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CHEBI:213366 - 6-O-diacetyl(A,B)-beta-cyclodextrin

ChEBI IDCHEBI:213366
ChEBI Name6-O-diacetyl(A,B)-beta-cyclodextrin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC46H74O37
Net Charge0
Average Mass1219.061
Monoisotopic Mass1218.39089
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]8[C@H](O)[C@@H](O)C(O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3COC(C)=O
WURCSWURCS=2.0/2,7,7/[a2122h-1x_1-5_6*OCC/3=O][a2122h-1x_1-5]/1-2-2-2-2-2-1/a1-g4_a4-b1_b4-c1_c4-d1_d4-e1_e4-f1_f4-g1
InChIInChI=1S/C46H74O37/c1-10(52)68-8-17-38-25(60)32(67)46(76-17)83-39-18(9-69-11(2)53)75-45(31(66)24(39)59)81-37-16(7-51)73-43(29(64)22(37)57)79-35-14(5-49)71-41(27(62)20(35)55)77-33-12(3-47)70-40(26(61)19(33)54)78-34-13(4-48)72-42(28(63)21(34)56)80-36-15(6-50)74-44(82-38)30(65)23(36)58/h12-51,54-67H,3-9H2,1-2H3/t12-,13-,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?,43?,44?,45?,46?/m1/s1
InChIKeyUCUNWKDZYBIYIT-CHTQTTGYSA-N
Species of MetaboliteComponentSourceComments
Anabaenaspecies XSPORK2A (ncbitaxon:1771346) - PubMed (26474830)
ChEBI Ontology
Outgoing Relation(s)
6-O-diacetyl(A,B)-beta-cyclodextrin (CHEBI:213366) is a oligosaccharide (CHEBI:50699)
IUPAC Name 
[(1S,5R,6S,10R,11S,15R,16S,20R,21S,25R,26S,30R,31S,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-10-(acetyloxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,20,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-15-yl]methyl acetate