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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
CHEBI:60056 - cocaine(1+)
Main
ChEBI Ontology
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ChEBI Name
cocaine(1+)
ChEBI ID
CHEBI:60056
Definition
The conjugate base of cocaine arising from protonation of the tertiary amino group; major species at pH 7.3.
Stars
This entity has been manually annotated by the ChEBI Team.
Submitter
Kristian Axelsen
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Formula
C17H22NO4
Net Charge
+1
Average Mass
304.36090
Monoisotopic Mass
304.15433
InChI
InChI=1S/C17H21NO4/c1-
18-
12-
8-
9-
13(18)
15(17(20)
21-
2)
14(10-
12)
22-
16(19)
11-
6-
4-
3-
5-
7-
11/h3-
7,12-
15H,8-
10H2,1-
2H3/p+1/t12-
,13+,14-
,15+/m0/s1
InChIKey
ZPUCINDJVBIVPJ-LJISPDSOSA-O
SMILES
[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)[NH+]2C
Metabolite of Species
Details
Homo sapiens
(NCBI:txid9606)
See:
DOI
Roles Classification
Biological Role
(s):
human metabolite
Any mammalian metabolite produced during a metabolic reaction in humans (
Homo sapiens
).
metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via
alkaloid
)
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
cocaine(1+) (
CHEBI:60056
)
has role
human metabolite (
CHEBI:77746
)
cocaine(1+) (
CHEBI:60056
)
is a
ammonium ion derivative (
CHEBI:35274
)
cocaine(1+) (
CHEBI:60056
)
is a
tropane alkaloid (
CHEBI:37332
)
cocaine(1+) (
CHEBI:60056
)
is conjugate acid of
cocaine (
CHEBI:27958
)
Incoming
cocaine hydrochloride (
CHEBI:613010
)
has part
cocaine(1+) (
CHEBI:60056
)
cocaine (
CHEBI:27958
)
is conjugate base of
cocaine(1+) (
CHEBI:60056
)
IUPAC Name
(1
R
,2
R
,3
S
,5
S
)-
3-
(benzoyloxy)-
2-
(methoxycarbonyl)-
8-
methyl-
8-
azoniabicyclo[3.2.1]octane
Synonyms
Sources
cocaine
UniProt
cocaine cation
ChEBI
Registry Numbers
Types
Sources
2542129
Gmelin Registry Number
Gmelin
341636
Gmelin Registry Number
Gmelin
Last Modified
10 March 2014