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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2022-03-07 02:51:50 UTC

HMDB ID

HMDB0015028

Secondary Accession Numbers

HMDB15028

Metabolite Identification

Common Name

Sulfapyridine

Description

Sulfapyridine is only found in individuals that have used or taken this drug. It is an antibacterial, potentially toxic, used to treat certain skin diseases. [PubChem] Sulfapyridine is a competitive inhibitor of the bacterial enzyme dihydropteroate synthetase. The inhibited reaction is necessary in these organisms for the synthesis of folic acid by means of processing the substrate para-aminobenzoic acid (PABA). Dihydropteroate synthetase activity is vital in the synthesis of folate, and folate is required for cells to make nucleic acids, such as DNA or RNA. So if DNA molecules cannot be built, the cell cannot divide.

Structure

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

891
  Mrv0541 02231215052D          

 17 18  0  0  0  0            999 V2000
    2.4751    0.5404    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.7597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015028

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)

> <INCHI_KEY>
GECHUMIMRBOMGK-UHFFFAOYSA-N

> <FORMULA>
C11H11N3O2S

> <MOLECULAR_WEIGHT>
249.289

> <EXACT_MASS>
249.057197301

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.968242879877224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(pyridin-2-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
1.0087702490000003

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.238491401911986

> <JCHEM_PKA_STRONGEST_BASIC>
2.6339334750348344

> <JCHEM_POLAR_SURFACE_AREA>
85.08

> <JCHEM_REFRACTIVITY>
65.74720000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ronin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 891                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0       4.620   1.009   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0       6.160   1.009   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       3.080   1.009   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       4.620   2.549   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       7.288   2.549   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       4.620  -5.151   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       4.620  -0.531   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.286  -1.301   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.954  -1.301   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.954   3.319   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.620  -3.611   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.286  -2.841   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.954  -2.841   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.954   4.859   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.288   5.629   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.621   4.859   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.621   3.319   0.000  0.00  0.00           C+0
CONECT    1    2    3    4    7                                             
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1   10                                                       
CONECT    5   10   17                                                       
CONECT    6   11                                                            
CONECT    7    1    8    9                                                  
CONECT    8    7   12                                                       
CONECT    9    7   13                                                       
CONECT   10    4    5   14                                                  
CONECT   11    6   12   13                                                  
CONECT   12    8   11                                                       
CONECT   13    9   11                                                       
CONECT   14   10   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17    5   16                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0015028
HETATM    1  N1  UNL     1       4.121   1.750   1.315  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.135   1.011   0.606  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.007  -0.354   0.734  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.053  -1.043   0.042  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.151  -0.409  -0.833  1.00  0.00           C  
HETATM    6  S1  UNL     1       0.008  -1.383  -1.694  1.00  0.00           S  
HETATM    7  O1  UNL     1      -0.565  -0.570  -2.845  1.00  0.00           O  
HETATM    8  O2  UNL     1       0.718  -2.561  -2.326  1.00  0.00           O  
HETATM    9  N2  UNL     1      -1.223  -1.929  -0.652  1.00  0.00           N  
HETATM   10  C5  UNL     1      -2.130  -1.097   0.035  1.00  0.00           C  
HETATM   11  C6  UNL     1      -2.146   0.252  -0.127  1.00  0.00           C  
HETATM   12  C7  UNL     1      -3.089   1.040   0.558  1.00  0.00           C  
HETATM   13  C8  UNL     1      -3.984   0.429   1.383  1.00  0.00           C  
HETATM   14  C9  UNL     1      -3.967  -0.929   1.545  1.00  0.00           C  
HETATM   15  N3  UNL     1      -3.059  -1.657   0.882  1.00  0.00           N  
HETATM   16  C10 UNL     1       1.291   0.953  -0.951  1.00  0.00           C  
HETATM   17  C11 UNL     1       2.257   1.645  -0.249  1.00  0.00           C  
HETATM   18  H1  UNL     1       4.912   2.258   0.866  1.00  0.00           H  
HETATM   19  H2  UNL     1       4.045   1.786   2.352  1.00  0.00           H  
HETATM   20  H3  UNL     1       3.712  -0.844   1.417  1.00  0.00           H  
HETATM   21  H4  UNL     1       2.007  -2.118   0.190  1.00  0.00           H  
HETATM   22  H5  UNL     1      -1.295  -2.986  -0.524  1.00  0.00           H  
HETATM   23  H6  UNL     1      -1.466   0.760  -0.783  1.00  0.00           H  
HETATM   24  H7  UNL     1      -3.067   2.109   0.401  1.00  0.00           H  
HETATM   25  H8  UNL     1      -4.717   1.056   1.914  1.00  0.00           H  
HETATM   26  H9  UNL     1      -4.692  -1.386   2.208  1.00  0.00           H  
HETATM   27  H10 UNL     1       0.625   1.484  -1.616  1.00  0.00           H  
HETATM   28  H11 UNL     1       2.358   2.732  -0.352  1.00  0.00           H  
CONECT    1    2   18   19
CONECT    2    3    3   17
CONECT    3    4   20
CONECT    4    5    5   21
CONECT    5    6   16
CONECT    6    7    7    8    8
CONECT    6    9
CONECT    9   10   22
CONECT   10   11   11   15
CONECT   11   12   23
CONECT   12   13   13   24
CONECT   13   14   25
CONECT   14   15   15   26
CONECT   16   17   17   27
CONECT   17   28
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(p-Aminobenzenesulphonamido)pyridine	ChEBI
2-Sulfanilamidopyridin	ChEBI
2-Sulfanilamidopyridine	ChEBI
2-Sulfanilylaminopyridine	ChEBI
2-Sulfapyridine	ChEBI
4-(2-Pyridinylsulfonyl)aniline	ChEBI
4-[(2-Pyridylamino)sulfonyl]aniline	ChEBI
4-Amino-N,2-pyridinylbenzenesulfonamide	ChEBI
4-Amino-N-pyridin-2-yl-benzenesulfonamide	ChEBI
N-2-Pyridylsulfanilamide	ChEBI
N(1)-2-Pyridylsulfanilamide	ChEBI
N(1)-Pyridylsulfanilamide	ChEBI
Solfapiridina	ChEBI
Sulfapiridina	ChEBI
Sulfapyridinum	ChEBI
Sulphapyridine	ChEBI
2-(p-Aminobenzenesulfonamido)pyridine	Generator
2-Sulphanilamidopyridin	Generator
2-Sulphanilamidopyridine	Generator
2-Sulphanilylaminopyridine	Generator
2-Sulphapyridine	Generator
4-(2-Pyridinylsulphonyl)aniline	Generator
4-[(2-Pyridylamino)sulphonyl]aniline	Generator
4-Amino-N,2-pyridinylbenzenesulphonamide	Generator
4-Amino-N-pyridin-2-yl-benzenesulphonamide	Generator
N-2-Pyridylsulphanilamide	Generator
N(1)-2-Pyridylsulphanilamide	Generator
N(1)-Pyridylsulphanilamide	Generator
Sulphapiridina	Generator
Sulphapyridinum	Generator
N1-2-Pyridylsulfanilamide	HMDB
Sulphapyridin	HMDB

Chemical Formula

C₁₁H₁₁N₃O₂S

Average Molecular Weight

249.289

Monoisotopic Molecular Weight

249.057197301

IUPAC Name

4-amino-N-(pyridin-2-yl)benzene-1-sulfonamide

Traditional Name

ronin

CAS Registry Number

144-83-2

SMILES

NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC=N1

InChI Identifier

InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)

InChI Key

GECHUMIMRBOMGK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Aminobenzenesulfonamides

Alternative Parents

Substituents

Aminobenzenesulfonamide
Benzenesulfonyl group
Aniline or substituted anilines
Pyridine
Organosulfonic acid amide
Imidolactam
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Heteroaromatic compound
Organoheterocyclic compound
Azacycle
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Amine
Organic oxygen compound
Primary amine
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

substituted aniline (CHEBI:132842 )
sulfonamide (CHEBI:132842 )
pyridines (CHEBI:132842 )
sulfonamide antibiotic (CHEBI:132842 )

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: HMDB0015028)

Source

Exogenous

Exogenous (HMDB: HMDB0015028)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	192 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.24 g/L	Not Available
LogP	0.9	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	CBM	150.8	30932474
[M+H]+	Not Available	151.591	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000818

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.24 g/L	ALOGPS
logP	0.84	ALOGPS
logP	1.01	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.24	ChemAxon
pKa (Strongest Basic)	2.63	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.08 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	65.75 m³·mol⁻¹	ChemAxon
Polarizability	24.97 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
DarkChem	[M+H]+	156.525	31661259
DarkChem	[M-H]-	158.037	31661259
DeepCCS	[M+H]+	154.872	30932474
DeepCCS	[M-H]-	152.514	30932474
DeepCCS	[M-2H]-	185.485	30932474
DeepCCS	[M+Na]+	160.965	30932474
AllCCS	[M+H]+	156.9	32859911
AllCCS	[M+H-H2O]+	153.0	32859911
AllCCS	[M+NH4]+	160.5	32859911
AllCCS	[M+Na]+	161.5	32859911
AllCCS	[M-H]-	153.5	32859911
AllCCS	[M+Na-2H]-	153.5	32859911
AllCCS	[M+HCOO]-	153.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sulfapyridine	NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC=N1	3990.5	Standard polar	33892256
Sulfapyridine	NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC=N1	2578.5	Standard non polar	33892256
Sulfapyridine	NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC=N1	2483.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sulfapyridine,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=CC=CC=N2)C=C1	2632.8	Semi standard non polar	33892256
Sulfapyridine,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=CC=CC=N2)C=C1	2439.6	Standard non polar	33892256
Sulfapyridine,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=CC=CC=N2)C=C1	3411.1	Standard polar	33892256
Sulfapyridine,1TMS,isomer #2	C[Si](C)(C)N(C1=CC=CC=N1)S(=O)(=O)C1=CC=C(N)C=C1	2468.6	Semi standard non polar	33892256
Sulfapyridine,1TMS,isomer #2	C[Si](C)(C)N(C1=CC=CC=N1)S(=O)(=O)C1=CC=C(N)C=C1	2399.4	Standard non polar	33892256
Sulfapyridine,1TMS,isomer #2	C[Si](C)(C)N(C1=CC=CC=N1)S(=O)(=O)C1=CC=C(N)C=C1	3582.6	Standard polar	33892256
Sulfapyridine,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=CC=CC=N2)C=C1)[Si](C)(C)C	2506.2	Semi standard non polar	33892256
Sulfapyridine,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=CC=CC=N2)C=C1)[Si](C)(C)C	2516.1	Standard non polar	33892256
Sulfapyridine,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=CC=CC=N2)C=C1)[Si](C)(C)C	3272.4	Standard polar	33892256
Sulfapyridine,2TMS,isomer #2	C[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=CC=CC=N2)[Si](C)(C)C)C=C1	2486.4	Semi standard non polar	33892256
Sulfapyridine,2TMS,isomer #2	C[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=CC=CC=N2)[Si](C)(C)C)C=C1	2500.6	Standard non polar	33892256
Sulfapyridine,2TMS,isomer #2	C[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=CC=CC=N2)[Si](C)(C)C)C=C1	3129.4	Standard polar	33892256
Sulfapyridine,3TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C2=CC=CC=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	2402.7	Semi standard non polar	33892256
Sulfapyridine,3TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C2=CC=CC=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	2594.1	Standard non polar	33892256
Sulfapyridine,3TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C2=CC=CC=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	3017.4	Standard polar	33892256
Sulfapyridine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=CC=CC=N2)C=C1	2862.1	Semi standard non polar	33892256
Sulfapyridine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=CC=CC=N2)C=C1	2672.6	Standard non polar	33892256
Sulfapyridine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=CC=CC=N2)C=C1	3484.1	Standard polar	33892256
Sulfapyridine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=CC=N1)S(=O)(=O)C1=CC=C(N)C=C1	2694.7	Semi standard non polar	33892256
Sulfapyridine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=CC=N1)S(=O)(=O)C1=CC=C(N)C=C1	2617.7	Standard non polar	33892256
Sulfapyridine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=CC=N1)S(=O)(=O)C1=CC=C(N)C=C1	3574.3	Standard polar	33892256
Sulfapyridine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=CC=CC=N2)C=C1)[Si](C)(C)C(C)(C)C	2998.4	Semi standard non polar	33892256
Sulfapyridine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=CC=CC=N2)C=C1)[Si](C)(C)C(C)(C)C	2943.3	Standard non polar	33892256
Sulfapyridine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=CC=CC=N2)C=C1)[Si](C)(C)C(C)(C)C	3313.4	Standard polar	33892256
Sulfapyridine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=CC=CC=N2)[Si](C)(C)C(C)(C)C)C=C1	2911.4	Semi standard non polar	33892256
Sulfapyridine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=CC=CC=N2)[Si](C)(C)C(C)(C)C)C=C1	2939.3	Standard non polar	33892256
Sulfapyridine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=CC=CC=N2)[Si](C)(C)C(C)(C)C)C=C1	3247.3	Standard polar	33892256
Sulfapyridine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C2=CC=CC=N2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3102.1	Semi standard non polar	33892256
Sulfapyridine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C2=CC=CC=N2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3242.3	Standard non polar	33892256
Sulfapyridine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C2=CC=CC=N2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3186.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Sulfapyridine CI-B (Non-derivatized)	splash10-0udi-0090000000-6205fa17064877bf03df	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Sulfapyridine CI-B (Non-derivatized)	splash10-0udi-0090000000-6205fa17064877bf03df	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfapyridine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0537-9230000000-93117665cf41b575fe9d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfapyridine 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 - Sulfapyridine 30V, Negative-QTOF	splash10-001i-0900000000-e28ccd7cde7c0f51cbd1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfapyridine 10V, Negative-QTOF	splash10-0002-0090000000-f605f779fc62f789e73a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfapyridine 20V, Negative-QTOF	splash10-000t-0690000000-4a7d00abf08658c8b62f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfapyridine LC-ESI-qTof , Positive-QTOF	splash10-0a59-4900000000-27a3388f44d41a748f99	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfapyridine LC-ESI-QTOF , positive-QTOF	splash10-0a59-4920000000-ddd28eca3499faaddfb1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfapyridine LC-ESI-ITFT , positive-QTOF	splash10-0a4i-0900000000-76404b7958aaaddb00c3	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfapyridine LC-ESI-ITFT , positive-QTOF	splash10-0udi-0090000000-b794dcd70eedfd04a9e8	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfapyridine LC-ESI-ITFT , positive-QTOF	splash10-0udi-1690000000-d32f010faae95dd6e5dd	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfapyridine LC-ESI-ITFT , positive-QTOF	splash10-0a4i-3900000000-b89b3d587bf8893e343a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfapyridine LC-ESI-ITFT , positive-QTOF	splash10-0a4l-7900000000-e9c1ce1a2bfb8587016b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfapyridine LC-ESI-ITFT , positive-QTOF	splash10-052f-9600000000-c2b3b96e2d3db5fc940f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfapyridine LC-ESI-ITFT , positive-QTOF	splash10-05mo-9400000000-6eeb6714b222ec20731e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfapyridine LC-ESI-ITFT , positive-QTOF	splash10-0udi-0090000000-14bd7d3423dbbc1677f5	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfapyridine LC-ESI-ITFT , positive-QTOF	splash10-0udi-1690000000-ec5ad1677ec436c15076	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfapyridine LC-ESI-ITFT , positive-QTOF	splash10-0a4i-3900000000-3221fbcec55c511e58a0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfapyridine LC-ESI-ITFT , positive-QTOF	splash10-0a4i-7900000000-4959721f5e57ee1708c5	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfapyridine LC-ESI-ITFT , positive-QTOF	splash10-052f-9600000000-cb7f712bbbba5e75ed73	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfapyridine LC-ESI-ITFT , positive-QTOF	splash10-05mo-9400000000-542a7f83b7c124aeaa3b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfapyridine LC-ESI-ITFT , positive-QTOF	splash10-0a59-0900000000-ebce9cc4e8380518ddec	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfapyridine LC-ESI-ITFT , positive-QTOF	splash10-0a4l-5900000000-c36697c8e5b4522ccfc5	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfapyridine LC-ESI-ITFT , positive-QTOF	splash10-052f-9600000000-07faf61cc06e82c703a6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfapyridine LC-ESI-ITFT , positive-QTOF	splash10-0a4i-0900000000-2ae47a77fd32fcf2200e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfapyridine LC-ESI-ITFT , positive-QTOF	splash10-0a59-0900000000-4653688bc5b5c91f5a27	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfapyridine , positive-QTOF	splash10-0udi-2790000000-4dc2c83a110029089a1c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfapyridine , positive-QTOF	splash10-0a59-4900000000-27a3388f44d41a748f99	2017-09-14	HMDB team, MONA	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 DB00891	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00891	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00891

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5145

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sulfapyridine

METLIN ID

Not Available

PubChem Compound

5336

PDB ID

Not Available

ChEBI ID

132842

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

Not Available

Enzymes

Enzyme Details

1. Cytochrome P450 2C9

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 oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. This enzyme contributes to the wide pharmacokinetics variability of the metabolism of drugs such as S-warfarin, diclofenac, phenytoin, tolbutamide and losartan.
Gene Name:: CYP2C9
Uniprot ID:: P11712
Molecular weight:: 55627.365

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 Sulfapyridine (HMDB0015028)

MOL for HMDB0015028 (Sulfapyridine)

3D MOL for HMDB0015028 (Sulfapyridine)

3D SDF for HMDB0015028 (Sulfapyridine)

3D-SDF for HMDB0015028 (Sulfapyridine)

PDB for HMDB0015028 (Sulfapyridine)

3D PDB for HMDB0015028 (Sulfapyridine)

SMILES for HMDB0015028 (Sulfapyridine)

INCHI for HMDB0015028 (Sulfapyridine)

Structure for HMDB0015028 (Sulfapyridine)

3D Structure for HMDB0015028 (Sulfapyridine)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References