    0.7145   -2.8875    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   -3.7125    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    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
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    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
    0.7145   -6.1875    0.0000 O   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
   -0.7145   -0.4125    0.0000 O   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
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21  1  1  0  0  0  0
 21 11  1  0  0  0  0
 22  2  1  0  0  0  0
 22 13  1  0  0  0  0
 23  6  1  0  0  0  0
 23 13  1  0  0  0  0
 24  5  1  0  0  0  0
 24 14  1  0  0  0  0
 25 12  1  0  0  0  0
 25 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032197

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1OC(CO)C(OC2OC(CO)C(OC)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H26O11/c1-21-11-5(3-15)24-14(10(20)7(11)17)25-12-6(4-16)23-13(22-2)9(19)8(12)18/h5-20H,3-4H2,1-2H3

> <INCHI_KEY>
PTHCMJGKKRQCBF-UHFFFAOYSA-N

> <FORMULA>
C14H26O11

> <MOLECULAR_WEIGHT>
370.3496

> <EXACT_MASS>
370.147511674

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
35.79238830277978

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.41

> <JCHEM_LOGP>
-3.417121856333334

> <ALOGPS_LOGS>
-0.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.551514953224267

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.97359877019443

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981292469633522

> <JCHEM_POLAR_SURFACE_AREA>
167.52999999999997

> <JCHEM_REFRACTIVITY>
77.83910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.39e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032197
     RDKit          3D
Cellulose, microcrystalline
 51 52  0  0  0  0  0  0  0  0999 V2000
   -5.8331    0.9532    1.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3579    0.4252    0.3310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9783    0.2713    0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4205    0.9980   -0.6477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0816    0.9965   -0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7677    1.4468   -2.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383    0.5797   -3.1407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530   -0.2660   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1303   -0.0388    0.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9641   -0.4907   -0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5561   -1.5093    0.0974 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5377   -1.1974    0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0132   -0.3014    2.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0181    0.0227    2.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598   -0.5468    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8194   -0.4296    0.9051 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8212   -1.1562    0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1187    0.7856   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1112    1.3566   -1.0904 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8595    0.6211   -1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1833    0.5177   -2.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212   -1.2504    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243   -1.0822    1.7303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6130   -1.1990    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9465   -1.5272   -1.1971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9338    1.0452    1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5242    0.3305    2.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3730    1.9597    1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5978    0.6123    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502    1.7977   -0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408    2.4493   -2.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670    1.4587   -2.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7979    0.4717   -3.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217   -0.7690   -1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324   -0.9358   -1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888   -2.1300    1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202    0.6176    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361   -0.8653    2.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944    0.9699    3.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8047   -1.1825   -0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5782   -2.2348    0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7798   -1.0761    0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0063   -0.7791   -0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562    1.4487    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9252    1.5738   -0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731    1.5700   -0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7822   -0.2957   -2.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159   -2.3122    0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5618   -0.1876    1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1249   -1.8556    0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8651   -1.1818   -1.3501 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
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  8 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24  3  1  0
 20 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
 10 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   22                                                            
CONECT    3    5   15                                                       
CONECT    4    6   16                                                       
CONECT    5    3   11   24                                                  
CONECT    6    4   12   23                                                  
CONECT    7   10   11   17                                                  
CONECT    8    9   12   18                                                  
CONECT    9    8   13   19                                                  
CONECT   10    7   14   20                                                  
CONECT   11    5    7   21                                                  
CONECT   12    6    8   25                                                  
CONECT   13    9   22   23                                                  
CONECT   14   10   24   25                                                  
CONECT   15    3                                                            
CONECT   16    4                                                            
CONECT   17    7                                                            
CONECT   18    8                                                            
CONECT   19    9                                                            
CONECT   20   10                                                            
CONECT   21    1   11                                                       
CONECT   22    2   13                                                       
CONECT   23    6   13                                                       
CONECT   24    5   14                                                       
CONECT   25   12   14                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0032197
HETATM    1  C1  UNL     1      -5.833   0.953   1.533  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.358   0.425   0.331  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.978   0.271   0.349  1.00  0.00           C  
HETATM    4  O2  UNL     1      -3.421   0.998  -0.648  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.082   0.996  -0.782  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.768   1.447  -2.217  1.00  0.00           C  
HETATM    7  O3  UNL     1      -2.338   0.580  -3.141  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.353  -0.266  -0.470  1.00  0.00           C  
HETATM    9  O4  UNL     1      -0.130  -0.039   0.159  1.00  0.00           O  
HETATM   10  C6  UNL     1       0.964  -0.491  -0.576  1.00  0.00           C  
HETATM   11  O5  UNL     1       1.556  -1.509   0.097  1.00  0.00           O  
HETATM   12  C7  UNL     1       2.538  -1.197   0.988  1.00  0.00           C  
HETATM   13  C8  UNL     1       2.013  -0.301   2.063  1.00  0.00           C  
HETATM   14  O6  UNL     1       3.018   0.023   2.983  1.00  0.00           O  
HETATM   15  C9  UNL     1       3.660  -0.547   0.194  1.00  0.00           C  
HETATM   16  O7  UNL     1       4.819  -0.430   0.905  1.00  0.00           O  
HETATM   17  C10 UNL     1       5.821  -1.156   0.264  1.00  0.00           C  
HETATM   18  C11 UNL     1       3.119   0.786  -0.269  1.00  0.00           C  
HETATM   19  O8  UNL     1       4.111   1.357  -1.090  1.00  0.00           O  
HETATM   20  C12 UNL     1       1.859   0.621  -1.020  1.00  0.00           C  
HETATM   21  O9  UNL     1       2.183   0.518  -2.394  1.00  0.00           O  
HETATM   22  C13 UNL     1      -2.121  -1.250   0.360  1.00  0.00           C  
HETATM   23  O10 UNL     1      -1.924  -1.082   1.730  1.00  0.00           O  
HETATM   24  C14 UNL     1      -3.613  -1.199   0.114  1.00  0.00           C  
HETATM   25  O11 UNL     1      -3.947  -1.527  -1.197  1.00  0.00           O  
HETATM   26  H1  UNL     1      -6.934   1.045   1.441  1.00  0.00           H  
HETATM   27  H2  UNL     1      -5.524   0.330   2.403  1.00  0.00           H  
HETATM   28  H3  UNL     1      -5.373   1.960   1.633  1.00  0.00           H  
HETATM   29  H4  UNL     1      -3.598   0.612   1.330  1.00  0.00           H  
HETATM   30  H5  UNL     1      -1.650   1.798  -0.130  1.00  0.00           H  
HETATM   31  H6  UNL     1      -2.141   2.449  -2.421  1.00  0.00           H  
HETATM   32  H7  UNL     1      -0.667   1.459  -2.349  1.00  0.00           H  
HETATM   33  H8  UNL     1      -1.798   0.472  -3.964  1.00  0.00           H  
HETATM   34  H9  UNL     1      -1.122  -0.769  -1.432  1.00  0.00           H  
HETATM   35  H10 UNL     1       0.532  -0.936  -1.521  1.00  0.00           H  
HETATM   36  H11 UNL     1       2.889  -2.130   1.465  1.00  0.00           H  
HETATM   37  H12 UNL     1       1.520   0.618   1.675  1.00  0.00           H  
HETATM   38  H13 UNL     1       1.236  -0.865   2.618  1.00  0.00           H  
HETATM   39  H14 UNL     1       2.994   0.970   3.238  1.00  0.00           H  
HETATM   40  H15 UNL     1       3.805  -1.183  -0.703  1.00  0.00           H  
HETATM   41  H16 UNL     1       5.578  -2.235   0.178  1.00  0.00           H  
HETATM   42  H17 UNL     1       6.780  -1.076   0.827  1.00  0.00           H  
HETATM   43  H18 UNL     1       6.006  -0.779  -0.773  1.00  0.00           H  
HETATM   44  H19 UNL     1       3.056   1.449   0.621  1.00  0.00           H  
HETATM   45  H20 UNL     1       4.925   1.574  -0.565  1.00  0.00           H  
HETATM   46  H21 UNL     1       1.273   1.570  -0.941  1.00  0.00           H  
HETATM   47  H22 UNL     1       2.782  -0.296  -2.435  1.00  0.00           H  
HETATM   48  H23 UNL     1      -1.816  -2.312   0.130  1.00  0.00           H  
HETATM   49  H24 UNL     1      -1.562  -0.188   1.945  1.00  0.00           H  
HETATM   50  H25 UNL     1      -4.125  -1.856   0.813  1.00  0.00           H  
HETATM   51  H26 UNL     1      -4.865  -1.182  -1.350  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4   24   29
CONECT    4    5
CONECT    5    6    8   30
CONECT    6    7   31   32
CONECT    7   33
CONECT    8    9   22   34
CONECT    9   10
CONECT   10   11   20   35
CONECT   11   12
CONECT   12   13   15   36
CONECT   13   14   37   38
CONECT   14   39
CONECT   15   16   18   40
CONECT   16   17
CONECT   17   41   42   43
CONECT   18   19   20   44
CONECT   19   45
CONECT   20   21   46
CONECT   21   47
CONECT   22   23   24   48
CONECT   23   49
CONECT   24   25   50
CONECT   25   51
END

HMDB0032197
     RDKit          3D
Cellulose, microcrystalline
 51 52  0  0  0  0  0  0  0  0999 V2000
   -5.8331    0.9532    1.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3579    0.4252    0.3310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9783    0.2713    0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4205    0.9980   -0.6477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0816    0.9965   -0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7677    1.4468   -2.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383    0.5797   -3.1407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530   -0.2660   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1303   -0.0388    0.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9641   -0.4907   -0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5561   -1.5093    0.0974 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5377   -1.1974    0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0132   -0.3014    2.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0181    0.0227    2.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598   -0.5468    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8194   -0.4296    0.9051 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8212   -1.1562    0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1187    0.7856   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1112    1.3566   -1.0904 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8595    0.6211   -1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1833    0.5177   -2.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212   -1.2504    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243   -1.0822    1.7303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6130   -1.1990    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9465   -1.5272   -1.1971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9338    1.0452    1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5242    0.3305    2.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3730    1.9597    1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5978    0.6123    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502    1.7977   -0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408    2.4493   -2.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670    1.4587   -2.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7979    0.4717   -3.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217   -0.7690   -1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324   -0.9358   -1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888   -2.1300    1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202    0.6176    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361   -0.8653    2.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944    0.9699    3.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8047   -1.1825   -0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5782   -2.2348    0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7798   -1.0761    0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0063   -0.7791   -0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562    1.4487    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9252    1.5738   -0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731    1.5700   -0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7822   -0.2957   -2.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159   -2.3122    0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5618   -0.1876    1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1249   -1.8556    0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8651   -1.1818   -1.3501 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
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  8 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24  3  1  0
 20 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
 10 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Cellulose gel	HMDB
Ethispheres250	HMDB
Pharmacel 101	HMDB
Cephere	HMDB
Avicel PH-101	HMDB
Microcrystalline cellulose	HMDB
Cellulose, microcrystalline	MeSH

Chemical Formula

C₁₄H₂₆O₁₁

Average Molecular Weight

370.3496

Monoisotopic Molecular Weight

370.147511674

IUPAC Name

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

Traditional Name

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

CAS Registry Number

9004-34-6

SMILES

COC1OC(CO)C(OC2OC(CO)C(OC)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C14H26O11/c1-21-11-5(3-15)24-14(10(20)7(11)17)25-12-6(4-16)23-13(22-2)9(19)8(12)18/h5-20H,3-4H2,1-2H3

InChI Key

PTHCMJGKKRQCBF-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

Cellular substructure

Extracellular (HMDB: HMDB0032197)
Cytoplasm (HMDB: HMDB0032197)

Source

Exogenous

Exogenous (HMDB: HMDB0032197)

Food

Food (HMDB: HMDB0032197)

Endogenous

Endogenous (HMDB: HMDB0032197)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Starch and Sucrose Metabolism (HMDB: HMDB0032197)

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	339 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-3.4	ChemAxon
logS	-0.04	ALOGPS
pKa (Strongest Acidic)	11.97	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	167.53 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	77.84 m³·mol⁻¹	ChemAxon
Polarizability	35.79 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]+	185.467	31661259
DarkChem	[M-H]-	179.301	31661259
DeepCCS	[M+H]+	185.112	30932474
DeepCCS	[M-H]-	182.608	30932474
DeepCCS	[M-2H]-	216.274	30932474
DeepCCS	[M+Na]+	191.795	30932474
AllCCS	[M+H]+	185.8	32859911
AllCCS	[M+H-H2O]+	183.2	32859911
AllCCS	[M+NH4]+	188.3	32859911
AllCCS	[M+Na]+	189.0	32859911
AllCCS	[M-H]-	185.0	32859911
AllCCS	[M+Na-2H]-	185.1	32859911
AllCCS	[M+HCOO]-	185.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cellulose, microcrystalline	COC1OC(CO)C(OC2OC(CO)C(OC)C(O)C2O)C(O)C1O	3553.0	Standard polar	33892256
Cellulose, microcrystalline	COC1OC(CO)C(OC2OC(CO)C(OC)C(O)C2O)C(O)C1O	2996.0	Standard non polar	33892256
Cellulose, microcrystalline	COC1OC(CO)C(OC2OC(CO)C(OC)C(O)C2O)C(O)C1O	2915.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cellulose, microcrystalline,1TMS,isomer #1	COC1OC(CO[Si](C)(C)C)C(OC2OC(CO)C(OC)C(O)C2O)C(O)C1O	2923.5	Semi standard non polar	33892256
Cellulose, microcrystalline,1TMS,isomer #2	COC1OC(CO)C(OC2OC(CO[Si](C)(C)C)C(OC)C(O)C2O)C(O)C1O	2922.0	Semi standard non polar	33892256
Cellulose, microcrystalline,1TMS,isomer #3	COC1OC(CO)C(OC2OC(CO)C(OC)C(O[Si](C)(C)C)C2O)C(O)C1O	2915.9	Semi standard non polar	33892256
Cellulose, microcrystalline,1TMS,isomer #4	COC1OC(CO)C(OC2OC(CO)C(OC)C(O)C2O[Si](C)(C)C)C(O)C1O	2909.3	Semi standard non polar	33892256
Cellulose, microcrystalline,1TMS,isomer #5	COC1OC(CO)C(OC2OC(CO)C(OC)C(O)C2O)C(O[Si](C)(C)C)C1O	2922.8	Semi standard non polar	33892256
Cellulose, microcrystalline,1TMS,isomer #6	COC1OC(CO)C(OC2OC(CO)C(OC)C(O)C2O)C(O)C1O[Si](C)(C)C	2934.7	Semi standard non polar	33892256
Cellulose, microcrystalline,2TMS,isomer #1	COC1OC(CO[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(OC)C(O)C2O)C(O)C1O	2933.9	Semi standard non polar	33892256
Cellulose, microcrystalline,2TMS,isomer #10	COC1OC(CO)C(OC2OC(CO)C(OC)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	2938.5	Semi standard non polar	33892256
Cellulose, microcrystalline,2TMS,isomer #11	COC1OC(CO)C(OC2OC(CO)C(OC)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	2922.1	Semi standard non polar	33892256
Cellulose, microcrystalline,2TMS,isomer #12	COC1OC(CO)C(OC2OC(CO)C(OC)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	2934.5	Semi standard non polar	33892256
Cellulose, microcrystalline,2TMS,isomer #13	COC1OC(CO)C(OC2OC(CO)C(OC)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2915.9	Semi standard non polar	33892256
Cellulose, microcrystalline,2TMS,isomer #14	COC1OC(CO)C(OC2OC(CO)C(OC)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2929.4	Semi standard non polar	33892256
Cellulose, microcrystalline,2TMS,isomer #15	COC1OC(CO)C(OC2OC(CO)C(OC)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2952.4	Semi standard non polar	33892256
Cellulose, microcrystalline,2TMS,isomer #2	COC1OC(CO[Si](C)(C)C)C(OC2OC(CO)C(OC)C(O[Si](C)(C)C)C2O)C(O)C1O	2921.9	Semi standard non polar	33892256
Cellulose, microcrystalline,2TMS,isomer #3	COC1OC(CO[Si](C)(C)C)C(OC2OC(CO)C(OC)C(O)C2O[Si](C)(C)C)C(O)C1O	2914.3	Semi standard non polar	33892256
Cellulose, microcrystalline,2TMS,isomer #4	COC1OC(CO[Si](C)(C)C)C(OC2OC(CO)C(OC)C(O)C2O)C(O[Si](C)(C)C)C1O	2925.1	Semi standard non polar	33892256
Cellulose, microcrystalline,2TMS,isomer #5	COC1OC(CO[Si](C)(C)C)C(OC2OC(CO)C(OC)C(O)C2O)C(O)C1O[Si](C)(C)C	2932.2	Semi standard non polar	33892256
Cellulose, microcrystalline,2TMS,isomer #6	COC1OC(CO)C(OC2OC(CO[Si](C)(C)C)C(OC)C(O[Si](C)(C)C)C2O)C(O)C1O	2925.4	Semi standard non polar	33892256
Cellulose, microcrystalline,2TMS,isomer #7	COC1OC(CO)C(OC2OC(CO[Si](C)(C)C)C(OC)C(O)C2O[Si](C)(C)C)C(O)C1O	2918.4	Semi standard non polar	33892256
Cellulose, microcrystalline,2TMS,isomer #8	COC1OC(CO)C(OC2OC(CO[Si](C)(C)C)C(OC)C(O)C2O)C(O[Si](C)(C)C)C1O	2927.8	Semi standard non polar	33892256
Cellulose, microcrystalline,2TMS,isomer #9	COC1OC(CO)C(OC2OC(CO[Si](C)(C)C)C(OC)C(O)C2O)C(O)C1O[Si](C)(C)C	2934.6	Semi standard non polar	33892256
Cellulose, microcrystalline,3TMS,isomer #1	COC1OC(CO[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(OC)C(O[Si](C)(C)C)C2O)C(O)C1O	2867.9	Semi standard non polar	33892256
Cellulose, microcrystalline,3TMS,isomer #10	COC1OC(CO[Si](C)(C)C)C(OC2OC(CO)C(OC)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2880.5	Semi standard non polar	33892256
Cellulose, microcrystalline,3TMS,isomer #11	COC1OC(CO)C(OC2OC(CO[Si](C)(C)C)C(OC)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	2873.9	Semi standard non polar	33892256
Cellulose, microcrystalline,3TMS,isomer #12	COC1OC(CO)C(OC2OC(CO[Si](C)(C)C)C(OC)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	2878.9	Semi standard non polar	33892256
Cellulose, microcrystalline,3TMS,isomer #13	COC1OC(CO)C(OC2OC(CO[Si](C)(C)C)C(OC)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	2899.0	Semi standard non polar	33892256
Cellulose, microcrystalline,3TMS,isomer #14	COC1OC(CO)C(OC2OC(CO[Si](C)(C)C)C(OC)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2875.6	Semi standard non polar	33892256
Cellulose, microcrystalline,3TMS,isomer #15	COC1OC(CO)C(OC2OC(CO[Si](C)(C)C)C(OC)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2890.6	Semi standard non polar	33892256
Cellulose, microcrystalline,3TMS,isomer #16	COC1OC(CO)C(OC2OC(CO[Si](C)(C)C)C(OC)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2910.8	Semi standard non polar	33892256
Cellulose, microcrystalline,3TMS,isomer #17	COC1OC(CO)C(OC2OC(CO)C(OC)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2898.0	Semi standard non polar	33892256
Cellulose, microcrystalline,3TMS,isomer #18	COC1OC(CO)C(OC2OC(CO)C(OC)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2920.7	Semi standard non polar	33892256
Cellulose, microcrystalline,3TMS,isomer #19	COC1OC(CO)C(OC2OC(CO)C(OC)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2918.0	Semi standard non polar	33892256
Cellulose, microcrystalline,3TMS,isomer #2	COC1OC(CO[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(OC)C(O)C2O[Si](C)(C)C)C(O)C1O	2864.6	Semi standard non polar	33892256
Cellulose, microcrystalline,3TMS,isomer #20	COC1OC(CO)C(OC2OC(CO)C(OC)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2911.6	Semi standard non polar	33892256
Cellulose, microcrystalline,3TMS,isomer #3	COC1OC(CO[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(OC)C(O)C2O)C(O[Si](C)(C)C)C1O	2865.8	Semi standard non polar	33892256
Cellulose, microcrystalline,3TMS,isomer #4	COC1OC(CO[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(OC)C(O)C2O)C(O)C1O[Si](C)(C)C	2879.2	Semi standard non polar	33892256
Cellulose, microcrystalline,3TMS,isomer #5	COC1OC(CO[Si](C)(C)C)C(OC2OC(CO)C(OC)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	2886.9	Semi standard non polar	33892256
Cellulose, microcrystalline,3TMS,isomer #6	COC1OC(CO[Si](C)(C)C)C(OC2OC(CO)C(OC)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	2869.6	Semi standard non polar	33892256
Cellulose, microcrystalline,3TMS,isomer #7	COC1OC(CO[Si](C)(C)C)C(OC2OC(CO)C(OC)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	2891.7	Semi standard non polar	33892256
Cellulose, microcrystalline,3TMS,isomer #8	COC1OC(CO[Si](C)(C)C)C(OC2OC(CO)C(OC)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2866.4	Semi standard non polar	33892256
Cellulose, microcrystalline,3TMS,isomer #9	COC1OC(CO[Si](C)(C)C)C(OC2OC(CO)C(OC)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2879.6	Semi standard non polar	33892256
Cellulose, microcrystalline,4TMS,isomer #1	COC1OC(CO[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(OC)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	2741.9	Semi standard non polar	33892256
Cellulose, microcrystalline,4TMS,isomer #10	COC1OC(CO[Si](C)(C)C)C(OC2OC(CO)C(OC)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2745.7	Semi standard non polar	33892256
Cellulose, microcrystalline,4TMS,isomer #11	COC1OC(CO)C(OC2OC(CO[Si](C)(C)C)C(OC)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2738.0	Semi standard non polar	33892256
Cellulose, microcrystalline,4TMS,isomer #12	COC1OC(CO)C(OC2OC(CO[Si](C)(C)C)C(OC)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2759.4	Semi standard non polar	33892256
Cellulose, microcrystalline,4TMS,isomer #13	COC1OC(CO)C(OC2OC(CO[Si](C)(C)C)C(OC)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2756.6	Semi standard non polar	33892256
Cellulose, microcrystalline,4TMS,isomer #14	COC1OC(CO)C(OC2OC(CO[Si](C)(C)C)C(OC)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2763.1	Semi standard non polar	33892256
Cellulose, microcrystalline,4TMS,isomer #15	COC1OC(CO)C(OC2OC(CO)C(OC)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2793.8	Semi standard non polar	33892256
Cellulose, microcrystalline,4TMS,isomer #2	COC1OC(CO[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(OC)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	2716.3	Semi standard non polar	33892256
Cellulose, microcrystalline,4TMS,isomer #3	COC1OC(CO[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(OC)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	2731.2	Semi standard non polar	33892256
Cellulose, microcrystalline,4TMS,isomer #4	COC1OC(CO[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(OC)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2712.1	Semi standard non polar	33892256
Cellulose, microcrystalline,4TMS,isomer #5	COC1OC(CO[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(OC)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2731.3	Semi standard non polar	33892256
Cellulose, microcrystalline,4TMS,isomer #6	COC1OC(CO[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(OC)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2756.0	Semi standard non polar	33892256
Cellulose, microcrystalline,4TMS,isomer #7	COC1OC(CO[Si](C)(C)C)C(OC2OC(CO)C(OC)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2727.6	Semi standard non polar	33892256
Cellulose, microcrystalline,4TMS,isomer #8	COC1OC(CO[Si](C)(C)C)C(OC2OC(CO)C(OC)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2752.0	Semi standard non polar	33892256
Cellulose, microcrystalline,4TMS,isomer #9	COC1OC(CO[Si](C)(C)C)C(OC2OC(CO)C(OC)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2745.7	Semi standard non polar	33892256
Cellulose, microcrystalline,5TMS,isomer #1	COC1OC(CO[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(OC)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2620.1	Semi standard non polar	33892256
Cellulose, microcrystalline,5TMS,isomer #2	COC1OC(CO[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(OC)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2615.1	Semi standard non polar	33892256
Cellulose, microcrystalline,5TMS,isomer #3	COC1OC(CO[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(OC)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2641.7	Semi standard non polar	33892256
Cellulose, microcrystalline,5TMS,isomer #4	COC1OC(CO[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(OC)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2623.6	Semi standard non polar	33892256
Cellulose, microcrystalline,5TMS,isomer #5	COC1OC(CO[Si](C)(C)C)C(OC2OC(CO)C(OC)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2630.1	Semi standard non polar	33892256
Cellulose, microcrystalline,5TMS,isomer #6	COC1OC(CO)C(OC2OC(CO[Si](C)(C)C)C(OC)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2639.8	Semi standard non polar	33892256
Cellulose, microcrystalline,6TMS,isomer #1	COC1OC(CO[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(OC)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2563.7	Semi standard non polar	33892256
Cellulose, microcrystalline,1TBDMS,isomer #1	COC1OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(OC)C(O)C2O)C(O)C1O	3166.9	Semi standard non polar	33892256
Cellulose, microcrystalline,1TBDMS,isomer #2	COC1OC(CO)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC)C(O)C2O)C(O)C1O	3163.7	Semi standard non polar	33892256
Cellulose, microcrystalline,1TBDMS,isomer #3	COC1OC(CO)C(OC2OC(CO)C(OC)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	3164.8	Semi standard non polar	33892256
Cellulose, microcrystalline,1TBDMS,isomer #4	COC1OC(CO)C(OC2OC(CO)C(OC)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3160.6	Semi standard non polar	33892256
Cellulose, microcrystalline,1TBDMS,isomer #5	COC1OC(CO)C(OC2OC(CO)C(OC)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3170.6	Semi standard non polar	33892256
Cellulose, microcrystalline,1TBDMS,isomer #6	COC1OC(CO)C(OC2OC(CO)C(OC)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3182.0	Semi standard non polar	33892256
Cellulose, microcrystalline,2TBDMS,isomer #1	COC1OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC)C(O)C2O)C(O)C1O	3350.9	Semi standard non polar	33892256
Cellulose, microcrystalline,2TBDMS,isomer #10	COC1OC(CO)C(OC2OC(CO)C(OC)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3376.1	Semi standard non polar	33892256
Cellulose, microcrystalline,2TBDMS,isomer #11	COC1OC(CO)C(OC2OC(CO)C(OC)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3381.3	Semi standard non polar	33892256
Cellulose, microcrystalline,2TBDMS,isomer #12	COC1OC(CO)C(OC2OC(CO)C(OC)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3390.3	Semi standard non polar	33892256
Cellulose, microcrystalline,2TBDMS,isomer #13	COC1OC(CO)C(OC2OC(CO)C(OC)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3375.4	Semi standard non polar	33892256
Cellulose, microcrystalline,2TBDMS,isomer #14	COC1OC(CO)C(OC2OC(CO)C(OC)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3381.2	Semi standard non polar	33892256
Cellulose, microcrystalline,2TBDMS,isomer #15	COC1OC(CO)C(OC2OC(CO)C(OC)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3392.5	Semi standard non polar	33892256
Cellulose, microcrystalline,2TBDMS,isomer #2	COC1OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(OC)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	3362.9	Semi standard non polar	33892256
Cellulose, microcrystalline,2TBDMS,isomer #3	COC1OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(OC)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3353.0	Semi standard non polar	33892256
Cellulose, microcrystalline,2TBDMS,isomer #4	COC1OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(OC)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3367.8	Semi standard non polar	33892256
Cellulose, microcrystalline,2TBDMS,isomer #5	COC1OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(OC)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3376.7	Semi standard non polar	33892256
Cellulose, microcrystalline,2TBDMS,isomer #6	COC1OC(CO)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	3364.5	Semi standard non polar	33892256
Cellulose, microcrystalline,2TBDMS,isomer #7	COC1OC(CO)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3354.5	Semi standard non polar	33892256
Cellulose, microcrystalline,2TBDMS,isomer #8	COC1OC(CO)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3361.3	Semi standard non polar	33892256
Cellulose, microcrystalline,2TBDMS,isomer #9	COC1OC(CO)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3366.7	Semi standard non polar	33892256
Cellulose, microcrystalline,3TBDMS,isomer #1	COC1OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	3502.8	Semi standard non polar	33892256
Cellulose, microcrystalline,3TBDMS,isomer #10	COC1OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(OC)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3523.1	Semi standard non polar	33892256
Cellulose, microcrystalline,3TBDMS,isomer #11	COC1OC(CO)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3503.6	Semi standard non polar	33892256
Cellulose, microcrystalline,3TBDMS,isomer #12	COC1OC(CO)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3524.6	Semi standard non polar	33892256
Cellulose, microcrystalline,3TBDMS,isomer #13	COC1OC(CO)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3522.1	Semi standard non polar	33892256
Cellulose, microcrystalline,3TBDMS,isomer #14	COC1OC(CO)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3512.2	Semi standard non polar	33892256
Cellulose, microcrystalline,3TBDMS,isomer #15	COC1OC(CO)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3512.1	Semi standard non polar	33892256
Cellulose, microcrystalline,3TBDMS,isomer #16	COC1OC(CO)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3519.8	Semi standard non polar	33892256
Cellulose, microcrystalline,3TBDMS,isomer #17	COC1OC(CO)C(OC2OC(CO)C(OC)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3532.0	Semi standard non polar	33892256
Cellulose, microcrystalline,3TBDMS,isomer #18	COC1OC(CO)C(OC2OC(CO)C(OC)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3535.9	Semi standard non polar	33892256
Cellulose, microcrystalline,3TBDMS,isomer #19	COC1OC(CO)C(OC2OC(CO)C(OC)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3546.7	Semi standard non polar	33892256
Cellulose, microcrystalline,3TBDMS,isomer #2	COC1OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3501.6	Semi standard non polar	33892256
Cellulose, microcrystalline,3TBDMS,isomer #20	COC1OC(CO)C(OC2OC(CO)C(OC)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3533.7	Semi standard non polar	33892256
Cellulose, microcrystalline,3TBDMS,isomer #3	COC1OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3511.3	Semi standard non polar	33892256
Cellulose, microcrystalline,3TBDMS,isomer #4	COC1OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3502.4	Semi standard non polar	33892256
Cellulose, microcrystalline,3TBDMS,isomer #5	COC1OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(OC)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3501.8	Semi standard non polar	33892256
Cellulose, microcrystalline,3TBDMS,isomer #6	COC1OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(OC)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3518.9	Semi standard non polar	33892256
Cellulose, microcrystalline,3TBDMS,isomer #7	COC1OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(OC)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3518.2	Semi standard non polar	33892256
Cellulose, microcrystalline,3TBDMS,isomer #8	COC1OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(OC)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3502.0	Semi standard non polar	33892256
Cellulose, microcrystalline,3TBDMS,isomer #9	COC1OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(OC)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3504.9	Semi standard non polar	33892256
Cellulose, microcrystalline,4TBDMS,isomer #1	COC1OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3617.3	Semi standard non polar	33892256
Cellulose, microcrystalline,4TBDMS,isomer #10	COC1OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(OC)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3631.0	Semi standard non polar	33892256
Cellulose, microcrystalline,4TBDMS,isomer #11	COC1OC(CO)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3632.4	Semi standard non polar	33892256
Cellulose, microcrystalline,4TBDMS,isomer #12	COC1OC(CO)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3628.3	Semi standard non polar	33892256
Cellulose, microcrystalline,4TBDMS,isomer #13	COC1OC(CO)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3638.4	Semi standard non polar	33892256
Cellulose, microcrystalline,4TBDMS,isomer #14	COC1OC(CO)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3641.4	Semi standard non polar	33892256
Cellulose, microcrystalline,4TBDMS,isomer #15	COC1OC(CO)C(OC2OC(CO)C(OC)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3647.9	Semi standard non polar	33892256
Cellulose, microcrystalline,4TBDMS,isomer #2	COC1OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3642.3	Semi standard non polar	33892256
Cellulose, microcrystalline,4TBDMS,isomer #3	COC1OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3629.1	Semi standard non polar	33892256
Cellulose, microcrystalline,4TBDMS,isomer #4	COC1OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3640.9	Semi standard non polar	33892256
Cellulose, microcrystalline,4TBDMS,isomer #5	COC1OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3633.4	Semi standard non polar	33892256
Cellulose, microcrystalline,4TBDMS,isomer #6	COC1OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3629.2	Semi standard non polar	33892256
Cellulose, microcrystalline,4TBDMS,isomer #7	COC1OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(OC)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3629.9	Semi standard non polar	33892256
Cellulose, microcrystalline,4TBDMS,isomer #8	COC1OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(OC)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3625.5	Semi standard non polar	33892256
Cellulose, microcrystalline,4TBDMS,isomer #9	COC1OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(OC)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3643.0	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 - Cellulose, microcrystalline GC-MS (Non-derivatized) - 70eV, Positive	splash10-0k9i-3329000000-2b7bd69033e8a4fea64a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cellulose, microcrystalline GC-MS (4 TMS) - 70eV, Positive	splash10-0006-2530049000-acec56240fea648a2612	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cellulose, microcrystalline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cellulose, microcrystalline 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 - Cellulose, microcrystalline 10V, Positive-QTOF	splash10-0fi1-0906000000-b19bb368e9790707b772	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cellulose, microcrystalline 20V, Positive-QTOF	splash10-004j-0901000000-d869c87752021f258bbe	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cellulose, microcrystalline 40V, Positive-QTOF	splash10-004i-3900000000-a1806572ce850023c840	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cellulose, microcrystalline 10V, Negative-QTOF	splash10-014l-1729000000-921f3b1973839009f95f	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cellulose, microcrystalline 20V, Negative-QTOF	splash10-002f-2902000000-93b9abe78be7e8bc1c7b	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cellulose, microcrystalline 40V, Negative-QTOF	splash10-01vo-6900000000-24f31e79b13fb5816919	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cellulose, microcrystalline 10V, Negative-QTOF	splash10-014i-0209000000-59d4bec3247cdead5672	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cellulose, microcrystalline 20V, Negative-QTOF	splash10-016r-4948000000-7a4b110014b05330fed4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cellulose, microcrystalline 40V, Negative-QTOF	splash10-0596-9310000000-b79abc5ca8f54ee5ef9c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cellulose, microcrystalline 10V, Positive-QTOF	splash10-00di-0609000000-0dcb8fef7c013777f12e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cellulose, microcrystalline 20V, Positive-QTOF	splash10-004j-1900000000-3ea35321e04f2cba1d3a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cellulose, microcrystalline 40V, Positive-QTOF	splash10-0bvj-9710000000-bb5f9bcfdec86cf6b78a	2021-09-23	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

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Starch and Sucrose Metabolism
Glycogen synthetase deficiency		Not Available
Glycogenosis, Type III. Cori disease, Debrancher glycogenosis		Not Available
Glycogenosis, Type IV. Amylopectinosis, Anderson disease		Not Available
Glycogenosis, Type VI. Hers disease		Not Available