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CHEBI:213361 - 6-O-acetyl-beta-cyclodextrin

ChEBI IDCHEBI:213361
ChEBI Name6-O-acetyl-beta-cyclodextrin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H72O36
Net Charge0
Average Mass1177.024
Monoisotopic Mass1176.38033
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]3CO
WURCSWURCS=2.0/2,7,7/[a2122h-1x_1-5_6*OCC/3=O][a2122h-1x_1-5]/1-2-2-2-2-2-2/a1-g4_a4-b1_b4-c1_c4-d1_d4-e1_e4-f1_f4-g1
InChIInChI=1S/C44H72O36/c1-9(51)66-8-16-37-23(58)30(65)44(73-16)79-36-15(7-50)71-42(28(63)21(36)56)77-34-13(5-48)69-40(26(61)19(34)54)75-32-11(3-46)67-38(24(59)17(32)52)74-31-10(2-45)68-39(25(60)18(31)53)76-33-12(4-47)70-41(27(62)20(33)55)78-35-14(6-49)72-43(80-37)29(64)22(35)57/h10-50,52-65H,2-8H2,1H3/t10-,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?,39?,40?,41?,42?,43?,44?/m1/s1
InChIKeyHECSPEHQYGRENG-XHEUZJRWSA-N
Species of MetaboliteComponentSourceComments
Anabaenaspecies XSPORK2A (ncbitaxon:1771346) - PubMed (26474830)
ChEBI Ontology
Outgoing Relation(s)
6-O-acetyl-beta-cyclodextrin (CHEBI:213361) 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)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-hexakis(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-10-yl]methyl acetate