benzoylecgonine (Q2499888)

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chemical compound

(-)-benzoylecgonine
Benzoylecgonine hydrate
Benzoylecgonine solution
Benzoylecogonine
Ecgonine benzoate
O-benzoyl-(-)-ecgonine
O-benzoylecgonine
(1R,2R,3S,5S)-8-methyl-3-[(phenylcarbonyl)oxy]-8-azabicyclo[3.2.1]octane-2-carboxylic acid
BEG
BCG
3-(Benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
Benzoylecgonine

Language	Label	Description	Also known as
English	benzoylecgonine	chemical compound	(-)-benzoylecgonine Benzoylecgonine hydrate Benzoylecgonine solution Benzoylecogonine Ecgonine benzoate O-benzoyl-(-)-ecgonine O-benzoylecgonine (1R,2R,3S,5S)-8-methyl-3-[(phenylcarbonyl)oxy]-8-azabicyclo[3.2.1]octane-2-carboxylic acid BEG BCG 3-(Benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid Benzoylecgonine

Statements

type of chemical entity

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tropane alkaloids

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carboxylic acid

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chemical structure

Benzoylecgonine-2D-skeletal.png
1,100 × 770; 44 KB

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image of molecular model or crystal lattice model

Benzoylecgonine-3D-balls.png
1,100 × 622; 164 KB

ball-and-stick model

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289.131±0 dalton

1 reference

language of work or name

benzoylecgonine (English)

19 October 2016

chemical formula

C₁₆H₁₉NO₄

1 reference

language of work or name

benzoylecgonine (English)

18 November 2016

canonical SMILES

CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)O

1 reference

language of work or name

benzoylecgonine (English)

18 November 2016

isomeric SMILES

CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)O

1 reference

language of work or name

benzoylecgonine (English)

18 November 2016

Erythroxylum coca

2 references

Identification and quantitation of alkaloids in coca tea

A study of the chemical composition of Erythroxylum coca var. coca leaves collected in two ecological regions of Bolivia

Commons category

Benzoylecgonine

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Identifiers

InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1

1 reference

language of work or name

benzoylecgonine (English)

18 November 2016

GVGYEFKIHJTNQZ-RFQIPJPRSA-N

2 references

language of work or name

benzoylecgonine (English)

18 November 2016

ChEBI release 2020-09-01

CAS Registry Number

2 references

Global Substance Registration System

language of work or name

benzoylecgonine (English)

18 November 2016

GVGYEFKIHJTNQZ-RFQIPJPRSA-N

CAS Common Chemistry

9 April 2021

https://commonchemistry.cas.org/detail?cas_rn=519-09-5

1 reference

language of work or name

Benzoylecgonine (English)

18 November 2016

2 references

language of work or name

benzoylecgonine (English)

18 November 2016

matched by identifier from

GVGYEFKIHJTNQZ-RFQIPJPRSA-N

1 reference

matched by identifier from

GVGYEFKIHJTNQZ-RFQIPJPRSA-N

Reaxys registry number

89637

1 reference

language of work or name

ecgonine benzoate (English)

19 October 2016

mapping relation type

2 references

language of work or name

THERACYS (English)

18 November 2016

matched by identifier from

International Chemical Identifier

InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1

1 reference

language of work or name

THERACYS (English)

18 November 2016

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

GVGYEFKIHJTNQZ-RFQIPJPRSA-N

MassBank accession ID

MSBNK-Waters-WA000676

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MSBNK-Waters-WA000677

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MSBNK-Waters-WA000678

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MSBNK-Waters-WA000679

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MSBNK-Waters-WA000680

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DSSTox substance ID

2 references

Mapping file of InChIStrings, InChIKeys and DTXSIDs for the EPA CompTox Dashboard

matched by identifier from

GVGYEFKIHJTNQZ-RFQIPJPRSA-N

DSSTOX compound identifier

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1 reference

Global Substance Registration System

language of work or name

benzoylecgonine (English)

18 November 2016

ECHA Substance Infocard ID

1 reference

ECHA Substance Infocard database

ECHA Substance Infocard ID

27 December 2018

O-benzoylecgonine (English)

CAS no.: 519-09-5 (English)

1 reference

matched by identifier from

GVGYEFKIHJTNQZ-RFQIPJPRSA-N

Human Metabolome Database ID

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1 reference

language of work or name

ecgonine benzoate (English)

19 October 2016

2 references

Global Substance Registration System

language of work or name

benzoylecgonine (English)

18 November 2016

matched by identifier from

GVGYEFKIHJTNQZ-RFQIPJPRSA-N

Probes And Drugs ID

0 references

1 reference

language of work or name

ecgonine benzoate (English)

19 October 2016

IEDB Epitope ID

1 reference

Immune Epitope Database and Analysis Resource

IEDB Epitope ID

1 March 2022

0 references

1 reference

Freebase Data Dumps

publication date

28 October 2013

Microsoft Academic ID

0 references

1 reference

26 January 2022

https://docs.openalex.org/download-snapshot/snapshot-data-format

PDB structure ID

1 reference

Protein Data Bank

PDB structure ID

language of work or name

1QYG (English)

19 October 2016

Benzoylecgonine

1 reference

Sitelinks

Wikipedia(13 entries)

Wikibooks(0 entries)

Wikinews(0 entries)

Wikiquote(0 entries)

Wikisource(0 entries)

Wikiversity(0 entries)

Wikivoyage(0 entries)

Wiktionary(0 entries)

Multilingual sites(1 entry)

commonswiki Category:Benzoylecgonine

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