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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:33:34 UTC
Update Date2022-03-07 02:52:21 UTC
HMDB IDHMDB0029925
Secondary Accession Numbers
  • HMDB29925
Metabolite Identification
Common NameMethyl cellulose
DescriptionMethyl cellulose is a stabiliser, thickener and emulsifier for foodstuffs Different kinds of methyl cellulose can be prepared depending on the number of hydroxyl groups substituted. Cellulose is a polymer consisting of numerous linked glucose molecules, each of which exposes three hydroxyl groups. The Degree of Substitution (DS) of a given form of methyl cellulose is defined as the average number of substituted hydroxyl groups per glucose. The theoretical maximum is thus a DS of 3.0, however more typical values are 1.3 2.6. Methyl cellulose (or methylcellulose) is a chemical compound derived from cellulose. It is a hydrophilic white powder in pure form and dissolves in cold (but not in hot) water, forming a clear viscous solution or gel. It is sold under a variety of trade names and is used as a thickener and emulsifier in various food and cosmetic products, and also as a treatment of constipation. Like cellulose, it is not digestible, not toxic, and not allergenic
Structure
Data?1563861911
Synonyms
ValueSource
e461HMDB
FEMA 2696HMDB
Cellulose, methylMeSH
DacryolarmesMeSH
Methyl celluloseMeSH
MethylcelluloseMeSH
BFLMeSH
CellothylMeSH
MethocelMeSH
CelevacMeSH
CelluloneMeSH
CitrucelMeSH
CologelMeSH
MuciplasmaMeSH
Chemical FormulaC20H38O11
Average Molecular Weight454.5091
Monoisotopic Molecular Weight454.241412058
IUPAC Name(6S)-3,4,5-trimethoxy-2-(methoxymethyl)-6-{[(3R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxy}oxane
Traditional Name(6S)-3,4,5-trimethoxy-2-(methoxymethyl)-6-{[(3R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxy}oxane
CAS Registry Number9004-67-5
SMILES
COCC1O[C@@H](O[C@@H]2C(COC)OC(OC)C(OC)C2OC)C(OC)C(OC)C1OC
InChI Identifier
InChI=1S/C20H38O11/c1-21-9-11-13(23-3)15(24-4)18(27-7)20(30-11)31-14-12(10-22-2)29-19(28-8)17(26-6)16(14)25-5/h11-20H,9-10H2,1-8H3/t11?,12?,13?,14-,15?,16?,17?,18?,19?,20+/m1/s1
InChI KeyYLGXILFCIXHCMC-JHGZEJCSSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
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
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Dialkyl ether
  • Acetal
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility33200 @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.03 g/LALOGPS
logP0.15ALOGPS
logP0.44ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area101.53 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity106.35 m³·mol⁻¹ChemAxon
Polarizability47.76 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+202.17131661259
DarkChem[M-H]-196.21731661259
DeepCCS[M+H]+202.48130932474
DeepCCS[M-H]-200.12330932474
DeepCCS[M-2H]-233.94330932474
DeepCCS[M+Na]+208.97730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl celluloseCOCC1O[C@@H](O[C@@H]2C(COC)OC(OC)C(OC)C2OC)C(OC)C(OC)C1OC2827.6Standard polar33892256
Methyl celluloseCOCC1O[C@@H](O[C@@H]2C(COC)OC(OC)C(OC)C2OC)C(OC)C(OC)C1OC2254.3Standard non polar33892256
Methyl celluloseCOCC1O[C@@H](O[C@@H]2C(COC)OC(OC)C(OC)C2OC)C(OC)C(OC)C1OC2557.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methyl cellulose GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-1614900000-0286c2f0fa8dbf8bce212017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl cellulose 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 - Methyl cellulose 10V, Positive-QTOFsplash10-059i-0090600000-f8780a8e532e35c16f5d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl cellulose 20V, Positive-QTOFsplash10-052r-1190100000-307c6f2763eef187dd122017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl cellulose 40V, Positive-QTOFsplash10-059b-5690000000-a0f998789de3da13094d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl cellulose 10V, Negative-QTOFsplash10-0uki-0150900000-e72794ccda3591b7333b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl cellulose 20V, Negative-QTOFsplash10-00kr-1292200000-b200364e52accea083542017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl cellulose 40V, Negative-QTOFsplash10-000i-6981100000-3dba7080973c81b4e64b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl cellulose 10V, Negative-QTOFsplash10-0udi-1008900000-ce4647e7b2353d218ee52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl cellulose 20V, Negative-QTOFsplash10-0kmi-5253900000-5c8aae5520986f864f912021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl cellulose 40V, Negative-QTOFsplash10-0a4i-9643100000-f4e26fa1750d619731f22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl cellulose 10V, Positive-QTOFsplash10-0a4i-0000900000-7f82eb4547f4c9c3946f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl cellulose 20V, Positive-QTOFsplash10-059i-2294700000-85f764d74340ab7a3a3e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl cellulose 40V, Positive-QTOFsplash10-00kr-7946000000-eda15ba9fe6a25fc13b12021-09-24Wishart 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 IDFDB001184
KNApSAcK IDNot Available
Chemspider ID21241561
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMethyl cellulose
METLIN IDNot Available
PubChem Compound51063134
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1032661
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .