You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:26 UTC
Update Date2019-07-23 06:10:30 UTC
HMDB IDHMDB0032198
Secondary Accession Numbers
  • HMDB32198
Metabolite Identification
Common NameCellulose triacetate
DescriptionCellulose triacetate (triacetate, CTA, or TAC) is a chemical compound produced from cellulose and is a source of acetate esters, typically acetic anhydride. Cellulose triacetate is commonly used for the creation of fibres and film base. It is chemically similar to cellulose acetate. Its distinguishing characteristic is that at least 92 percent of the hydroxyl groups are acetylated. During the manufacture of cellulose triacetate, the cellulose is completely acetylated whereas in normal cellulose acetate or cellulose diacetate, it is only partially acetylated. Cellulose triacetate is significantly more heat-resistant than cellulose acetate (Wikipedia ). Cellulose triacetate is used as a food additive (EAFUS: Everything Added to Food in the United States).
Structure
Data?1563862230
Synonyms
ValueSource
Cellulose triacetic acidGenerator
Tacrine-melatonin hybrid 6bHMDB
TriacetylcelluloseHMDB
TriacetateHMDB
CTAHMDB
TACHMDB
Cellulose triacetateMeSH
[(2R,3R,4S,5R,6S)-3,4,5-Tris(acetyloxy)-6-{[(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-{[(2R,3R,4S,5R,6S)-4,5,6-tris(acetyloxy)-2-[(acetyloxy)methyl]oxan-3-yl]oxy}oxan-3-yl]oxy}oxan-2-yl]methyl acetic acidGenerator
Chemical Formula(C12H16O8)nC28H38O19
Average Molecular WeightNot Available
Monoisotopic Molecular WeightNot Available
IUPAC Namecellulose triacetate
Traditional Namecellulose triacetate
CAS Registry Number9012-09-3
SMILES
CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](COC(C)=O)O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChI Identifier
InChI=1S/C40H54O27/c1-15(41)52-12-26-29(55-18(4)44)32(56-19(5)45)36(60-23(9)49)39(64-26)67-31-28(14-54-17(3)43)65-40(37(61-24(10)50)34(31)58-21(7)47)66-30-27(13-53-16(2)42)63-38(62-25(11)51)35(59-22(8)48)33(30)57-20(6)46/h26-40H,12-14H2,1-11H3/t26-,27-,28-,29-,30-,31-,32+,33+,34+,35-,36-,37-,38-,39+,40+/m1/s1
InChI KeyNNLVGZFZQQXQNW-ADJNRHBOSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentOligosaccharides
Alternative Parents
Substituents
  • Oligosaccharide
  • O-glycosyl compound
  • Glycosyl compound
  • Oxane
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Acetal
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00057 g/LALOGPS
logP1.46ALOGPS
logS-3.6ALOGPS
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0571-2014032009-baf54617c820d217a1a7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002k-2039072004-f4b73baaff6b0473f58aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01rj-5059072003-42f5a4d704ec2280f084Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ab9-4001001009-06afb28a14c3539a1bd0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4j-9123422306-3eb9a47568837227b607Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9012011010-14b241bf45839202f854Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB009137
KNApSAcK IDNot Available
Chemspider ID23107163
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCellulose triacetate
METLIN IDNot Available
PubChem Compound44263853
PDB IDNot Available
ChEBI ID53498
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .