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CHEBI:213325 - 6-O-diacetyl(A,B)-alpha-cyclodextrin

ChEBI IDCHEBI:213325
ChEBI Name6-O-diacetyl(A,B)-alpha-cyclodextrin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H64O32
Net Charge0
Average Mass1056.920
Monoisotopic Mass1056.33807
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]4CO)O[C@@H]3COC(C)=O
WURCSWURCS=2.0/2,6,6/[a2122h-1x_1-5_6*OCC/3=O][a2122h-1x_1-5]/1-2-2-2-2-1/a1-f4_a4-b1_b4-c1_c4-d1_d4-e1_e4-f1
InChIInChI=1S/C40H64O32/c1-9(45)59-7-15-33-22(52)28(58)40(66-15)72-34-16(8-60-10(2)46)65-39(27(57)21(34)51)70-32-14(6-44)63-37(25(55)19(32)49)68-30-12(4-42)61-35(23(53)17(30)47)67-29-11(3-41)62-36(24(54)18(29)48)69-31-13(5-43)64-38(71-33)26(56)20(31)50/h11-44,47-58H,3-8H2,1-2H3/t11-,12-,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?/m1/s1
InChIKeyVLCCEAXCRNFUDB-YNDJXNPESA-N
Species of MetaboliteComponentSourceComments
Anabaenaspecies XSPORK2A (ncbitaxon:1771346) - PubMed (26474830)
ChEBI Ontology
Outgoing Relation(s)
6-O-diacetyl(A,B)-alpha-cyclodextrin (CHEBI:213325) 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)-30-(acetyloxymethyl)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25-tetrakis(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