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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:50 UTC

Update Date

2023-02-21 17:18:21 UTC

HMDB ID

HMDB0014970

Secondary Accession Numbers

HMDB14970

Metabolite Identification

Common Name

Phensuximide

Description

Phensuximide, also known as milontin, belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. Phensuximide is a drug which is used for the treatment of epilepsy. Based on a literature review a significant number of articles have been published on Phensuximide.

Structure

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

832
  Mrv0541 02231215022D          

 14 15  0  0  1  0            999 V2000
    1.6500    0.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995    2.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896    1.5386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021    0.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695    0.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    0.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    1.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047    2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014970

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C(=O)CC(C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H11NO2/c1-12-10(13)7-9(11(12)14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3

> <INCHI_KEY>
WLWFNJKHKGIJNW-UHFFFAOYSA-N

> <FORMULA>
C11H11NO2

> <MOLECULAR_WEIGHT>
189.2105

> <EXACT_MASS>
189.078978601

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.662802118953685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-3-phenylpyrrolidine-2,5-dione

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
0.9069947556666664

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.40362441686198

> <JCHEM_PKA_STRONGEST_BASIC>
-7.395493103269228

> <JCHEM_POLAR_SURFACE_AREA>
37.38

> <JCHEM_REFRACTIVITY>
51.847600000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phensuximide

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 832                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       3.080   0.931   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       7.466   4.118   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0       5.021   2.872   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       5.791   0.502   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.036   1.407   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.545   1.407   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.791  -1.038   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.561   2.872   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.115   4.118   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.124  -1.808   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.457  -1.808   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.124  -3.348   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.457  -3.348   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.791  -4.118   0.000  0.00  0.00           C+0
CONECT    1    6                                                            
CONECT    2    8                                                            
CONECT    3    6    8    9                                                  
CONECT    4    5    6    7                                                  
CONECT    5    4    8                                                       
CONECT    6    1    3    4                                                  
CONECT    7    4   10   11                                                  
CONECT    8    2    3    5                                                  
CONECT    9    3                                                            
CONECT   10    7   12                                                       
CONECT   11    7   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   14                                                       
CONECT   14   12   13                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Milontin	Kegg
Phensuccimide	HMDB
Phensuximide, (+-)-isomer	HMDB

Chemical Formula

C₁₁H₁₁NO₂

Average Molecular Weight

189.2105

Monoisotopic Molecular Weight

189.078978601

IUPAC Name

1-methyl-3-phenylpyrrolidine-2,5-dione

Traditional Name

phensuximide

CAS Registry Number

86-34-0

SMILES

CN1C(=O)CC(C1=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C11H11NO2/c1-12-10(13)7-9(11(12)14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3

InChI Key

WLWFNJKHKGIJNW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolidines

Sub Class

Phenylpyrrolidines

Direct Parent

Phenylpyrrolidines

Alternative Parents

Substituents

3-phenylpyrrolidine
Monocyclic benzene moiety
Carboxylic acid imide, n-substituted
Pyrrolidone
2-pyrrolidone
N-alkylpyrrolidine
Benzenoid
Carboxylic acid imide
Dicarboximide
Pyrrole
Lactam
Carboxylic acid derivative
Azacycle
Carbonyl group
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyrrolidines (CHEBI:8079 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0014970)

Source

Exogenous

Exogenous (HMDB: HMDB0014970)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	72 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2.21 g/L	Not Available
LogP	0.7	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.21 g/L	ALOGPS
logP	0.61	ALOGPS
logP	0.91	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	19.4	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	37.38 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	51.85 m³·mol⁻¹	ChemAxon
Polarizability	19.66 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	144.974	31661259
DarkChem	[M-H]-	142.714	31661259
DeepCCS	[M+H]+	142.891	30932474
DeepCCS	[M-H]-	140.496	30932474
DeepCCS	[M-2H]-	175.529	30932474
DeepCCS	[M+Na]+	150.044	30932474
AllCCS	[M+H]+	140.9	32859911
AllCCS	[M+H-H2O]+	136.5	32859911
AllCCS	[M+NH4]+	145.0	32859911
AllCCS	[M+Na]+	146.2	32859911
AllCCS	[M-H]-	143.2	32859911
AllCCS	[M+Na-2H]-	143.5	32859911
AllCCS	[M+HCOO]-	144.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.97 minutes	32390414
Predicted by Siyang on May 30, 2022	11.8438 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.31 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1842.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	357.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	142.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	204.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	121.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	401.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	524.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	67.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1036.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	354.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1205.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	274.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	343.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	325.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	167.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	60.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phensuximide	CN1C(=O)CC(C1=O)C1=CC=CC=C1	2643.9	Standard polar	33892256
Phensuximide	CN1C(=O)CC(C1=O)C1=CC=CC=C1	1620.5	Standard non polar	33892256
Phensuximide	CN1C(=O)CC(C1=O)C1=CC=CC=C1	1682.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Phensuximide EI-B (Non-derivatized)	splash10-0udi-3900000000-3ea0132a234fd8153646	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Phensuximide EI-B (Non-derivatized)	splash10-0udi-3900000000-ebb2c45214a57c99d4f6	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Phensuximide CI-B (Non-derivatized)	splash10-0006-0910000000-f0d2f8c20e993a067c81	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Phensuximide CI-B (Non-derivatized)	splash10-000i-0910000000-4a3cc5eeab3149bc14fb	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Phensuximide EI-B (Non-derivatized)	splash10-0udi-3900000000-3ea0132a234fd8153646	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Phensuximide EI-B (Non-derivatized)	splash10-0udi-3900000000-ebb2c45214a57c99d4f6	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Phensuximide CI-B (Non-derivatized)	splash10-0006-0910000000-f0d2f8c20e993a067c81	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Phensuximide CI-B (Non-derivatized)	splash10-000i-0910000000-4a3cc5eeab3149bc14fb	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phensuximide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f7o-4900000000-c4973d13cd54231e83f7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phensuximide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phensuximide 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phensuximide 10V, Positive-QTOF	splash10-0006-0900000000-252d87c6b03ead004432	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phensuximide 20V, Positive-QTOF	splash10-0006-0900000000-b57c6c2f235f9f2acba5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phensuximide 40V, Positive-QTOF	splash10-0udi-6900000000-ed863ddaf90bd8178d64	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phensuximide 10V, Negative-QTOF	splash10-000i-0900000000-a8833edd55d3fdcc6ff3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phensuximide 20V, Negative-QTOF	splash10-000i-0900000000-5cde7f83d9dcf32a08b3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phensuximide 40V, Negative-QTOF	splash10-0pdi-9600000000-c503e38f89d517385346	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phensuximide 10V, Positive-QTOF	splash10-0006-0900000000-db066088bd213cc44774	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phensuximide 20V, Positive-QTOF	splash10-052f-2900000000-f529fb12ba52cdb43a4c	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phensuximide 40V, Positive-QTOF	splash10-0zi0-7900000000-7e97aec6557779bdc092	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phensuximide 10V, Negative-QTOF	splash10-000i-0900000000-71eb94c5e55c4994cad5	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phensuximide 20V, Negative-QTOF	splash10-000i-1900000000-524174d6f5b407550d40	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phensuximide 40V, Negative-QTOF	splash10-0fb9-9700000000-8c861966232bb095274d	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	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+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 DB00832	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00832	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00832

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

6578

KEGG Compound ID

C07437

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Phensuximide

METLIN ID

Not Available

PubChem Compound

6839

PDB ID

Not Available

ChEBI ID

149869

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

Ferrendelli JA, Kinscherf DA: Inhibitory effects of anticonvulsant drugs on cyclic nucleotide accumulation in brain. Ann Neurol. 1979 Jun;5(6):533-8. [PubMed:38736 ]
Rankin GO, Cressey-Veneziano K, Wang RT, Brown PI: Urinary tract effects of phensuximide in the Sprague-Dawley and Fischer 344 rat. J Appl Toxicol. 1986 Oct;6(5):349-56. [PubMed:3772011 ]
CHEN G, WESTON JK, BRATTON AC Jr: Anticonvulsant activity and toxicity of phensuximide, methsuximide and ethosuximide. Epilepsia. 1963 Mar;4:66-76. [PubMed:14020499 ]

Enzymes

Enzyme Details

1. Cytochrome P450 2C19

General function:: Involved in monooxygenase activity
Specific function:: Responsible for the metabolism of a number of therapeutic agents such as the anticonvulsant drug S-mephenytoin, omeprazole, proguanil, certain barbiturates, diazepam, propranolol, citalopram and imipramine.
Gene Name:: CYP2C19
Uniprot ID:: P33261
Molecular weight:: 55944.565

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Showing metabocard for Phensuximide (HMDB0014970)

MOL for HMDB0014970 (Phensuximide)

3D MOL for HMDB0014970 (Phensuximide)

3D SDF for HMDB0014970 (Phensuximide)

3D-SDF for HMDB0014970 (Phensuximide)

PDB for HMDB0014970 (Phensuximide)

3D PDB for HMDB0014970 (Phensuximide)

SMILES for HMDB0014970 (Phensuximide)

INCHI for HMDB0014970 (Phensuximide)

Structure for HMDB0014970 (Phensuximide)

3D Structure for HMDB0014970 (Phensuximide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra

Enzymes

References