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CHEBI:213374 - 6-O-triacetyl(A,B,D)-beta-cyclodextrin

ChEBI IDCHEBI:213374
ChEBI Name6-O-triacetyl(A,B,D)-beta-cyclodextrin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H76O38
Net Charge0
Average Mass1261.098
Monoisotopic Mass1260.40146
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]7COC(C)=O)O[C@@H]6COC(C)=O)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO
WURCSWURCS=2.0/2,7,7/[a2122h-1x_1-5_6*OCC/3=O][a2122h-1x_1-5]/1-2-1-1-2-2-2/a1-g4_a4-b1_b4-c1_c4-d1_d4-e1_e4-f1_f4-g1
InChIInChI=1S/C48H76O38/c1-11(53)70-8-18-39-25(60)32(67)46(77-18)82-37-16(6-51)74-43(29(64)22(37)57)80-35-14(4-49)73-42(28(63)21(35)56)81-36-15(5-50)75-44(30(65)23(36)58)85-40-19(9-71-12(2)54)79-48(34(69)27(40)62)86-41-20(10-72-13(3)55)78-47(33(68)26(41)61)83-38-17(7-52)76-45(84-39)31(66)24(38)59/h14-52,56-69H,4-10H2,1-3H3/t14-,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?,47?,48?/m1/s1
InChIKeyQODXNYIDQROXPI-BWHFUXPYSA-N
Species of MetaboliteComponentSourceComments
Anabaenaspecies XSPORK2A (ncbitaxon:1771346) - PubMed (26474830)
ChEBI Ontology
Outgoing Relation(s)
6-O-triacetyl(A,B,D)-beta-cyclodextrin (CHEBI:213374) 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)-15,20-bis(acetyloxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,25,30,35-tetrakis(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-5-yl]methyl acetate