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    The database and ontology of Chemical Entities of Biological Interest

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cucurbit[8]uril (CHEBI:51433)

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ChEBI Name cucurbit[8]uril
ChEBI ID CHEBI:51433
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
See structure as:  Image  Applet
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Formula Source
C48H48N32O16 ChEBI
Net Charge 0
Average Mass 1329.10080
InChI
InChI=1S/C48H48N32O16/c81-33-49-1-50-18-20-54(34(50)82)4-58-22-24-62(38(58)86)8-66-26-28-70(42(66)90)12-74-30-32-78(46(74)94)15-77-31-29-73(45(77)93)11-69-27-25-65(41(69)89)7-61-23-21-57(37(61)85)3-53(33)19-17(49)51-2-52(18)36(84)56(20)6-60(22)40(88)64(24)10-68(26)44(92)72(28)14-76(30)48(96)80(32)16-79(31)47(95)75(29)13-71(27)43(91)67(25)9-63(23)39(87)59(21)5-55(19)35(51)83/h17-32H,1-16H2/t17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-
InChIKey
CONWISUOKHSUDR-LBCLZKRDSA-N
SMILES
[H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N%15CN%16C(=O)N%17CN(C3=O)[C@]1([H])N1CN3C(=O)N(CN%18C(=O)N(CN%19C(=O)N(CN%20C(=O)N(CN%21C(=O)N(CN%22C(=O)N(CN%23C(=O)N(CN2C1=O)[C@]4([H])[C@@]5%23[H])[C@]6([H])[C@@]7%22[H])[C@]8([H])[C@@]9%21[H])[C@]%10([H])[C@@]%11%20[H])[C@]%12([H])[C@@]%13%19[H])[C@]%14([H])[C@@]%15%18[H])[C@]%16([H])[C@@]%173[H]
ChEBI Ontology
Outgoing cucurbit[8]uril (CHEBI:51433) is a cucurbituril (CHEBI:51431)
Synonym Source
CB[8] ChEBI
Registry Numbers Types Sources
1667104 Gmelin Registry Number Gmelin
8895183 Beilstein Registry Number Beilstein
Last Modified
20 janvier 2009

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