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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (7)transporters (1) Show 8 proteins XML

enzymes (7)transporters (1) Show 8 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:50 UTC

Update Date

2022-03-07 02:51:47 UTC

HMDB ID

HMDB0014912

Secondary Accession Numbers

HMDB14912

Metabolite Identification

Common Name

Hydroflumethiazide

Description

Hydroflumethiazide is only found in individuals that have used or taken this drug. It is a thiazide diuretic with actions and uses similar to those of hydrochlorothiazide. (From Martindale, The Extra Pharmacopoeia, 30th ed, p822)Hydroflumethiazide is a thiazide diuretic that inhibits water reabsorption in the nephron by inhibiting the sodium-chloride symporter (SLC12A3) in the distal convoluted tubule, which is responsible for 5% of total sodium reabsorption. Normally, the sodium-chloride symporter transports sodium and chloride from the lumen into the epithelial cell lining the distal convoluted tubule. The energy for this is provided by a sodium gradient established by sodium-potassium ATPases on the basolateral membrane. Once sodium has entered the cell, it is transported out into the basolateral interstitium via the sodium-potassium ATPase, causing an increase in the osmolarity of the interstitium, thereby establishing an osmotic gradient for water reabsorption. By blocking the sodium-chloride symporter, Hydroflumethiazide effectively reduces the osmotic gradient and water reabsorption throughout the nephron.

Structure

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

774
  Mrv0541 02231214592D          

 20 21  0  0  0  0            999 V2000
    5.3809   -0.6133    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6841   -0.8041    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522    0.7546    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162    1.8151    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538    1.9168    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7851   -1.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9602   -1.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522   -0.2739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162   -1.3345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3809    1.0940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285   -0.1893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538   -1.4362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6434   -0.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6434    0.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2144   -0.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2144    0.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9289   -0.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9289    1.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6841    1.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  1  0  0  0  0
  5 20  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014912

> <DATABASE_NAME>
hmdb

> <SMILES>
NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C8H8F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-2,13-14H,3H2,(H2,12,15,16)

> <INCHI_KEY>
DMDGGSIALPNSEE-UHFFFAOYSA-N

> <FORMULA>
C8H8F3N3O4S2

> <MOLECULAR_WEIGHT>
331.292

> <EXACT_MASS>
330.990831754

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
25.682968710783264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ⁶,2,4-benzothiadiazine-7-sulfonamide

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
-0.30181397099999996

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.202550200977978

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.065968668241249

> <JCHEM_PKA_STRONGEST_BASIC>
-2.73831760768688

> <JCHEM_POLAR_SURFACE_AREA>
118.36

> <JCHEM_REFRACTIVITY>
64.27850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroflumethiazide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 774                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      10.044  -1.145   0.000  0.00  0.00           S+0
HETATM    2  S   UNK     0       5.010  -1.501   0.000  0.00  0.00           S+0
HETATM    3  F   UNK     0       3.831   1.409   0.000  0.00  0.00           F+0
HETATM    4  F   UNK     0       6.190   3.388   0.000  0.00  0.00           F+0
HETATM    5  F   UNK     0       4.020   3.578   0.000  0.00  0.00           F+0
HETATM    6  O   UNK     0      10.799  -2.487   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       9.259  -2.469   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.831  -0.511   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       6.190  -2.491   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      10.044   2.042   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      11.440  -0.353   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       4.020  -2.681   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       8.668  -0.321   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.668   1.219   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.000  -0.321   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.000   1.219   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.334  -1.091   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.440   1.251   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.334   1.989   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.010   2.398   0.000  0.00  0.00           C+0
CONECT    1    6    7   11   13                                             
CONECT    2    8    9   12   15                                             
CONECT    3   20                                                            
CONECT    4   20                                                            
CONECT    5   20                                                            
CONECT    6    1                                                            
CONECT    7    1                                                            
CONECT    8    2                                                            
CONECT    9    2                                                            
CONECT   10   14   18                                                       
CONECT   11    1   18                                                       
CONECT   12    2                                                            
CONECT   13    1   14   17                                                  
CONECT   14   10   13   19                                                  
CONECT   15    2   16   17                                                  
CONECT   16   15   19   20                                                  
CONECT   17   13   15                                                       
CONECT   18   10   11                                                       
CONECT   19   14   16                                                       
CONECT   20    3    4    5   16                                             
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0014912
HETATM    1  N1  UNL     1       3.932  -0.424   1.327  1.00  0.00           N  
HETATM    2  S1  UNL     1       2.935  -1.247   0.199  1.00  0.00           S  
HETATM    3  O1  UNL     1       2.675  -2.617   0.790  1.00  0.00           O  
HETATM    4  O2  UNL     1       3.634  -1.407  -1.123  1.00  0.00           O  
HETATM    5  C1  UNL     1       1.377  -0.480  -0.032  1.00  0.00           C  
HETATM    6  C2  UNL     1       0.190  -1.161   0.279  1.00  0.00           C  
HETATM    7  C3  UNL     1      -1.041  -0.605   0.117  1.00  0.00           C  
HETATM    8  C4  UNL     1      -1.198   0.663  -0.363  1.00  0.00           C  
HETATM    9  C5  UNL     1      -0.039   1.350  -0.676  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.221   0.800  -0.517  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.437   1.593  -0.874  1.00  0.00           C  
HETATM   12  F1  UNL     1       3.272   1.799   0.184  1.00  0.00           F  
HETATM   13  F2  UNL     1       3.059   0.971  -1.951  1.00  0.00           F  
HETATM   14  F3  UNL     1       2.011   2.827  -1.366  1.00  0.00           F  
HETATM   15  N2  UNL     1      -2.487   1.264  -0.540  1.00  0.00           N  
HETATM   16  C8  UNL     1      -3.717   0.703  -0.105  1.00  0.00           C  
HETATM   17  N3  UNL     1      -3.654  -0.261   0.937  1.00  0.00           N  
HETATM   18  S2  UNL     1      -2.481  -1.489   0.516  1.00  0.00           S  
HETATM   19  O3  UNL     1      -2.280  -2.432   1.661  1.00  0.00           O  
HETATM   20  O4  UNL     1      -2.962  -2.186  -0.719  1.00  0.00           O  
HETATM   21  H1  UNL     1       3.726  -0.696   2.303  1.00  0.00           H  
HETATM   22  H2  UNL     1       4.932  -0.488   1.084  1.00  0.00           H  
HETATM   23  H3  UNL     1       0.314  -2.178   0.664  1.00  0.00           H  
HETATM   24  H4  UNL     1      -0.139   2.374  -1.064  1.00  0.00           H  
HETATM   25  H5  UNL     1      -2.495   2.183  -1.028  1.00  0.00           H  
HETATM   26  H6  UNL     1      -4.264   0.273  -0.995  1.00  0.00           H  
HETATM   27  H7  UNL     1      -4.376   1.553   0.226  1.00  0.00           H  
HETATM   28  H8  UNL     1      -4.584  -0.683   1.066  1.00  0.00           H  
CONECT    1    2   21   22
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6    6   10
CONECT    6    7   23
CONECT    7    8    8   18
CONECT    8    9   15
CONECT    9   10   10   24
CONECT   10   11
CONECT   11   12   13   14
CONECT   15   16   25
CONECT   16   17   26   27
CONECT   17   18   28
CONECT   18   19   19   20   20
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Hidroflumetiazida	ChEBI
Hydroflumethiazidum	ChEBI
Trifluoromethylhydrothiazide	ChEBI
Saluron	Kegg
Dihydroflumethazide	HMDB
Hidroflumetiazid	HMDB
Hydroflumethazide	HMDB
Hydroflumethizide	HMDB
Trifluoromethylhydrazide	HMDB
Diucardin	HMDB

Chemical Formula

C₈H₈F₃N₃O₄S₂

Average Molecular Weight

331.292

Monoisotopic Molecular Weight

330.990831754

IUPAC Name

1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ⁶,2,4-benzothiadiazine-7-sulfonamide

Traditional Name

hydroflumethiazide

CAS Registry Number

135-09-1

SMILES

NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F

InChI Identifier

InChI=1S/C8H8F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-2,13-14H,3H2,(H2,12,15,16)

InChI Key

DMDGGSIALPNSEE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2,4-benzothiadiazine-1,1-dioxides. These are aromatic heterocyclic compounds containing a 1,2,4-benzothiadiazine ring system with two S=O bonds at the 1-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thiadiazines

Sub Class

Benzothiadiazines

Direct Parent

1,2,4-benzothiadiazine-1,1-dioxides

Alternative Parents

Substituents

1,2,4-benzothiadiazine-1,1-dioxide
Secondary aliphatic/aromatic amine
Organosulfonic acid amide
Benzenoid
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Secondary amine
Azacycle
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alkyl fluoride
Organic nitrogen compound
Organosulfur compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Amine
Hydrocarbon derivative
Alkyl halide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

benzothiadiazine (CHEBI:5784 )

Ontology

Disposition

Biological location

Cellular substructure

Cytoplasm

Non-excretory biofluid

Blood

Excreta

Urine

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	272 - 273 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.86 g/L	Not Available
LogP	-0.2	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.86 g/L	ALOGPS
logP	0.44	ALOGPS
logP	-0.3	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	9.07	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	118.36 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	64.28 m³·mol⁻¹	ChemAxon
Polarizability	25.68 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DeepCCS	[M+H]+	159.367	30932474
DeepCCS	[M-H]-	156.971	30932474
DeepCCS	[M-2H]-	190.865	30932474
DeepCCS	[M+Na]+	165.728	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hydroflumethiazide	NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F	4465.0	Standard polar	33892256
Hydroflumethiazide	NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F	2414.5	Standard non polar	33892256
Hydroflumethiazide	NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F	2887.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hydroflumethiazide,1TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NCNS2(=O)=O	2491.7	Semi standard non polar	33892256
Hydroflumethiazide,1TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NCNS2(=O)=O	2595.0	Standard non polar	33892256
Hydroflumethiazide,1TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NCNS2(=O)=O	3668.5	Standard polar	33892256
Hydroflumethiazide,1TMS,isomer #2	C[Si](C)(C)N1CNS(=O)(=O)C2=CC(S(N)(=O)=O)=C(C(F)(F)F)C=C21	2461.2	Semi standard non polar	33892256
Hydroflumethiazide,1TMS,isomer #2	C[Si](C)(C)N1CNS(=O)(=O)C2=CC(S(N)(=O)=O)=C(C(F)(F)F)C=C21	2638.7	Standard non polar	33892256
Hydroflumethiazide,1TMS,isomer #2	C[Si](C)(C)N1CNS(=O)(=O)C2=CC(S(N)(=O)=O)=C(C(F)(F)F)C=C21	3771.8	Standard polar	33892256
Hydroflumethiazide,1TMS,isomer #3	C[Si](C)(C)N1CNC2=CC(C(F)(F)F)=C(S(N)(=O)=O)C=C2S1(=O)=O	2496.6	Semi standard non polar	33892256
Hydroflumethiazide,1TMS,isomer #3	C[Si](C)(C)N1CNC2=CC(C(F)(F)F)=C(S(N)(=O)=O)C=C2S1(=O)=O	2634.5	Standard non polar	33892256
Hydroflumethiazide,1TMS,isomer #3	C[Si](C)(C)N1CNC2=CC(C(F)(F)F)=C(S(N)(=O)=O)C=C2S1(=O)=O	4004.5	Standard polar	33892256
Hydroflumethiazide,2TMS,isomer #1	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NCNS2(=O)=O	2522.0	Semi standard non polar	33892256
Hydroflumethiazide,2TMS,isomer #1	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NCNS2(=O)=O	2782.5	Standard non polar	33892256
Hydroflumethiazide,2TMS,isomer #1	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NCNS2(=O)=O	3579.4	Standard polar	33892256
Hydroflumethiazide,2TMS,isomer #2	C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)N([Si](C)(C)C)CNS2(=O)=O	2550.8	Semi standard non polar	33892256
Hydroflumethiazide,2TMS,isomer #2	C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)N([Si](C)(C)C)CNS2(=O)=O	2850.5	Standard non polar	33892256
Hydroflumethiazide,2TMS,isomer #2	C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)N([Si](C)(C)C)CNS2(=O)=O	3125.7	Standard polar	33892256
Hydroflumethiazide,2TMS,isomer #3	C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NCN([Si](C)(C)C)S2(=O)=O	2576.3	Semi standard non polar	33892256
Hydroflumethiazide,2TMS,isomer #3	C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NCN([Si](C)(C)C)S2(=O)=O	2750.4	Standard non polar	33892256
Hydroflumethiazide,2TMS,isomer #3	C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NCN([Si](C)(C)C)S2(=O)=O	3543.7	Standard polar	33892256
Hydroflumethiazide,2TMS,isomer #4	C[Si](C)(C)N1CN([Si](C)(C)C)S(=O)(=O)C2=CC(S(N)(=O)=O)=C(C(F)(F)F)C=C21	2545.4	Semi standard non polar	33892256
Hydroflumethiazide,2TMS,isomer #4	C[Si](C)(C)N1CN([Si](C)(C)C)S(=O)(=O)C2=CC(S(N)(=O)=O)=C(C(F)(F)F)C=C21	2837.2	Standard non polar	33892256
Hydroflumethiazide,2TMS,isomer #4	C[Si](C)(C)N1CN([Si](C)(C)C)S(=O)(=O)C2=CC(S(N)(=O)=O)=C(C(F)(F)F)C=C21	3673.6	Standard polar	33892256
Hydroflumethiazide,3TMS,isomer #1	C[Si](C)(C)N1CNS(=O)(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(C(F)(F)F)C=C21	2569.8	Semi standard non polar	33892256
Hydroflumethiazide,3TMS,isomer #1	C[Si](C)(C)N1CNS(=O)(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(C(F)(F)F)C=C21	2942.3	Standard non polar	33892256
Hydroflumethiazide,3TMS,isomer #1	C[Si](C)(C)N1CNS(=O)(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(C(F)(F)F)C=C21	3083.1	Standard polar	33892256
Hydroflumethiazide,3TMS,isomer #2	C[Si](C)(C)N1CNC2=CC(C(F)(F)F)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S1(=O)=O	2622.2	Semi standard non polar	33892256
Hydroflumethiazide,3TMS,isomer #2	C[Si](C)(C)N1CNC2=CC(C(F)(F)F)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S1(=O)=O	2965.5	Standard non polar	33892256
Hydroflumethiazide,3TMS,isomer #2	C[Si](C)(C)N1CNC2=CC(C(F)(F)F)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S1(=O)=O	3460.8	Standard polar	33892256
Hydroflumethiazide,3TMS,isomer #3	C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)N([Si](C)(C)C)CN([Si](C)(C)C)S2(=O)=O	2590.4	Semi standard non polar	33892256
Hydroflumethiazide,3TMS,isomer #3	C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)N([Si](C)(C)C)CN([Si](C)(C)C)S2(=O)=O	2954.6	Standard non polar	33892256
Hydroflumethiazide,3TMS,isomer #3	C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)N([Si](C)(C)C)CN([Si](C)(C)C)S2(=O)=O	3149.2	Standard polar	33892256
Hydroflumethiazide,4TMS,isomer #1	C[Si](C)(C)N1CN([Si](C)(C)C)S(=O)(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(C(F)(F)F)C=C21	2637.9	Semi standard non polar	33892256
Hydroflumethiazide,4TMS,isomer #1	C[Si](C)(C)N1CN([Si](C)(C)C)S(=O)(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(C(F)(F)F)C=C21	3163.1	Standard non polar	33892256
Hydroflumethiazide,4TMS,isomer #1	C[Si](C)(C)N1CN([Si](C)(C)C)S(=O)(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(C(F)(F)F)C=C21	3175.2	Standard polar	33892256
Hydroflumethiazide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NCNS2(=O)=O	2748.2	Semi standard non polar	33892256
Hydroflumethiazide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NCNS2(=O)=O	2860.1	Standard non polar	33892256
Hydroflumethiazide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NCNS2(=O)=O	3677.0	Standard polar	33892256
Hydroflumethiazide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CNS(=O)(=O)C2=CC(S(N)(=O)=O)=C(C(F)(F)F)C=C21	2718.7	Semi standard non polar	33892256
Hydroflumethiazide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CNS(=O)(=O)C2=CC(S(N)(=O)=O)=C(C(F)(F)F)C=C21	2882.6	Standard non polar	33892256
Hydroflumethiazide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CNS(=O)(=O)C2=CC(S(N)(=O)=O)=C(C(F)(F)F)C=C21	3865.4	Standard polar	33892256
Hydroflumethiazide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CNC2=CC(C(F)(F)F)=C(S(N)(=O)=O)C=C2S1(=O)=O	2717.2	Semi standard non polar	33892256
Hydroflumethiazide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CNC2=CC(C(F)(F)F)=C(S(N)(=O)=O)C=C2S1(=O)=O	2896.5	Standard non polar	33892256
Hydroflumethiazide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CNC2=CC(C(F)(F)F)=C(S(N)(=O)=O)C=C2S1(=O)=O	4063.7	Standard polar	33892256
Hydroflumethiazide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NCNS2(=O)=O	3018.1	Semi standard non polar	33892256
Hydroflumethiazide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NCNS2(=O)=O	3291.6	Standard non polar	33892256
Hydroflumethiazide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NCNS2(=O)=O	3591.1	Standard polar	33892256
Hydroflumethiazide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)N([Si](C)(C)C(C)(C)C)CNS2(=O)=O	3017.9	Semi standard non polar	33892256
Hydroflumethiazide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)N([Si](C)(C)C(C)(C)C)CNS2(=O)=O	3307.1	Standard non polar	33892256
Hydroflumethiazide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)N([Si](C)(C)C(C)(C)C)CNS2(=O)=O	3228.4	Standard polar	33892256
Hydroflumethiazide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NCN([Si](C)(C)C(C)(C)C)S2(=O)=O	3015.9	Semi standard non polar	33892256
Hydroflumethiazide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NCN([Si](C)(C)C(C)(C)C)S2(=O)=O	3288.0	Standard non polar	33892256
Hydroflumethiazide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NCN([Si](C)(C)C(C)(C)C)S2(=O)=O	3564.8	Standard polar	33892256
Hydroflumethiazide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC(S(N)(=O)=O)=C(C(F)(F)F)C=C21	3019.4	Semi standard non polar	33892256
Hydroflumethiazide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC(S(N)(=O)=O)=C(C(F)(F)F)C=C21	3331.4	Standard non polar	33892256
Hydroflumethiazide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC(S(N)(=O)=O)=C(C(F)(F)F)C=C21	3791.0	Standard polar	33892256
Hydroflumethiazide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CNS(=O)(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C(F)(F)F)C=C21	3277.7	Semi standard non polar	33892256
Hydroflumethiazide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CNS(=O)(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C(F)(F)F)C=C21	3681.9	Standard non polar	33892256
Hydroflumethiazide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CNS(=O)(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C(F)(F)F)C=C21	3224.0	Standard polar	33892256
Hydroflumethiazide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CNC2=CC(C(F)(F)F)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2S1(=O)=O	3278.2	Semi standard non polar	33892256
Hydroflumethiazide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CNC2=CC(C(F)(F)F)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2S1(=O)=O	3737.6	Standard non polar	33892256
Hydroflumethiazide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CNC2=CC(C(F)(F)F)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2S1(=O)=O	3534.2	Standard polar	33892256
Hydroflumethiazide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)N([Si](C)(C)C(C)(C)C)CN([Si](C)(C)C(C)(C)C)S2(=O)=O	3259.0	Semi standard non polar	33892256
Hydroflumethiazide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)N([Si](C)(C)C(C)(C)C)CN([Si](C)(C)C(C)(C)C)S2(=O)=O	3728.8	Standard non polar	33892256
Hydroflumethiazide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)N([Si](C)(C)C(C)(C)C)CN([Si](C)(C)C(C)(C)C)S2(=O)=O	3314.9	Standard polar	33892256
Hydroflumethiazide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C(F)(F)F)C=C21	3520.9	Semi standard non polar	33892256
Hydroflumethiazide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C(F)(F)F)C=C21	4159.1	Standard non polar	33892256
Hydroflumethiazide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C(F)(F)F)C=C21	3377.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroflumethiazide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-1093000000-2f9f0c24bcd8d1681b17	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroflumethiazide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroflumethiazide 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 - Hydroflumethiazide LC-ESI-qTof , Positive-QTOF	splash10-03dr-0759000000-a0627a1596dc3c763f34	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hydroflumethiazide , positive-QTOF	splash10-03dr-0759000000-a0627a1596dc3c763f34	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroflumethiazide 10V, Positive-QTOF	splash10-001i-0009000000-ebc8fd3b2d1c62bfacfa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroflumethiazide 20V, Positive-QTOF	splash10-0ue9-1039000000-ab3df1d072ec111c160a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroflumethiazide 40V, Positive-QTOF	splash10-0udi-0970000000-a91b3eb045815ffbf91e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroflumethiazide 10V, Negative-QTOF	splash10-0fb9-0049000000-7eccce831ac7147c7b6f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroflumethiazide 20V, Negative-QTOF	splash10-004i-4569000000-6cfa6387a4749fb9a440	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroflumethiazide 40V, Negative-QTOF	splash10-004i-9010000000-4f849dab52e758b92d7e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroflumethiazide 10V, Positive-QTOF	splash10-001i-0009000000-2b918128c3318d373417	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroflumethiazide 20V, Positive-QTOF	splash10-001i-0009000000-2b918128c3318d373417	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroflumethiazide 40V, Positive-QTOF	splash10-0fri-0491000000-53d2f8d3331948762055	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroflumethiazide 10V, Negative-QTOF	splash10-004i-0009000000-844913ac6362b3275233	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroflumethiazide 20V, Negative-QTOF	splash10-004i-0029000000-4c5d42de84de6839723e	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroflumethiazide 40V, Negative-QTOF	splash10-00o0-8923000000-e60c20a5ca5a3f07ca91	2021-10-11	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

Biological Properties

Cellular Locations

Cytoplasm
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Hydroflumethiazide Action Pathway		Not Available

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 DB00774	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00774	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00774

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3521

KEGG Compound ID

C07763

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Hydroflumethiazide

METLIN ID

Not Available

PubChem Compound

3647

PDB ID

HFZ

ChEBI ID

5784

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

Moser M, Feig PU: Fifty years of thiazide diuretic therapy for hypertension. Arch Intern Med. 2009 Nov 9;169(20):1851-6. doi: 10.1001/archinternmed.2009.342. [PubMed:19901136 ]

Enzymes

Enzyme Details

1. Sodium/potassium-transporting ATPase subunit alpha-1

General function:: Involved in ATP binding
Specific function:: This is the catalytic component of the active enzyme, which catalyzes the hydrolysis of ATP coupled with the exchange of sodium and potassium ions across the plasma membrane. This action creates the electrochemical gradient of sodium and potassium ions, providing the energy for active transport of various nutrients.
Gene Name:: ATP1A1
Uniprot ID:: P05023
Molecular weight:: 112895.01

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

2. Calcium-activated potassium channel subunit alpha-1

General function:: Involved in ion channel activity
Specific function:: Potassium channel activated by both membrane depolarization or increase in cytosolic Ca(2+) that mediates export of K(+). It is also activated by the concentration of cytosolic Mg(2+). Its activation dampens the excitatory events that elevate the cytosolic Ca(2+) concentration and/or depolarize the cell membrane. It therefore contributes to repolarization of the membrane potential. Plays a key role in controlling excitability in a number of systems, such as regulation of the contraction of smooth muscle, the tuning of hair cells in the cochlea, regulation of transmitter release, and innate immunity. In smooth muscles, its activation by high level of Ca(2+), caused by ryanodine receptors in the sarcoplasmic reticulum, regulates the membrane potential. In cochlea cells, its number and kinetic properties partly determine the characteristic frequency of each hair cell and thereby helps to establish a tonotopic map. Kinetics of KCNMA1 channels are determined by alternative splicing, phosphorylation status and its combination with modulating beta subunits. Highly sensitive to both iberiotoxin (IbTx) and charybdotoxin (CTX)
Gene Name:: KCNMA1
Uniprot ID:: Q12791
Molecular weight:: 137558.1

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. Carbonic anhydrase 1

General function:: Involved in carbonate dehydratase activity
Specific function:: Reversible hydration of carbon dioxide. Can hydrates cyanamide to urea.
Gene Name:: CA1
Uniprot ID:: P00915
Molecular weight:: 28870.0

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 ]
Temperini C, Cecchi A, Scozzafava A, Supuran CT: Carbonic anhydrase inhibitors. Comparison of chlorthalidone, indapamide, trichloromethiazide, and furosemide X-ray crystal structures in adducts with isozyme II, when several water molecules make the difference. Bioorg Med Chem. 2009 Feb 1;17(3):1214-21. doi: 10.1016/j.bmc.2008.12.023. Epub 2008 Dec 24. [PubMed:19119014 ]

Enzyme Details

4. Carbonic anhydrase 2

General function:: Involved in carbonate dehydratase activity
Specific function:: Essential for bone resorption and osteoclast differentiation (By similarity). Reversible hydration of carbon dioxide. Can hydrate cyanamide to urea. Involved in the regulation of fluid secretion into the anterior chamber of the eye.
Gene Name:: CA2
Uniprot ID:: P00918
Molecular weight:: 29245.895

References

Schaeffer P, Vigne P, Frelin C, Lazdunski M: Identification and pharmacological properties of binding sites for the atypical thiazide diuretic, indapamide. Eur J Pharmacol. 1990 Jul 17;182(3):503-8. [PubMed:2226620 ]
Temperini C, Cecchi A, Scozzafava A, Supuran CT: Carbonic anhydrase inhibitors. Comparison of chlorthalidone, indapamide, trichloromethiazide, and furosemide X-ray crystal structures in adducts with isozyme II, when several water molecules make the difference. Bioorg Med Chem. 2009 Feb 1;17(3):1214-21. doi: 10.1016/j.bmc.2008.12.023. Epub 2008 Dec 24. [PubMed:19119014 ]

Enzyme Details

5. Carbonic anhydrase 12

General function:: Involved in carbonate dehydratase activity
Specific function:: Reversible hydration of carbon dioxide.
Gene Name:: CA12
Uniprot ID:: O43570
Molecular weight:: 39450.615

References

Temperini C, Cecchi A, Scozzafava A, Supuran CT: Carbonic anhydrase inhibitors. Comparison of chlorthalidone, indapamide, trichloromethiazide, and furosemide X-ray crystal structures in adducts with isozyme II, when several water molecules make the difference. Bioorg Med Chem. 2009 Feb 1;17(3):1214-21. doi: 10.1016/j.bmc.2008.12.023. Epub 2008 Dec 24. [PubMed:19119014 ]

Enzyme Details

6. Carbonic anhydrase 4

General function:: Involved in carbonate dehydratase activity
Specific function:: Reversible hydration of carbon dioxide. May stimulate the sodium/bicarbonate transporter activity of SLC4A4 that acts in pH homeostasis. It is essential for acid overload removal from the retina and retina epithelium, and acid release in the choriocapillaris in the choroid.
Gene Name:: CA4
Uniprot ID:: P22748
Molecular weight:: 35032.075

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 ]
Temperini C, Cecchi A, Scozzafava A, Supuran CT: Carbonic anhydrase inhibitors. Comparison of chlorthalidone, indapamide, trichloromethiazide, and furosemide X-ray crystal structures in adducts with isozyme II, when several water molecules make the difference. Bioorg Med Chem. 2009 Feb 1;17(3):1214-21. doi: 10.1016/j.bmc.2008.12.023. Epub 2008 Dec 24. [PubMed:19119014 ]

Enzyme Details

7. Carbonic anhydrase 9

General function:: Involved in carbonate dehydratase activity
Specific function:: Reversible hydration of carbon dioxide. Participates in pH regulation. May be involved in the control of cell proliferation and transformation. Appears to be a novel specific biomarker for a cervical neoplasia.
Gene Name:: CA9
Uniprot ID:: Q16790
Molecular weight:: 49697.36

References

Temperini C, Cecchi A, Scozzafava A, Supuran CT: Carbonic anhydrase inhibitors. Comparison of chlorthalidone, indapamide, trichloromethiazide, and furosemide X-ray crystal structures in adducts with isozyme II, when several water molecules make the difference. Bioorg Med Chem. 2009 Feb 1;17(3):1214-21. doi: 10.1016/j.bmc.2008.12.023. Epub 2008 Dec 24. [PubMed:19119014 ]

Transporters

Enzyme Details

1. Solute carrier family 12 member 1

General function:: Involved in transport
Specific function:: Electrically silent transporter system. Mediates sodium and chloride reabsorption. Plays a vital role in the regulation of ionic balance and cell volume
Gene Name:: SLC12A1
Uniprot ID:: Q13621
Molecular weight:: 121449.1

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 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Showing metabocard for Hydroflumethiazide (HMDB0014912)

MOL for HMDB0014912 (Hydroflumethiazide)

3D MOL for HMDB0014912 (Hydroflumethiazide)

3D SDF for HMDB0014912 (Hydroflumethiazide)

3D-SDF for HMDB0014912 (Hydroflumethiazide)

PDB for HMDB0014912 (Hydroflumethiazide)

3D PDB for HMDB0014912 (Hydroflumethiazide)

SMILES for HMDB0014912 (Hydroflumethiazide)

INCHI for HMDB0014912 (Hydroflumethiazide)

Structure for HMDB0014912 (Hydroflumethiazide)

3D Structure for HMDB0014912 (Hydroflumethiazide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

References

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Transporters

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