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    The database and ontology of Chemical Entities of Biological Interest

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cucurbit[7]uril (CHEBI:51434)

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ChEBI Name cucurbit[7]uril
ChEBI ID CHEBI:51434
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
See structure as:  Image  Applet
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Formula Source
C42H42N28O14 ChEBI
Net Charge 0
Average Mass 1162.96320
InChI
InChI=1S/C42H42N28O14/c71-29-43-1-44-16-18-48(30(44)72)4-52-20-22-56(34(52)76)8-60-24-26-64(38(60)80)12-68-28-27-67(41(68)83)11-63-25-23-59(37(63)79)7-55-21-19-51(33(55)75)3-47(29)17-15(43)45-2-46(16)32(74)50(18)6-54(20)36(78)58(22)10-62(24)40(82)66(26)14-70(28)42(84)69(27)13-65(25)39(81)61(23)9-57(21)35(77)53(19)5-49(17)31(45)73/h15-28H,1-14H2/t15-,16+,17+,18-,19-,20+,21+,22-,23-,24+,25+,26-,27-,28+
InChIKey
ZDOBFUIMGBWEAB-XGFHMVPTSA-N
SMILES
[H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N%15CN(C3=O)[C@]1([H])N1CN3C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN%18C(=O)N(CN%19C(=O)N(CN%20C(=O)N(CN2C1=O)[C@]4([H])[C@@]5%20[H])[C@]6([H])[C@@]7%19[H])[C@]8([H])[C@@]9%18[H])[C@]%10([H])[C@@]%11%17[H])[C@]%12([H])[C@@]%13%16[H])[C@]%14([H])[C@@]%153[H]
ChEBI Ontology
Outgoing cucurbit[7]uril (CHEBI:51434) is a cucurbituril (CHEBI:51431)
Incoming cucurbit[7]uril—oxaliplatin (CHEBI:51436) has part cucurbit[7]uril (CHEBI:51434)
Synonym Source
CB[7] ChEBI
Registry Numbers Types Sources
2047207 Gmelin Registry Number Gmelin
9038507 Beilstein Registry Number Beilstein
Last Modified
22 enero 2009

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