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CHEBI:213336 - 6-O-triacetyl(A,B,C)-alpha-cyclodextrin

ChEBI IDCHEBI:213336
ChEBI Name6-O-triacetyl(A,B,C)-alpha-cyclodextrin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H66O33
Net Charge0
Average Mass1098.957
Monoisotopic Mass1098.34863
SMILESCC(=O)OC[C@H]1OC2O[C@H]3[C@H](O)[C@@H](O)C(O[C@H]4[C@H](O)[C@@H](O)C(O[C@H]5[C@H](O)[C@@H](O)C(O[C@H]6[C@H](O)[C@@H](O)C(O[C@H]7[C@H](O)[C@@H](O)C(O[C@H]1[C@H](O)[C@H]2O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4COC(C)=O)O[C@@H]3COC(C)=O
WURCSWURCS=2.0/2,6,6/[a2122h-1x_1-5_6*OCC/3=O][a2122h-1x_1-5]/1-1-1-2-2-2/a1-f4_a4-b1_b4-c1_c4-d1_d4-e1_e4-f1
InChIInChI=1S/C42H66O33/c1-10(46)61-7-16-34-23(53)29(59)41(68-16)75-36-18(9-63-12(3)48)69-42(30(60)24(36)54)74-35-17(8-62-11(2)47)67-40(28(58)22(35)52)72-33-15(6-45)65-38(26(56)20(33)50)70-31-13(4-43)64-37(25(55)19(31)49)71-32-14(5-44)66-39(73-34)27(57)21(32)51/h13-45,49-60H,4-9H2,1-3H3/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37?,38?,39?,40?,41?,42?/m1/s1
InChIKeyWHFOCKDBMPPPNF-YFUQKLGGSA-N
Species of MetaboliteComponentSourceComments
Anabaenaspecies XSPORK2A (ncbitaxon:1771346) - PubMed (26474830)
ChEBI Ontology
Outgoing Relation(s)
6-O-triacetyl(A,B,C)-alpha-cyclodextrin (CHEBI:213336) is a oligosaccharide (CHEBI:50699)
IUPAC Name 
[(1S,5R,6S,10R,11S,15R,16S,20R,21S,25R,26S,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-25,30-bis(acetyloxymethyl)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20-tris(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl acetate