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CHEBI:53498 - triacetylcellulose

Default Structure
ChEBI IDCHEBI:53498
ChEBI Nametriacetylcellulose
Stars
DefinitionA (1→4)-β-D-glucan compound formed by total acetylation of cellulose.
Last Modified20 January 2010
Submitterburchh
DownloadsMolfile
Formula(C12H16O8)n.C28H38O19
Net Charge0
Average Mass966.845
Monoisotopic Mass966.28525
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)O[C@@H]3COC(C)=O)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
WURCSWURCS=2.0/3,3,2/[a2122h-1b_1-5_1*OCC/3=O_2*OCC/3=O_3*OCC/3=O_6*OCC/3=O][a2122h-1b_1-5_2*OCC/3=O_3*OCC/3=O_6*OCC/3=O][a2122h-1b_1-5_2*OCC/3=O_3*OCC/3=O_4*OCC/3=O_6*OCC/3=O]/1-2-3/a4-b1_b4-c1
InChIInChI=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
InChIKeyNNLVGZFZQQXQNW-ADJNRHBOSA-N
ChEBI Ontology
Outgoing Relation(s)
triacetylcellulose (CHEBI:53498) has functional parent (1→4)-β-D-glucan (CHEBI:18246)
triacetylcellulose (CHEBI:53498) is a β-D-glucan (CHEBI:28793)
Synonyms  Source
cellulose triacetateSUBMITTER
TACSUBMITTER
triacetyl celluloseSUBMITTER
Registry NumbersSources
Beilstein:8193428Beilstein
CAS:9012-09-3ChemIDplus
CAS:9012-09-3NIST Chemistry WebBook