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CHEBI:63312 - O-benzoylecgonine 5-carboxypentyl ester
| Formula | C22H29NO6 |
| Net Charge | 0 |
| Average Mass | 403.475 |
| Monoisotopic Mass | 403.19949 |
| SMILES | [H][C@]12CC[C@]([H])([C@@H](C(=O)OCCCCCC(=O)O)[C@@H](OC(=O)c3ccccc3)C1)N2C |
| InChI | InChI=1S/C22H29NO6/c1-23-16-11-12-17(23)20(22(27)28-13-7-3-6-10-19(24)25)18(14-16)29-21(26)15-8-4-2-5-9-15/h2,4-5,8-9,16-18,20H,3,6-7,10-14H2,1H3,(H,24,25)/t16-,17+,18-,20+/m0/s1 |
| InChIKey | SORJFXHTZLIBBZ-HLNWXESRSA-N |
| Roles Classification |
|---|
| Chemical Role: | Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base). |
| Biological Role: | hapten Any substance capable of eliciting an immune response only when attached to a large carrier such as a protein. Examples include dinitrophenols; oligosaccharides; peptides; and heavy metals. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| O-benzoylecgonine 5-carboxypentyl ester (CHEBI:63312) has functional parent ecgonine (CHEBI:4743) |
| O-benzoylecgonine 5-carboxypentyl ester (CHEBI:63312) has role hapten (CHEBI:59174) |
| O-benzoylecgonine 5-carboxypentyl ester (CHEBI:63312) is a azabicycloalkane (CHEBI:38295) |
| O-benzoylecgonine 5-carboxypentyl ester (CHEBI:63312) is a benzoate ester (CHEBI:36054) |
| O-benzoylecgonine 5-carboxypentyl ester (CHEBI:63312) is a monocarboxylic acid (CHEBI:25384) |
| IUPAC Name |
|---|
| 6-({[(R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]oct-2-yl]carbonyl}oxy)hexanoic acid |
| Synonyms | Source |
|---|---|
| ecgonine benzoate 5-carboxypentyl ester | ChEBI |
| GNC hapten | ChEBI |
| GNC | ChEBI |
| cocaine analog GNC | ChEBI |
| hapten GNC | ChEBI |
| cocaine hapten GNC | ChEBI |
| Registry Numbers | Sources |
|---|---|
| Reaxys:9957318 | Reaxys |
| CAS:173443-27-1 | ChEBI |
| Citations |
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