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CHEBI:213318 - 6-O-acetyl-alpha-cyclodextrin

ChEBI IDCHEBI:213318
ChEBI Name6-O-acetyl-alpha-cyclodextrin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC38H62O31
Net Charge0
Average Mass1014.883
Monoisotopic Mass1014.32751
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]3CO
WURCSWURCS=2.0/2,6,6/[a2122h-1x_1-5_6*OCC/3=O][a2122h-1x_1-5]/1-2-2-2-2-2/a1-f4_a4-b1_b4-c1_c4-d1_d4-e1_e4-f1
InChIInChI=1S/C38H62O31/c1-8(44)57-7-14-32-20(50)26(56)38(63-14)68-31-13(6-43)61-36(24(54)18(31)48)66-29-11(4-41)59-34(22(52)16(29)46)64-27-9(2-39)58-33(21(51)15(27)45)65-28-10(3-40)60-35(23(53)17(28)47)67-30-12(5-42)62-37(69-32)25(55)19(30)49/h9-43,45-56H,2-7H2,1H3/t9-,10-,11-,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?/m1/s1
InChIKeyYWBCZVONXLGWHV-SDVIBVGKSA-N
Species of MetaboliteComponentSourceComments
Anabaenaspecies XSPORK2A (ncbitaxon:1771346) - PubMed (26474830)
ChEBI Ontology
Outgoing Relation(s)
6-O-acetyl-alpha-cyclodextrin (CHEBI:213318) 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)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(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