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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

enzymes (3) Show 3 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:50 UTC

Update Date

2023-02-21 17:18:17 UTC

HMDB ID

HMDB0014797

Secondary Accession Numbers

HMDB14797

Metabolite Identification

Common Name

Acamprosate

Description

Acamprosate, also known by the brand name Campral™, is a drug used for treating alcohol dependence. Acamprosate is thought to stabilize the chemical balance in the brain that would otherwise be disrupted by alcoholism, possibly by blocking glutaminergic N-methyl-D-aspartate receptors, while gamma-aminobutyric acid type A receptors are activated. Reports indicate that acamprosate only works with a combination of attending support groups and abstinence from alcohol. Certain serious side effects include allergic reactions, irregular heartbeats, and low or high blood pressure, while less serious side effects include headaches, insomnia, and impotence. Acamprosate should not be taken by people with kidney problems or allergies to the drug.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Acetamido-1-propanesulfonic acid	ChEBI
Acamprosato	ChEBI
Acamprosatum	ChEBI
N-Acetylhomotaurine	ChEBI
Aotal	Kegg
3-Acetamido-1-propanesulfonate	Generator
3-Acetamido-1-propanesulphonate	Generator
3-Acetamido-1-propanesulphonic acid	Generator
Acamprosic acid	Generator
3-(Acetylamino)propanesulphonic acid	HMDB
Campral	HMDB
Campral ec	HMDB
N-Acetylhomotaurine, monopotassium salt	HMDB
N-Acetylhomotaurine, zinc (2:1) salt	HMDB
Regtect	HMDB
Acamprosate calcium	HMDB
N-Acetylhomotaurine, calcium (2:1) salt	HMDB
N-Acetylhomotaurine, magnesium (2:1) salt	HMDB
N-Acetylhomotaurine, monolithium salt	HMDB
N-Acetylhomotaurine, monosodium salt	HMDB
Zulex	HMDB
Calcium acetyl homotaurinate	HMDB
Calcium acetylhomotaurine	HMDB
Sodium acetylhomotaurine	HMDB
AOTA	HMDB
Acamprostate	HMDB
Calcium acetylhomotaurinate	HMDB
Acetyl homotaurinate, calcium	HMDB
Acetylhomotaurinate, calcium	HMDB
N Acetylhomotaurine, monolithium salt	HMDB
Acetylhomotaurine, calcium	HMDB
Acetylhomotaurine, sodium	HMDB
N Acetylhomotaurine, monosodium salt	HMDB
N Acetylhomotaurine	HMDB
N Acetylhomotaurine, monopotassium salt	HMDB

Chemical Formula

C₅H₁₁NO₄S

Average Molecular Weight

181.21

Monoisotopic Molecular Weight

181.040878535

IUPAC Name

3-acetamidopropane-1-sulfonic acid

Traditional Name

acamprosate

CAS Registry Number

77337-76-9

SMILES

CC(=O)NCCCS(O)(=O)=O

InChI Identifier

InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)

InChI Key

AFCGFAGUEYAMAO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfonic acids and derivatives

Sub Class

Organosulfonic acids and derivatives

Direct Parent

Organosulfonic acids

Alternative Parents

Substituents

Organosulfonic acid
Sulfonyl
Alkanesulfonic acid
Carboximidic acid
Carboximidic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organosulfonic acid (CHEBI:51041 )
acetamides (CHEBI:51041 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0014797)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Process

Not Available

Role

Industrial application

Neurotransmitter agent (HMDB: HMDB0014797)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	18.8 g/L	Not Available
LogP	-1.1	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	18.8 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-2.8	ChemAxon
logS	-0.98	ALOGPS
pKa (Strongest Acidic)	-1.1	ChemAxon
pKa (Strongest Basic)	-0.47	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.47 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	38.91 m³·mol⁻¹	ChemAxon
Polarizability	17.17 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	139.676	31661259
DarkChem	[M-H]-	134.165	31661259
DeepCCS	[M+H]+	134.742	30932474
DeepCCS	[M-H]-	130.913	30932474
DeepCCS	[M-2H]-	168.129	30932474
DeepCCS	[M+Na]+	143.574	30932474
AllCCS	[M+H]+	139.1	32859911
AllCCS	[M+H-H2O]+	135.4	32859911
AllCCS	[M+NH4]+	142.6	32859911
AllCCS	[M+Na]+	143.6	32859911
AllCCS	[M-H]-	135.1	32859911
AllCCS	[M+Na-2H]-	137.1	32859911
AllCCS	[M+HCOO]-	139.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Acamprosate	CC(=O)NCCCS(O)(=O)=O	3050.5	Standard polar	33892256
Acamprosate	CC(=O)NCCCS(O)(=O)=O	1483.6	Standard non polar	33892256
Acamprosate	CC(=O)NCCCS(O)(=O)=O	1816.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Acamprosate,1TMS,isomer #1	CC(=O)NCCCS(=O)(=O)O[Si](C)(C)C	1793.7	Semi standard non polar	33892256
Acamprosate,1TMS,isomer #1	CC(=O)NCCCS(=O)(=O)O[Si](C)(C)C	1637.0	Standard non polar	33892256
Acamprosate,1TMS,isomer #1	CC(=O)NCCCS(=O)(=O)O[Si](C)(C)C	2570.9	Standard polar	33892256
Acamprosate,1TMS,isomer #2	CC(=O)N(CCCS(=O)(=O)O)[Si](C)(C)C	1774.5	Semi standard non polar	33892256
Acamprosate,1TMS,isomer #2	CC(=O)N(CCCS(=O)(=O)O)[Si](C)(C)C	1697.9	Standard non polar	33892256
Acamprosate,1TMS,isomer #2	CC(=O)N(CCCS(=O)(=O)O)[Si](C)(C)C	2887.8	Standard polar	33892256
Acamprosate,2TMS,isomer #1	CC(=O)N(CCCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C	1788.4	Semi standard non polar	33892256
Acamprosate,2TMS,isomer #1	CC(=O)N(CCCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C	1843.5	Standard non polar	33892256
Acamprosate,2TMS,isomer #1	CC(=O)N(CCCS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C	2291.0	Standard polar	33892256
Acamprosate,1TBDMS,isomer #1	CC(=O)NCCCS(=O)(=O)O[Si](C)(C)C(C)(C)C	2061.8	Semi standard non polar	33892256
Acamprosate,1TBDMS,isomer #1	CC(=O)NCCCS(=O)(=O)O[Si](C)(C)C(C)(C)C	1919.7	Standard non polar	33892256
Acamprosate,1TBDMS,isomer #1	CC(=O)NCCCS(=O)(=O)O[Si](C)(C)C(C)(C)C	2630.2	Standard polar	33892256
Acamprosate,1TBDMS,isomer #2	CC(=O)N(CCCS(=O)(=O)O)[Si](C)(C)C(C)(C)C	1994.0	Semi standard non polar	33892256
Acamprosate,1TBDMS,isomer #2	CC(=O)N(CCCS(=O)(=O)O)[Si](C)(C)C(C)(C)C	1973.6	Standard non polar	33892256
Acamprosate,1TBDMS,isomer #2	CC(=O)N(CCCS(=O)(=O)O)[Si](C)(C)C(C)(C)C	2914.1	Standard polar	33892256
Acamprosate,2TBDMS,isomer #1	CC(=O)N(CCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2269.0	Semi standard non polar	33892256
Acamprosate,2TBDMS,isomer #1	CC(=O)N(CCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2386.5	Standard non polar	33892256
Acamprosate,2TBDMS,isomer #1	CC(=O)N(CCCS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2408.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Acamprosate GC-MS (Non-derivatized) - 70eV, Positive	splash10-007o-9100000000-8420bb56903c56b30a73	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acamprosate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acamprosate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acamprosate LC-ESI-ITFT , negative-QTOF	splash10-001i-1900000000-095fc64fb4490a8d6b4d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acamprosate LC-ESI-ITFT , negative-QTOF	splash10-001i-0900000000-c177d5ee7162b0b8756d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acamprosate LC-ESI-ITFT , negative-QTOF	splash10-001i-0900000000-40eaa1bb480a68330940	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acamprosate LC-ESI-ITFT , negative-QTOF	splash10-001i-1900000000-35bfe6cae36755d1cf1c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acamprosate LC-ESI-ITFT , negative-QTOF	splash10-0059-9500000000-d366cda3213379d7501b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acamprosate LC-ESI-ITFT , negative-QTOF	splash10-004i-9000000000-4374601f59e1dc8df0eb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acamprosate LC-ESI-ITFT , negative-QTOF	splash10-004i-9000000000-011f30e0257faffd4553	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acamprosate LC-ESI-ITFT , negative-QTOF	splash10-001i-0900000000-c179316d784a91f87c59	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acamprosate LC-ESI-ITFT , negative-QTOF	splash10-001i-0900000000-8cf123c7cf7dddcf6838	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acamprosate LC-ESI-ITFT , negative-QTOF	splash10-001i-1900000000-84a7d1cc6ca5022d4da7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acamprosate LC-ESI-ITFT , negative-QTOF	splash10-0059-9500000000-4503d9afc6bab741521b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acamprosate LC-ESI-ITFT , negative-QTOF	splash10-004i-9000000000-8c2ba21c044eeada7839	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acamprosate LC-ESI-ITFT , negative-QTOF	splash10-004i-9000000000-dd14c920c5211780d172	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acamprosate LC-ESI-ITFT , negative-QTOF	splash10-001i-1900000000-dac38f625c8648b643c4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acamprosate LC-ESI-QTOF , positive-QTOF	splash10-0006-0900000000-3684e08456a971400c3d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acamprosate LC-ESI-QTOF , positive-QTOF	splash10-0006-0900000000-6137fe4463b3675f55eb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acamprosate LC-ESI-QTOF , positive-QTOF	splash10-00di-0900000000-58f776a52000101b8fb7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acamprosate LC-ESI-ITFT , positive-QTOF	splash10-0006-0900000000-d8de420d40b45a34ea95	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acamprosate LC-ESI-ITFT , positive-QTOF	splash10-001l-0900000000-1bb28abe8034966ad829	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acamprosate 10V, Positive-QTOF	splash10-0019-0900000000-343cd651472c88796a61	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acamprosate 20V, Positive-QTOF	splash10-05g0-5900000000-0c71e48c69c18769563d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acamprosate 40V, Positive-QTOF	splash10-0006-9300000000-181e815cd85a7505ce4a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acamprosate 10V, Negative-QTOF	splash10-001i-4900000000-1f6b18b2f30371ea12ba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acamprosate 20V, Negative-QTOF	splash10-001i-9500000000-50bd4d569514037edb1b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acamprosate 40V, Negative-QTOF	splash10-001i-9000000000-ec0629ff72c5e58a0413	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00659	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00659	21059682	details

Abnormal Concentrations

Not Available

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.000 uM	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities
Blood	0.000 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00659

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

64300

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Acamprosate

METLIN ID

Not Available

PubChem Compound

71158

PDB ID

Not Available

ChEBI ID

51041

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Tsai G, Coyle JT: The role of glutamatergic neurotransmission in the pathophysiology of alcoholism. Annu Rev Med. 1998;49:173-84. [PubMed:9509257 ]
Mason BJ: Treatment of alcohol-dependent outpatients with acamprosate: a clinical review. J Clin Psychiatry. 2001;62 Suppl 20:42-8. [PubMed:11584875 ]
Williams SH: Medications for treating alcohol dependence. Am Fam Physician. 2005 Nov 1;72(9):1775-80. [PubMed:16300039 ]
Feeney GF, Connor JP, Young RM, Tucker J, McPherson A: Combined acamprosate and naltrexone, with cognitive behavioural therapy is superior to either medication alone for alcohol abstinence: a single centres' experience with pharmacotherapy. Alcohol Alcohol. 2006 May-Jun;41(3):321-7. Epub 2006 Feb 8. [PubMed:16467406 ]
Mason BJ, Goodman AM, Chabac S, Lehert P: Effect of oral acamprosate on abstinence in patients with alcohol dependence in a double-blind, placebo-controlled trial: the role of patient motivation. J Psychiatr Res. 2006 Aug;40(5):383-93. Epub 2006 Mar 20. [PubMed:16546214 ]

Enzymes

Enzyme Details

1. Metabotropic glutamate receptor 5

General function:: Involved in G-protein coupled receptor activity
Specific function:: Receptor for glutamate. The activity of this receptor is mediated by a G-protein that activates a phosphatidylinositol- calcium second messenger system and generates a calcium-activated chloride current
Gene Name:: GRM5
Uniprot ID:: P41594
Molecular weight:: 132467.6

References

De Witte P, Littleton J, Parot P, Koob G: Neuroprotective and abstinence-promoting effects of acamprosate: elucidating the mechanism of action. CNS Drugs. 2005;19(6):517-37. [PubMed:15963001 ]

Enzyme Details

2. Metabotropic glutamate receptor 1

General function:: Involved in G-protein coupled receptor activity
Specific function:: Receptor for glutamate. The activity of this receptor is mediated by a G-protein that activates a phosphatidylinositol- calcium second messenger system. May participate in the central action of glutamate in the CNS, such as long-term potentiation in the hippocampus and long-term depression in the cerebellum
Gene Name:: GRM1
Uniprot ID:: Q13255
Molecular weight:: 132365.9

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]

Enzyme Details

3. Glutamate [NMDA] receptor subunit 3A

General function:: Involved in ionotropic glutamate receptor activity
Specific function:: NMDA receptor subtype of glutamate-gated ion channels with reduced single-channel conductance, low calcium permeability and low voltage-dependent sensitivity to magnesium. Mediated by glycine. May play a role in the development of dendritic spines. May play a role in PPP2CB-NMDAR mediated signaling mechanism
Gene Name:: GRIN3A
Uniprot ID:: Q8TCU5
Molecular weight:: 125464.1

References

Smothers CT, Woodward JJ: Pharmacological characterization of glycine-activated currents in HEK 293 cells expressing N-methyl-D-aspartate NR1 and NR3 subunits. J Pharmacol Exp Ther. 2007 Aug;322(2):739-48. Epub 2007 May 14. [PubMed:17502428 ]

Showing metabocard for Acamprosate (HMDB0014797)

MOL for HMDB0014797 (Acamprosate)

3D MOL for HMDB0014797 (Acamprosate)

3D SDF for HMDB0014797 (Acamprosate)

3D-SDF for HMDB0014797 (Acamprosate)

PDB for HMDB0014797 (Acamprosate)

3D PDB for HMDB0014797 (Acamprosate)

SMILES for HMDB0014797 (Acamprosate)

INCHI for HMDB0014797 (Acamprosate)

Structure for HMDB0014797 (Acamprosate)

3D Structure for HMDB0014797 (Acamprosate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra

Enzymes

References

References

References