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CHEBI:213348 - 6-O-tetraacetyl(A,B,C,E)-alpha-cyclodextrin

ChEBI IDCHEBI:213348
ChEBI Name6-O-tetraacetyl(A,B,C,E)-alpha-cyclodextrin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H68O34
Net Charge0
Average Mass1140.994
Monoisotopic Mass1140.35920
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]6COC(C)=O)O[C@@H]5COC(C)=O)O[C@@H]4COC(C)=O)O[C@@H]3CO
WURCSWURCS=2.0/2,6,6/[a2122h-1x_1-5_6*OCC/3=O][a2122h-1x_1-5]/1-1-1-2-1-2/a1-f4_a4-b1_b4-c1_c4-d1_d4-e1_e4-f1
InChIInChI=1S/C44H68O34/c1-11(47)63-7-17-35-23(53)29(59)41(69-17)73-33-15(5-45)68-40(28(58)22(33)52)76-36-18(8-64-12(2)48)71-43(31(61)25(36)55)78-38-20(10-66-14(4)50)72-44(32(62)26(38)56)77-37-19(9-65-13(3)49)70-42(30(60)24(37)54)74-34-16(6-46)67-39(75-35)27(57)21(34)51/h15-46,51-62H,5-10H2,1-4H3/t15-,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?/m1/s1
InChIKeyLTWPNGUXWAVWAG-PPLKITMRSA-N
Species of MetaboliteComponentSourceComments
Anabaenaspecies XSPORK2A (ncbitaxon:1771346) - PubMed (26474830)
ChEBI Ontology
Outgoing Relation(s)
6-O-tetraacetyl(A,B,C,E)-alpha-cyclodextrin (CHEBI:213348) 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)-15,20,25-tris(acetyloxymethyl)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,30-bis(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