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    The database and ontology of Chemical Entities of Biological Interest

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cucurbit[5]uril (CHEBI:51435)

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ChEBI Name cucurbit[5]uril
ChEBI ID CHEBI:51435
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
See structure as:  Image  Applet
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Formula Source
C30H30N20O10 ChEBI
Net Charge 0
Average Mass 830.68800
InChI
InChI=1S/C30H30N20O10/c51-21-31-1-32-12-14-36(22(32)52)4-40-16-18-44(26(40)56)8-48-20-19-47(29(48)59)7-43-17-15-39(25(43)55)3-35(21)13-11(31)33-2-34(12)24(54)38(14)6-42(16)28(58)46(18)10-50(20)30(60)49(19)9-45(17)27(57)41(15)5-37(13)23(33)53/h11-20H,1-10H2/t11-,12+,13+,14-,15-,16+,17+,18-,19-,20+
InChIKey
VKSVEHYLRGITRK-QVQDFVARSA-N
SMILES
[H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN(C3=O)[C@]1([H])N1CN3C(=O)N(CN%12C(=O)N(CN%13C(=O)N(CN%14C(=O)N(CN2C1=O)[C@]4([H])[C@@]5%14[H])[C@]6([H])[C@@]7%13[H])[C@]8([H])[C@@]9%12[H])[C@]%10([H])[C@@]%113[H]
ChEBI Ontology
Outgoing cucurbit[5]uril (CHEBI:51435) is a cucurbituril (CHEBI:51431)
Incoming cucurbit[5]uril—cucurbit[10]uril (CHEBI:51441) has part cucurbit[5]uril (CHEBI:51435)
Synonym Source
CB[5] ChEBI
Registry Numbers Types Sources
2632103 Gmelin Registry Number Gmelin
9036846 Beilstein Registry Number Beilstein
Last Modified
20 enero 2009

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