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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2023-02-21 17:18:24 UTC

HMDB ID

HMDB0015155

Secondary Accession Numbers

HMDB15155

Metabolite Identification

Common Name

Isosorbide Mononitrate

Description

Isosorbide mononitrate (ISMN), sold under the names Imdur and Monoket, among others, is an organic nitrate used principally in the prophylactic treatment of angina pectoris (ischemic chest pain). ISMN is an active metabolite of isosorbide dinitrate and exerts qualitatively similar effects. Like other organic nitrates, ISMN acts as a prodrug for its active metabolite, nitric oxide, which mediates the therapeutic action of ISMN. Nitric oxide works on both arteries and veins, but predominantly veins. Nitric oxide functions by relaxing veins and reducing the central venous pressure, thereby causing venous pooling and a decrease in the venous return to the heart, thus decreasing cardiac preload (PMID: 31643263 ). The net effect when administering ISMN is therefore a reduced workload for the heart and an improvement in the oxygen supply/demand balance of the myocardium. ISMN is not subject to first pass metabolism in the human liver. Detectable metabolites include isosorbide, sorbitol, and 2-glucuronide of mononitrate, which are pharmacologically inactive (PMID: 1449102 ). Research on ISMN as a cervical ripener to reduce time at hospital to birth is supportive (PMID: 23983763 ). Isosorbide mononitrate is only found in individuals who have consumed or used this drug.

Structure

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

1020
  Mrv0541 02231215112D          

 15 16  0  0  1  0            999 V2000
    3.2642   -1.0948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8296    0.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0092    1.0248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0858   -1.8755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472    1.9810    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6501    0.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2022    1.1963    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.0488   -0.0149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0488   -0.8399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2642    0.2402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8296   -1.0913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7792   -0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3110   -0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0497    0.6452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0497   -1.4999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
 10  3  1  1  0  0  0
 11  4  1  6  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  6  0  0  0
  9 11  1  0  0  0  0
  9 15  1  6  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  CHG  2   5  -1   7   1
M  END
> <DATABASE_ID>
HMDB0015155

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H,1-2H2/t3-,4+,5+,6+/m0/s1

> <INCHI_KEY>
YWXYYJSYQOXTPL-SLPGGIOYSA-N

> <FORMULA>
C6H9NO6

> <MOLECULAR_WEIGHT>
191.1388

> <EXACT_MASS>
191.042987025

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
15.85213163448809

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,3aS,6S,6aR)-6-hydroxy-hexahydrofuro[3,2-b]furan-3-yl nitrate

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-0.4816601490000001

> <ALOGPS_LOGS>
-0.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.335234173575063

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526968572478266

> <JCHEM_POLAR_SURFACE_AREA>
93.74000000000001

> <JCHEM_REFRACTIVITY>
38.077400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.70e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
monit

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1020                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       6.093  -2.044   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       9.015   0.442   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       5.617   1.913   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       9.494  -3.501   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       3.635   3.698   0.000  0.00  0.00           O-1
HETATM    6  O   UNK     0       3.080   1.089   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       4.111   2.233   0.000  0.00  0.00           N+1
HETATM    8  C   UNK     0       7.558  -0.028   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.558  -1.568   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.093   0.448   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.015  -2.037   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.188  -0.798   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.914  -0.798   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0       7.559   1.204   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       7.559  -2.800   0.000  0.00  0.00           H+0
CONECT    1    9   12                                                       
CONECT    2    8   13                                                       
CONECT    3    7   10                                                       
CONECT    4   11                                                            
CONECT    5    7                                                            
CONECT    6    7                                                            
CONECT    7    3    5    6                                                  
CONECT    8    2    9   10   14                                             
CONECT    9    1    8   11   15                                             
CONECT   10    3    8   12                                                  
CONECT   11    4    9   13                                                  
CONECT   12    1   10                                                       
CONECT   13    2   11                                                       
CONECT   14    8                                                            
CONECT   15    9                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Corangin	ChEBI
Duride	ChEBI
Elantan	ChEBI
Imdur	ChEBI
Imtrate	ChEBI
Ismexin	ChEBI
Ismo	ChEBI
Ismox	ChEBI
Isosorbidi mononitras	ChEBI
Medocor	ChEBI
Monicor	ChEBI
mono Corax	ChEBI
Monocedocard	ChEBI
Monocord	ChEBI
Monodur durules	ChEBI
Monoket	ChEBI
Monolong	ChEBI
Monomax	ChEBI
Mononit	ChEBI
Mononitrate d'isosorbide	ChEBI
Mononitrato de isosorbida	ChEBI
Monopront	ChEBI
Monosorb XL 60	ChEBI
Monosorbitrate	ChEBI
Monosordil	ChEBI
Nitramin	ChEBI
Olicard	ChEBI
Orasorbil	ChEBI
Pertil	ChEBI
Promocard	ChEBI
Sigacora	ChEBI
Sorbimon	ChEBI
Turimonit	ChEBI
Uniket	ChEBI
Vasdilat	ChEBI
Imtric acid	Generator
Mononitric acid d'isosorbide	Generator
Monosorbitric acid	Generator
Isosorbide mononitric acid	Generator
IHD	HMDB
ISMN	HMDB
5-ISMN	HMDB
Monizid	HMDB
Isosorbide-5-mononitrate	HMDB
Monocinque	HMDB
5-ISMN durules	HMDB
Olicard-retard	HMDB
mono Mac 50D	HMDB
Olicard 40	HMDB
Isosorbide-5-nitrate	HMDB

Chemical Formula

C₆H₉NO₆

Average Molecular Weight

191.1388

Monoisotopic Molecular Weight

191.042987025

IUPAC Name

(3R,3aS,6S,6aR)-6-hydroxy-hexahydrofuro[3,2-b]furan-3-yl nitrate

Traditional Name

monit

CAS Registry Number

16051-77-7

SMILES

[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O

InChI Identifier

InChI=1S/C6H9NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H,1-2H2/t3-,4+,5+,6+/m0/s1

InChI Key

YWXYYJSYQOXTPL-SLPGGIOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isosorbides. These are organic polycyclic compounds containing an isosorbide(1,4-Dianhydrosorbitol) moiety, which consists of two -oxolan-3-ol rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furofurans

Sub Class

Isosorbides

Direct Parent

Isosorbides

Alternative Parents

Substituents

Isosorbide
Organic nitrate
Tetrahydrofuran
Alkyl nitrate
Organic nitric acid or derivatives
Secondary alcohol
Organic nitro compound
Dialkyl ether
Ether
Oxacycle
Allyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organic zwitterion
Organic nitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

nitrate ester (CHEBI:6062 )
glucitol derivative (CHEBI:6062 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0015155)
Membrane (HMDB: HMDB0015155)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	88 - 91 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	57 g/L	Not Available
LogP	-0.9	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	57 g/L	ALOGPS
logP	-0.74	ALOGPS
logP	-0.48	ChemAxon
logS	-0.53	ALOGPS
pKa (Strongest Acidic)	13.34	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	93.74 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	38.08 m³·mol⁻¹	ChemAxon
Polarizability	15.85 Å³	ChemAxon
Number of Rings	2	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]+	141.457	31661259
DarkChem	[M-H]-	141.106	31661259
DeepCCS	[M-2H]-	164.869	30932474
DeepCCS	[M+Na]+	139.679	30932474
AllCCS	[M+H]+	142.6	32859911
AllCCS	[M+H-H2O]+	138.4	32859911
AllCCS	[M+NH4]+	146.6	32859911
AllCCS	[M+Na]+	147.7	32859911
AllCCS	[M-H]-	137.2	32859911
AllCCS	[M+Na-2H]-	137.6	32859911
AllCCS	[M+HCOO]-	138.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isosorbide Mononitrate	[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O	2729.2	Standard polar	33892256
Isosorbide Mononitrate	[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O	1448.8	Standard non polar	33892256
Isosorbide Mononitrate	[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O	1537.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isosorbide Mononitrate,1TMS,isomer #1	C[Si](C)(C)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]	1625.5	Semi standard non polar	33892256
Isosorbide Mononitrate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]	1885.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isosorbide Mononitrate GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-9300000000-b4ec727e72efe8ad217b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isosorbide Mononitrate GC-MS (1 TMS) - 70eV, Positive	splash10-0083-9640000000-0ad29341e87830c45375	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isosorbide Mononitrate 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 - Isosorbide Mononitrate 10V, Positive-QTOF	splash10-004l-0900000000-278e799da1d244cf28ef	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosorbide Mononitrate 20V, Positive-QTOF	splash10-004i-0900000000-c756580de33aee3c9b29	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosorbide Mononitrate 40V, Positive-QTOF	splash10-03di-5900000000-4c71f011ae5de1efcfc3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosorbide Mononitrate 10V, Negative-QTOF	splash10-006y-1900000000-2590c61a57ba7239bfe7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosorbide Mononitrate 20V, Negative-QTOF	splash10-00fs-1900000000-685189efcbfd15fe619f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosorbide Mononitrate 40V, Negative-QTOF	splash10-0006-9300000000-36bfdd3cceae7c035378	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)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

Cytoplasm
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 DB01020	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01020	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01020

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

25736

KEGG Compound ID

C07714

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Isosorbide mononitrate

METLIN ID

Not Available

PubChem Compound

27661

PDB ID

Not Available

ChEBI ID

6062

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

Authors unspecified: Organic Nitrates. 2012. [PubMed:31643263 ]
Abshagen UW: Pharmacokinetics of isosorbide mononitrate. Am J Cardiol. 1992 Nov 27;70(17):61G-66G. doi: 10.1016/0002-9149(92)90028-w. [PubMed:1449102 ]
Yazdizadeh H, Abedi P, Najar S, Angali KA: The impact of isosorbide mononitrate on cervical ripening and labor induction in primiparous women with term pregnancy: A double-blind, randomized, controlled trial. Iran J Nurs Midwifery Res. 2013 May;18(3):246-50. [PubMed:23983763 ]

Enzymes

Enzyme Details

1. Cytochrome P450 3A4

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:: CYP3A4
Uniprot ID:: P08684
Molecular weight:: 57255.585

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 ]

Enzyme Details

2. Guanylate cyclase soluble subunit alpha-2

General function:: Involved in phosphorus-oxygen lyase activity
Specific function:: Has guanylyl cyclase on binding to the beta-1 subunit. Isoform 2 acts as a negative regulator of guanylyl cyclase activity as it forms non-functional heterodimers with the beta subunits.
Gene Name:: GUCY1A2
Uniprot ID:: P33402
Molecular weight:: 81749.185

References

Moncada S, Palmer RM, Higgs EA: Nitric oxide: physiology, pathophysiology, and pharmacology. Pharmacol Rev. 1991 Jun;43(2):109-42. [PubMed:1852778 ]
Mancuso C, Navarra P, Preziosi P: Roles of nitric oxide, carbon monoxide, and hydrogen sulfide in the regulation of the hypothalamic-pituitary-adrenal axis. J Neurochem. 2010 May;113(3):563-75. doi: 10.1111/j.1471-4159.2010.06606.x. Epub 2010 Jan 20. [PubMed:20089135 ]

Showing metabocard for Isosorbide Mononitrate (HMDB0015155)

MOL for HMDB0015155 (Isosorbide Mononitrate)

3D MOL for HMDB0015155 (Isosorbide Mononitrate)

3D SDF for HMDB0015155 (Isosorbide Mononitrate)

3D-SDF for HMDB0015155 (Isosorbide Mononitrate)

PDB for HMDB0015155 (Isosorbide Mononitrate)

3D PDB for HMDB0015155 (Isosorbide Mononitrate)

SMILES for HMDB0015155 (Isosorbide Mononitrate)

INCHI for HMDB0015155 (Isosorbide Mononitrate)

Structure for HMDB0015155 (Isosorbide Mononitrate)

3D Structure for HMDB0015155 (Isosorbide Mononitrate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra

Enzymes

References

References