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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:26 UTC
Update Date2022-03-07 02:53:16 UTC
HMDB IDHMDB0032197
Secondary Accession Numbers
  • HMDB32197
Metabolite Identification
Common NameCellulose, microcrystalline
DescriptionCellulose, 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
Data?1563862230
Synonyms
ValueSource
Cellulose gelHMDB
Ethispheres250HMDB
Pharmacel 101HMDB
CephereHMDB
Avicel PH-101HMDB
Microcrystalline celluloseHMDB
Cellulose, microcrystallineMeSH
Chemical FormulaC14H26O11
Average Molecular Weight370.3496
Monoisotopic Molecular Weight370.147511674
IUPAC Name5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol
Traditional Name5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol
CAS Registry Number9004-34-6
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 KeyPTHCMJGKKRQCBF-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentO-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 FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect

Adverse health effect

Disposition

Biological location

Process

Naturally occurring process

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility339 g/LALOGPS
logP-2.4ALOGPS
logP-3.4ChemAxon
logS-0.04ALOGPS
pKa (Strongest Acidic)11.97ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area167.53 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity77.84 m³·mol⁻¹ChemAxon
Polarizability35.79 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+185.46731661259
DarkChem[M-H]-179.30131661259
DeepCCS[M+H]+185.11230932474
DeepCCS[M-H]-182.60830932474
DeepCCS[M-2H]-216.27430932474
DeepCCS[M+Na]+191.79530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Cellulose, microcrystallineCOC1OC(CO)C(OC2OC(CO)C(OC)C(O)C2O)C(O)C1O3553.0Standard polar33892256
Cellulose, microcrystallineCOC1OC(CO)C(OC2OC(CO)C(OC)C(O)C2O)C(O)C1O2996.0Standard non polar33892256
Cellulose, microcrystallineCOC1OC(CO)C(OC2OC(CO)C(OC)C(O)C2O)C(O)C1O2915.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cellulose, microcrystalline,1TMS,isomer #1COC1OC(CO[Si](C)(C)C)C(OC2OC(CO)C(OC)C(O)C2O)C(O)C1O2923.5Semi standard non polar33892256
Cellulose, microcrystalline,1TMS,isomer #2COC1OC(CO)C(OC2OC(CO[Si](C)(C)C)C(OC)C(O)C2O)C(O)C1O2922.0Semi standard non polar33892256
Cellulose, microcrystalline,1TMS,isomer #3COC1OC(CO)C(OC2OC(CO)C(OC)C(O[Si](C)(C)C)C2O)C(O)C1O2915.9Semi standard non polar33892256
Cellulose, microcrystalline,1TMS,isomer #4COC1OC(CO)C(OC2OC(CO)C(OC)C(O)C2O[Si](C)(C)C)C(O)C1O2909.3Semi standard non polar33892256
Cellulose, microcrystalline,1TMS,isomer #5COC1OC(CO)C(OC2OC(CO)C(OC)C(O)C2O)C(O[Si](C)(C)C)C1O2922.8Semi standard non polar33892256
Cellulose, microcrystalline,1TMS,isomer #6COC1OC(CO)C(OC2OC(CO)C(OC)C(O)C2O)C(O)C1O[Si](C)(C)C2934.7Semi standard non polar33892256
Cellulose, microcrystalline,2TMS,isomer #1COC1OC(CO[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(OC)C(O)C2O)C(O)C1O2933.9Semi standard non polar33892256
Cellulose, microcrystalline,2TMS,isomer #10COC1OC(CO)C(OC2OC(CO)C(OC)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O2938.5Semi standard non polar33892256
Cellulose, microcrystalline,2TMS,isomer #11COC1OC(CO)C(OC2OC(CO)C(OC)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O2922.1Semi standard non polar33892256
Cellulose, microcrystalline,2TMS,isomer #12COC1OC(CO)C(OC2OC(CO)C(OC)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C2934.5Semi standard non polar33892256
Cellulose, microcrystalline,2TMS,isomer #13COC1OC(CO)C(OC2OC(CO)C(OC)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O2915.9Semi standard non polar33892256
Cellulose, microcrystalline,2TMS,isomer #14COC1OC(CO)C(OC2OC(CO)C(OC)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C2929.4Semi standard non polar33892256
Cellulose, microcrystalline,2TMS,isomer #15COC1OC(CO)C(OC2OC(CO)C(OC)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C2952.4Semi standard non polar33892256
Cellulose, microcrystalline,2TMS,isomer #2COC1OC(CO[Si](C)(C)C)C(OC2OC(CO)C(OC)C(O[Si](C)(C)C)C2O)C(O)C1O2921.9Semi standard non polar33892256
Cellulose, microcrystalline,2TMS,isomer #3COC1OC(CO[Si](C)(C)C)C(OC2OC(CO)C(OC)C(O)C2O[Si](C)(C)C)C(O)C1O2914.3Semi standard non polar33892256
Cellulose, microcrystalline,2TMS,isomer #4COC1OC(CO[Si](C)(C)C)C(OC2OC(CO)C(OC)C(O)C2O)C(O[Si](C)(C)C)C1O2925.1Semi standard non polar33892256
Cellulose, microcrystalline,2TMS,isomer #5COC1OC(CO[Si](C)(C)C)C(OC2OC(CO)C(OC)C(O)C2O)C(O)C1O[Si](C)(C)C2932.2Semi standard non polar33892256
Cellulose, microcrystalline,2TMS,isomer #6COC1OC(CO)C(OC2OC(CO[Si](C)(C)C)C(OC)C(O[Si](C)(C)C)C2O)C(O)C1O2925.4Semi standard non polar33892256
Cellulose, microcrystalline,2TMS,isomer #7COC1OC(CO)C(OC2OC(CO[Si](C)(C)C)C(OC)C(O)C2O[Si](C)(C)C)C(O)C1O2918.4Semi standard non polar33892256
Cellulose, microcrystalline,2TMS,isomer #8COC1OC(CO)C(OC2OC(CO[Si](C)(C)C)C(OC)C(O)C2O)C(O[Si](C)(C)C)C1O2927.8Semi standard non polar33892256
Cellulose, microcrystalline,2TMS,isomer #9COC1OC(CO)C(OC2OC(CO[Si](C)(C)C)C(OC)C(O)C2O)C(O)C1O[Si](C)(C)C2934.6Semi standard non polar33892256
Cellulose, microcrystalline,3TMS,isomer #1COC1OC(CO[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(OC)C(O[Si](C)(C)C)C2O)C(O)C1O2867.9Semi standard non polar33892256
Cellulose, microcrystalline,3TMS,isomer #10COC1OC(CO[Si](C)(C)C)C(OC2OC(CO)C(OC)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C2880.5Semi standard non polar33892256
Cellulose, microcrystalline,3TMS,isomer #11COC1OC(CO)C(OC2OC(CO[Si](C)(C)C)C(OC)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O2873.9Semi standard non polar33892256
Cellulose, microcrystalline,3TMS,isomer #12COC1OC(CO)C(OC2OC(CO[Si](C)(C)C)C(OC)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O2878.9Semi standard non polar33892256
Cellulose, microcrystalline,3TMS,isomer #13COC1OC(CO)C(OC2OC(CO[Si](C)(C)C)C(OC)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C2899.0Semi standard non polar33892256
Cellulose, microcrystalline,3TMS,isomer #14COC1OC(CO)C(OC2OC(CO[Si](C)(C)C)C(OC)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O2875.6Semi standard non polar33892256
Cellulose, microcrystalline,3TMS,isomer #15COC1OC(CO)C(OC2OC(CO[Si](C)(C)C)C(OC)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C2890.6Semi standard non polar33892256
Cellulose, microcrystalline,3TMS,isomer #16COC1OC(CO)C(OC2OC(CO[Si](C)(C)C)C(OC)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C2910.8Semi standard non polar33892256
Cellulose, microcrystalline,3TMS,isomer #17COC1OC(CO)C(OC2OC(CO)C(OC)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O2898.0Semi standard non polar33892256
Cellulose, microcrystalline,3TMS,isomer #18COC1OC(CO)C(OC2OC(CO)C(OC)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C2920.7Semi standard non polar33892256
Cellulose, microcrystalline,3TMS,isomer #19COC1OC(CO)C(OC2OC(CO)C(OC)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C2918.0Semi standard non polar33892256
Cellulose, microcrystalline,3TMS,isomer #2COC1OC(CO[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(OC)C(O)C2O[Si](C)(C)C)C(O)C1O2864.6Semi standard non polar33892256
Cellulose, microcrystalline,3TMS,isomer #20COC1OC(CO)C(OC2OC(CO)C(OC)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2911.6Semi standard non polar33892256
Cellulose, microcrystalline,3TMS,isomer #3COC1OC(CO[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(OC)C(O)C2O)C(O[Si](C)(C)C)C1O2865.8Semi standard non polar33892256
Cellulose, microcrystalline,3TMS,isomer #4COC1OC(CO[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(OC)C(O)C2O)C(O)C1O[Si](C)(C)C2879.2Semi standard non polar33892256
Cellulose, microcrystalline,3TMS,isomer #5COC1OC(CO[Si](C)(C)C)C(OC2OC(CO)C(OC)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O2886.9Semi standard non polar33892256
Cellulose, microcrystalline,3TMS,isomer #6COC1OC(CO[Si](C)(C)C)C(OC2OC(CO)C(OC)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O2869.6Semi standard non polar33892256
Cellulose, microcrystalline,3TMS,isomer #7COC1OC(CO[Si](C)(C)C)C(OC2OC(CO)C(OC)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C2891.7Semi standard non polar33892256
Cellulose, microcrystalline,3TMS,isomer #8COC1OC(CO[Si](C)(C)C)C(OC2OC(CO)C(OC)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O2866.4Semi standard non polar33892256
Cellulose, microcrystalline,3TMS,isomer #9COC1OC(CO[Si](C)(C)C)C(OC2OC(CO)C(OC)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C2879.6Semi standard non polar33892256
Cellulose, microcrystalline,4TMS,isomer #1COC1OC(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)C1O2741.9Semi standard non polar33892256
Cellulose, microcrystalline,4TMS,isomer #10COC1OC(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)C2745.7Semi standard non polar33892256
Cellulose, microcrystalline,4TMS,isomer #11COC1OC(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)C1O2738.0Semi standard non polar33892256
Cellulose, microcrystalline,4TMS,isomer #12COC1OC(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)C2759.4Semi standard non polar33892256
Cellulose, microcrystalline,4TMS,isomer #13COC1OC(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)C2756.6Semi standard non polar33892256
Cellulose, microcrystalline,4TMS,isomer #14COC1OC(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)C2763.1Semi standard non polar33892256
Cellulose, microcrystalline,4TMS,isomer #15COC1OC(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)C2793.8Semi standard non polar33892256
Cellulose, microcrystalline,4TMS,isomer #2COC1OC(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)C1O2716.3Semi standard non polar33892256
Cellulose, microcrystalline,4TMS,isomer #3COC1OC(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)C2731.2Semi standard non polar33892256
Cellulose, microcrystalline,4TMS,isomer #4COC1OC(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)C1O2712.1Semi standard non polar33892256
Cellulose, microcrystalline,4TMS,isomer #5COC1OC(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)C2731.3Semi standard non polar33892256
Cellulose, microcrystalline,4TMS,isomer #6COC1OC(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)C2756.0Semi standard non polar33892256
Cellulose, microcrystalline,4TMS,isomer #7COC1OC(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)C1O2727.6Semi standard non polar33892256
Cellulose, microcrystalline,4TMS,isomer #8COC1OC(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)C2752.0Semi standard non polar33892256
Cellulose, microcrystalline,4TMS,isomer #9COC1OC(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)C2745.7Semi standard non polar33892256
Cellulose, microcrystalline,5TMS,isomer #1COC1OC(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)C1O2620.1Semi standard non polar33892256
Cellulose, microcrystalline,5TMS,isomer #2COC1OC(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)C2615.1Semi standard non polar33892256
Cellulose, microcrystalline,5TMS,isomer #3COC1OC(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)C2641.7Semi standard non polar33892256
Cellulose, microcrystalline,5TMS,isomer #4COC1OC(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)C2623.6Semi standard non polar33892256
Cellulose, microcrystalline,5TMS,isomer #5COC1OC(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)C2630.1Semi standard non polar33892256
Cellulose, microcrystalline,5TMS,isomer #6COC1OC(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)C2639.8Semi standard non polar33892256
Cellulose, microcrystalline,6TMS,isomer #1COC1OC(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)C2563.7Semi standard non polar33892256
Cellulose, microcrystalline,1TBDMS,isomer #1COC1OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(OC)C(O)C2O)C(O)C1O3166.9Semi standard non polar33892256
Cellulose, microcrystalline,1TBDMS,isomer #2COC1OC(CO)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC)C(O)C2O)C(O)C1O3163.7Semi standard non polar33892256
Cellulose, microcrystalline,1TBDMS,isomer #3COC1OC(CO)C(OC2OC(CO)C(OC)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O3164.8Semi standard non polar33892256
Cellulose, microcrystalline,1TBDMS,isomer #4COC1OC(CO)C(OC2OC(CO)C(OC)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O3160.6Semi standard non polar33892256
Cellulose, microcrystalline,1TBDMS,isomer #5COC1OC(CO)C(OC2OC(CO)C(OC)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O3170.6Semi standard non polar33892256
Cellulose, microcrystalline,1TBDMS,isomer #6COC1OC(CO)C(OC2OC(CO)C(OC)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C3182.0Semi standard non polar33892256
Cellulose, microcrystalline,2TBDMS,isomer #1COC1OC(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)C1O3350.9Semi standard non polar33892256
Cellulose, microcrystalline,2TBDMS,isomer #10COC1OC(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)C1O3376.1Semi standard non polar33892256
Cellulose, microcrystalline,2TBDMS,isomer #11COC1OC(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)C1O3381.3Semi standard non polar33892256
Cellulose, microcrystalline,2TBDMS,isomer #12COC1OC(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)C3390.3Semi standard non polar33892256
Cellulose, microcrystalline,2TBDMS,isomer #13COC1OC(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)C1O3375.4Semi standard non polar33892256
Cellulose, microcrystalline,2TBDMS,isomer #14COC1OC(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)C3381.2Semi standard non polar33892256
Cellulose, microcrystalline,2TBDMS,isomer #15COC1OC(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)C3392.5Semi standard non polar33892256
Cellulose, microcrystalline,2TBDMS,isomer #2COC1OC(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)C1O3362.9Semi standard non polar33892256
Cellulose, microcrystalline,2TBDMS,isomer #3COC1OC(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)C1O3353.0Semi standard non polar33892256
Cellulose, microcrystalline,2TBDMS,isomer #4COC1OC(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)C1O3367.8Semi standard non polar33892256
Cellulose, microcrystalline,2TBDMS,isomer #5COC1OC(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)C3376.7Semi standard non polar33892256
Cellulose, microcrystalline,2TBDMS,isomer #6COC1OC(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)C1O3364.5Semi standard non polar33892256
Cellulose, microcrystalline,2TBDMS,isomer #7COC1OC(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)C1O3354.5Semi standard non polar33892256
Cellulose, microcrystalline,2TBDMS,isomer #8COC1OC(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)C1O3361.3Semi standard non polar33892256
Cellulose, microcrystalline,2TBDMS,isomer #9COC1OC(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)C3366.7Semi standard non polar33892256
Cellulose, microcrystalline,3TBDMS,isomer #1COC1OC(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)C1O3502.8Semi standard non polar33892256
Cellulose, microcrystalline,3TBDMS,isomer #10COC1OC(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)C3523.1Semi standard non polar33892256
Cellulose, microcrystalline,3TBDMS,isomer #11COC1OC(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)C1O3503.6Semi standard non polar33892256
Cellulose, microcrystalline,3TBDMS,isomer #12COC1OC(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)C1O3524.6Semi standard non polar33892256
Cellulose, microcrystalline,3TBDMS,isomer #13COC1OC(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)C3522.1Semi standard non polar33892256
Cellulose, microcrystalline,3TBDMS,isomer #14COC1OC(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)C1O3512.2Semi standard non polar33892256
Cellulose, microcrystalline,3TBDMS,isomer #15COC1OC(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)C3512.1Semi standard non polar33892256
Cellulose, microcrystalline,3TBDMS,isomer #16COC1OC(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)C3519.8Semi standard non polar33892256
Cellulose, microcrystalline,3TBDMS,isomer #17COC1OC(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)C1O3532.0Semi standard non polar33892256
Cellulose, microcrystalline,3TBDMS,isomer #18COC1OC(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)C3535.9Semi standard non polar33892256
Cellulose, microcrystalline,3TBDMS,isomer #19COC1OC(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)C3546.7Semi standard non polar33892256
Cellulose, microcrystalline,3TBDMS,isomer #2COC1OC(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)C1O3501.6Semi standard non polar33892256
Cellulose, microcrystalline,3TBDMS,isomer #20COC1OC(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)C3533.7Semi standard non polar33892256
Cellulose, microcrystalline,3TBDMS,isomer #3COC1OC(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)C1O3511.3Semi standard non polar33892256
Cellulose, microcrystalline,3TBDMS,isomer #4COC1OC(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)C3502.4Semi standard non polar33892256
Cellulose, microcrystalline,3TBDMS,isomer #5COC1OC(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)C1O3501.8Semi standard non polar33892256
Cellulose, microcrystalline,3TBDMS,isomer #6COC1OC(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)C1O3518.9Semi standard non polar33892256
Cellulose, microcrystalline,3TBDMS,isomer #7COC1OC(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)C3518.2Semi standard non polar33892256
Cellulose, microcrystalline,3TBDMS,isomer #8COC1OC(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)C1O3502.0Semi standard non polar33892256
Cellulose, microcrystalline,3TBDMS,isomer #9COC1OC(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)C3504.9Semi standard non polar33892256
Cellulose, microcrystalline,4TBDMS,isomer #1COC1OC(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)C1O3617.3Semi standard non polar33892256
Cellulose, microcrystalline,4TBDMS,isomer #10COC1OC(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)C3631.0Semi standard non polar33892256
Cellulose, microcrystalline,4TBDMS,isomer #11COC1OC(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)C1O3632.4Semi standard non polar33892256
Cellulose, microcrystalline,4TBDMS,isomer #12COC1OC(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)C3628.3Semi standard non polar33892256
Cellulose, microcrystalline,4TBDMS,isomer #13COC1OC(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)C3638.4Semi standard non polar33892256
Cellulose, microcrystalline,4TBDMS,isomer #14COC1OC(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)C3641.4Semi standard non polar33892256
Cellulose, microcrystalline,4TBDMS,isomer #15COC1OC(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)C3647.9Semi standard non polar33892256
Cellulose, microcrystalline,4TBDMS,isomer #2COC1OC(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)C1O3642.3Semi standard non polar33892256
Cellulose, microcrystalline,4TBDMS,isomer #3COC1OC(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)C3629.1Semi standard non polar33892256
Cellulose, microcrystalline,4TBDMS,isomer #4COC1OC(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)C1O3640.9Semi standard non polar33892256
Cellulose, microcrystalline,4TBDMS,isomer #5COC1OC(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)C3633.4Semi standard non polar33892256
Cellulose, microcrystalline,4TBDMS,isomer #6COC1OC(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)C3629.2Semi standard non polar33892256
Cellulose, microcrystalline,4TBDMS,isomer #7COC1OC(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)C1O3629.9Semi standard non polar33892256
Cellulose, microcrystalline,4TBDMS,isomer #8COC1OC(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)C3625.5Semi standard non polar33892256
Cellulose, microcrystalline,4TBDMS,isomer #9COC1OC(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)C3643.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cellulose, microcrystalline GC-MS (Non-derivatized) - 70eV, Positivesplash10-0k9i-3329000000-2b7bd69033e8a4fea64a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cellulose, microcrystalline GC-MS (4 TMS) - 70eV, Positivesplash10-0006-2530049000-acec56240fea648a26122017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cellulose, microcrystalline GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cellulose, microcrystalline GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cellulose, microcrystalline 10V, Positive-QTOFsplash10-0fi1-0906000000-b19bb368e9790707b7722015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cellulose, microcrystalline 20V, Positive-QTOFsplash10-004j-0901000000-d869c87752021f258bbe2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cellulose, microcrystalline 40V, Positive-QTOFsplash10-004i-3900000000-a1806572ce850023c8402015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cellulose, microcrystalline 10V, Negative-QTOFsplash10-014l-1729000000-921f3b1973839009f95f2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cellulose, microcrystalline 20V, Negative-QTOFsplash10-002f-2902000000-93b9abe78be7e8bc1c7b2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cellulose, microcrystalline 40V, Negative-QTOFsplash10-01vo-6900000000-24f31e79b13fb58169192015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cellulose, microcrystalline 10V, Negative-QTOFsplash10-014i-0209000000-59d4bec3247cdead56722021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cellulose, microcrystalline 20V, Negative-QTOFsplash10-016r-4948000000-7a4b110014b05330fed42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cellulose, microcrystalline 40V, Negative-QTOFsplash10-0596-9310000000-b79abc5ca8f54ee5ef9c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cellulose, microcrystalline 10V, Positive-QTOFsplash10-00di-0609000000-0dcb8fef7c013777f12e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cellulose, microcrystalline 20V, Positive-QTOFsplash10-004j-1900000000-3ea35321e04f2cba1d3a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cellulose, microcrystalline 40V, Positive-QTOFsplash10-0bvj-9710000000-bb5f9bcfdec86cf6b78a2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009136
KNApSAcK IDNot Available
Chemspider ID19205056
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14055602
PDB IDNot Available
ChEBI ID62968
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .