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Showing metabocard for Sulfanilamide (HMDB0014404)

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enzymes (5) Show 5 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:49 UTC
Update Date2023-02-21 17:18:09 UTC
HMDB IDHMDB0014404
Secondary Accession Numbers
  • HMDB14404
Metabolite Identification
Common NameSulfanilamide
DescriptionSulfanilamide is only found in individuals that have used or taken this drug. It is a molecule containing the sulfonamide functional group attached to an aniline. [Wikipedia ]Sulfanilamide is a competitive inhibitor of bacterial enzyme dihydropteroate synthetase. This enzyme normally uses para-aminobenzoic acid (PABA) for synthesizing the necessary folic acid. The inhibited reaction is normally necessary in these organisms for the synthesis of folic acid. Without it, bacteria cannot replicate.
Structure
Data?1676999889
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0014404 (Sulfanilamide)

259
  Mrv0541 02231214332D          

 11 11  0  0  0  0            999 V2000
    2.4751    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.8250    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  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
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3D MOL for HMDB0014404 (Sulfanilamide)

HMDB0014404
     RDKit          3D
Sulfanilamide
 19 19  0  0  0  0  0  0  0  0999 V2000
    3.4993   -0.1554   -0.0461 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0851   -0.0956    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3153   -1.1643    0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0665   -1.0495    0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845    0.1395    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4073    0.2836    0.3098 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.1562   -0.1324   -1.1998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9196   -0.5809    1.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8415    1.7022    0.6165 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627    1.2246   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357    1.0855   -0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1132   -0.5934    0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9809    0.2569   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369   -2.0869    0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986   -1.9398    0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1502    0.1633   -1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699   -1.1804   -1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700    2.1929   -0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0351    1.9301   -0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  2  0
  5 10  1  0
 10 11  2  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  7 16  1  0
  7 17  1  0
 10 18  1  0
 11 19  1  0
M  END
Download

3D SDF for HMDB0014404 (Sulfanilamide)

259
  Mrv0541 02231214332D          

 11 11  0  0  0  0            999 V2000
    2.4751    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.8250    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  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014404

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)

> <INCHI_KEY>
FDDDEECHVMSUSB-UHFFFAOYSA-N

> <FORMULA>
C6H8N2O2S

> <MOLECULAR_WEIGHT>
172.205

> <EXACT_MASS>
172.0306482

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.248819900649025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-aminobenzene-1-sulfonamide

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
-0.24964936833333337

> <ALOGPS_LOGS>
-1.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.990054903867138

> <JCHEM_PKA_STRONGEST_BASIC>
2.2653256426712796

> <JCHEM_POLAR_SURFACE_AREA>
86.17999999999999

> <JCHEM_REFRACTIVITY>
42.91630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfanilamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0014404 (Sulfanilamide)

HMDB0014404
     RDKit          3D
Sulfanilamide
 19 19  0  0  0  0  0  0  0  0999 V2000
    3.4993   -0.1554   -0.0461 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0851   -0.0956    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3153   -1.1643    0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0665   -1.0495    0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845    0.1395    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4073    0.2836    0.3098 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.1562   -0.1324   -1.1998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9196   -0.5809    1.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8415    1.7022    0.6165 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627    1.2246   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357    1.0855   -0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1132   -0.5934    0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9809    0.2569   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369   -2.0869    0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986   -1.9398    0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1502    0.1633   -1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699   -1.1804   -1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700    2.1929   -0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0351    1.9301   -0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  2  0
  5 10  1  0
 10 11  2  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  7 16  1  0
  7 17  1  0
 10 18  1  0
 11 19  1  0
M  END
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PDB for HMDB0014404 (Sulfanilamide)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 259                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0       4.620   2.310   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0       3.080   2.310   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       6.160   2.310   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       4.620   3.850   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       4.620  -3.850   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       4.620   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.286   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.954   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.620  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.286  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.954  -1.540   0.000  0.00  0.00           C+0
CONECT    1    2    3    4    6                                             
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    9                                                            
CONECT    6    1    7    8                                                  
CONECT    7    6   10                                                       
CONECT    8    6   11                                                       
CONECT    9    5   10   11                                                  
CONECT   10    7    9                                                       
CONECT   11    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0014404 (Sulfanilamide)

COMPND    HMDB0014404
HETATM    1  N1  UNL     1       3.499  -0.155  -0.046  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.085  -0.096   0.053  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.315  -1.164   0.440  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.066  -1.049   0.520  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.685   0.140   0.211  1.00  0.00           C  
HETATM    6  S1  UNL     1      -2.407   0.284   0.310  1.00  0.00           S  
HETATM    7  N2  UNL     1      -3.156  -0.132  -1.200  1.00  0.00           N  
HETATM    8  O1  UNL     1      -2.920  -0.581   1.432  1.00  0.00           O  
HETATM    9  O2  UNL     1      -2.841   1.702   0.616  1.00  0.00           O  
HETATM   10  C5  UNL     1       0.063   1.225  -0.180  1.00  0.00           C  
HETATM   11  C6  UNL     1       1.436   1.085  -0.251  1.00  0.00           C  
HETATM   12  H1  UNL     1       4.113  -0.593   0.671  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.981   0.257  -0.878  1.00  0.00           H  
HETATM   14  H3  UNL     1       1.837  -2.087   0.676  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.599  -1.940   0.833  1.00  0.00           H  
HETATM   16  H5  UNL     1      -4.150   0.163  -1.155  1.00  0.00           H  
HETATM   17  H6  UNL     1      -3.170  -1.180  -1.344  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.370   2.193  -0.437  1.00  0.00           H  
HETATM   19  H8  UNL     1       2.035   1.930  -0.556  1.00  0.00           H  
CONECT    1    2   12   13
CONECT    2    3    3   11
CONECT    3    4   14
CONECT    4    5    5   15
CONECT    5    6   10
CONECT    6    7    8    8    9
CONECT    6    9
CONECT    7   16   17
CONECT   10   11   11   18
CONECT   11   19
END
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SMILES for HMDB0014404 (Sulfanilamide)

NC1=CC=C(C=C1)S(N)(=O)=O
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INCHI for HMDB0014404 (Sulfanilamide)

InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Aminobenzene sulfonic acid amideChEBI
4-AzanylbenzenesulfonamideChEBI
p-AminobenzenesulfamideChEBI
p-AminobenzenesulfonamideChEBI
Para-aminobenzenesulfonamideChEBI
Prontosil albumChEBI
SAChEBI
StreptocideChEBI
SulfamineChEBI
SulphanilamideChEBI
StreptocidKegg
AVCKegg
4-Aminobenzene sulfonate amideGenerator
4-Aminobenzene sulphonate amideGenerator
4-Aminobenzene sulphonic acid amideGenerator
4-AzanylbenzenesulphonamideGenerator
p-AminobenzenesulphamideGenerator
p-AminobenzenesulphonamideGenerator
Para-aminobenzenesulphonamideGenerator
SulphamineGenerator
p-AminobenzenesulfonylamideHMDB
p-AminobenzensulfonamideHMDB
p-AminophenylsulfonamideHMDB
p-AnilinesulfonamideHMDB
p-SulfamidoanilineHMDB
p-SulfamoylanilineHMDB
PABSHMDB
Sulfanilimidic acidHMDB
SulfonylamideHMDB
SulphonamideHMDB
Sulfanilamide cadmium saltHMDB
Sulfanilamide hydrochlorideHMDB
Sulfanilamide strontium saltHMDB
Sulfanilamide zinc saltHMDB
Sulfanilamide monohydrateHMDB
Azol polvoHMDB
Sulfanilamide magnesium saltHMDB
Sulfanilamide silver saltHMDB
Sulfanilamide sodium saltHMDB
4-AminobenzenesulfonamideHMDB
Sulfanilamide barium saltHMDB
Sulfanilamide lithium saltHMDB
Sulfanilamide sodiumHMDB
4 AminobenzenesulfonamideHMDB
Chemical FormulaC6H8N2O2S
Average Molecular Weight172.205
Monoisotopic Molecular Weight172.0306482
IUPAC Name4-aminobenzene-1-sulfonamide
Traditional Namesulfanilamide
CAS Registry Number63-74-1
SMILES
NC1=CC=C(C=C1)S(N)(=O)=O
InChI Identifier
InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)
InChI KeyFDDDEECHVMSUSB-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonamides
Direct ParentAminobenzenesulfonamides
Alternative Parents
Substituents
  • Aminobenzenesulfonamide
  • Benzenesulfonyl group
  • Aniline or substituted anilines
  • Organosulfonic acid amide
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Aminosulfonyl compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Primary amine
  • Organosulfur compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point165.5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility10.4 g/LNot Available
LogP-0.8Not Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-Baker141.730932474
[M+H]+Baker156.06730932474
[M-H]-Not Available141.7http://allccs.zhulab.cn/database/detail?ID=AllCCS00001927
Predicted Molecular Properties
PropertyValueSource
Water Solubility10.4 g/LALOGPS
logP-0.16ALOGPS
logP-0.25ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)10.99ChemAxon
pKa (Strongest Basic)2.27ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area86.18 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity42.92 m³·mol⁻¹ChemAxon
Polarizability16.25 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+136.70731661259
DarkChem[M-H]-135.03931661259
DeepCCS[M+H]+134.43230932474
DeepCCS[M-H]-130.60530932474
DeepCCS[M-2H]-168.22930932474
DeepCCS[M+Na]+143.76830932474
AllCCS[M+H]+138.032859911
AllCCS[M+H-H2O]+133.632859911
AllCCS[M+NH4]+142.032859911
AllCCS[M+Na]+143.232859911
AllCCS[M-H]-131.232859911
AllCCS[M+Na-2H]-132.632859911
AllCCS[M+HCOO]-134.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SulfanilamideNC1=CC=C(C=C1)S(N)(=O)=O3248.6Standard polar33892256
SulfanilamideNC1=CC=C(C=C1)S(N)(=O)=O1877.9Standard non polar33892256
SulfanilamideNC1=CC=C(C=C1)S(N)(=O)=O2039.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Sulfanilamide,1TMS,isomer #1C[Si](C)(C)NC1=CC=C(S(N)(=O)=O)C=C12134.4Semi standard non polar33892256
Sulfanilamide,1TMS,isomer #1C[Si](C)(C)NC1=CC=C(S(N)(=O)=O)C=C11958.0Standard non polar33892256
Sulfanilamide,1TMS,isomer #1C[Si](C)(C)NC1=CC=C(S(N)(=O)=O)C=C13148.4Standard polar33892256
Sulfanilamide,1TMS,isomer #2C[Si](C)(C)NS(=O)(=O)C1=CC=C(N)C=C12103.1Semi standard non polar33892256
Sulfanilamide,1TMS,isomer #2C[Si](C)(C)NS(=O)(=O)C1=CC=C(N)C=C11845.0Standard non polar33892256
Sulfanilamide,1TMS,isomer #2C[Si](C)(C)NS(=O)(=O)C1=CC=C(N)C=C12851.7Standard polar33892256
Sulfanilamide,2TMS,isomer #1C[Si](C)(C)NC1=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C12267.6Semi standard non polar33892256
Sulfanilamide,2TMS,isomer #1C[Si](C)(C)NC1=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C12022.3Standard non polar33892256
Sulfanilamide,2TMS,isomer #1C[Si](C)(C)NC1=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C12403.6Standard polar33892256
Sulfanilamide,2TMS,isomer #2C[Si](C)(C)N(C1=CC=C(S(N)(=O)=O)C=C1)[Si](C)(C)C2145.4Semi standard non polar33892256
Sulfanilamide,2TMS,isomer #2C[Si](C)(C)N(C1=CC=C(S(N)(=O)=O)C=C1)[Si](C)(C)C2126.1Standard non polar33892256
Sulfanilamide,2TMS,isomer #2C[Si](C)(C)N(C1=CC=C(S(N)(=O)=O)C=C1)[Si](C)(C)C3037.3Standard polar33892256
Sulfanilamide,2TMS,isomer #3C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N)C=C12111.8Semi standard non polar33892256
Sulfanilamide,2TMS,isomer #3C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N)C=C12013.9Standard non polar33892256
Sulfanilamide,2TMS,isomer #3C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N)C=C12792.7Standard polar33892256
Sulfanilamide,3TMS,isomer #1C[Si](C)(C)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C12125.6Semi standard non polar33892256
Sulfanilamide,3TMS,isomer #1C[Si](C)(C)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C12178.9Standard non polar33892256
Sulfanilamide,3TMS,isomer #1C[Si](C)(C)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C12299.3Standard polar33892256
Sulfanilamide,3TMS,isomer #2C[Si](C)(C)NC1=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C12173.2Semi standard non polar33892256
Sulfanilamide,3TMS,isomer #2C[Si](C)(C)NC1=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C12180.8Standard non polar33892256
Sulfanilamide,3TMS,isomer #2C[Si](C)(C)NC1=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C12379.8Standard polar33892256
Sulfanilamide,4TMS,isomer #1C[Si](C)(C)N(C1=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C2166.0Semi standard non polar33892256
Sulfanilamide,4TMS,isomer #1C[Si](C)(C)N(C1=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C2337.6Standard non polar33892256
Sulfanilamide,4TMS,isomer #1C[Si](C)(C)N(C1=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C2312.3Standard polar33892256
Sulfanilamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(S(N)(=O)=O)C=C12366.8Semi standard non polar33892256
Sulfanilamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(S(N)(=O)=O)C=C12204.5Standard non polar33892256
Sulfanilamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(S(N)(=O)=O)C=C13230.9Standard polar33892256
Sulfanilamide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(N)C=C12306.6Semi standard non polar33892256
Sulfanilamide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(N)C=C12092.0Standard non polar33892256
Sulfanilamide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(N)C=C12887.8Standard polar33892256
Sulfanilamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C12777.1Semi standard non polar33892256
Sulfanilamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C12506.7Standard non polar33892256
Sulfanilamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C12533.9Standard polar33892256
Sulfanilamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=CC=C(S(N)(=O)=O)C=C1)[Si](C)(C)C(C)(C)C2641.6Semi standard non polar33892256
Sulfanilamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=CC=C(S(N)(=O)=O)C=C1)[Si](C)(C)C(C)(C)C2579.5Standard non polar33892256
Sulfanilamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=CC=C(S(N)(=O)=O)C=C1)[Si](C)(C)C(C)(C)C3024.5Standard polar33892256
Sulfanilamide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N)C=C12561.4Semi standard non polar33892256
Sulfanilamide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N)C=C12482.9Standard non polar33892256
Sulfanilamide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N)C=C12788.3Standard polar33892256
Sulfanilamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12913.5Semi standard non polar33892256
Sulfanilamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12907.5Standard non polar33892256
Sulfanilamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12538.1Standard polar33892256
Sulfanilamide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12990.5Semi standard non polar33892256
Sulfanilamide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12892.5Standard non polar33892256
Sulfanilamide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12620.1Standard polar33892256
Sulfanilamide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C3126.3Semi standard non polar33892256
Sulfanilamide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C3311.1Standard non polar33892256
Sulfanilamide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C2609.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Sulfanilamide EI-B (Non-derivatized)splash10-0avl-9800000000-517ec40f53253fdb01352017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Sulfanilamide EI-B (Non-derivatized)splash10-0avl-9800000000-517ec40f53253fdb01352018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sulfanilamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-05c6-9500000000-b4fc349159a78c29204b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sulfanilamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfanilamide LC-ESI-QTOF , positive-QTOFsplash10-05fr-0900000000-50278150b601ad9e8f072017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfanilamide LC-ESI-QQ , positive-QTOFsplash10-05fr-0900000000-43cb75637a921937a7a52017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfanilamide LC-ESI-QQ , positive-QTOFsplash10-0uk9-5900000000-50aaf376888d903aa1612017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfanilamide LC-ESI-QQ , positive-QTOFsplash10-0h93-9400000000-cf00412f8d6022da5a4e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfanilamide LC-ESI-QQ , positive-QTOFsplash10-02h9-9100000000-d798abed368c30f832c42017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfanilamide LC-ESI-QQ , positive-QTOFsplash10-00lr-9000000000-5cd62daf8fa463f7b17c2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfanilamide 60V, Negative-QTOFsplash10-004i-9200000000-4ef459baf708374fc2d82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfanilamide 60V, Positive-QTOFsplash10-0006-9500000000-7ae6f1d0e8f165c2d8442021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfanilamide 45V, Positive-QTOFsplash10-00dl-5900000000-3c4abfe68dfb00591f772021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfanilamide 75V, Negative-QTOFsplash10-004i-9000000000-2fb9530afdc486706a7a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfanilamide 45V, Negative-QTOFsplash10-00fr-6900000000-32edaedbd96c87cd7c2c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfanilamide 15V, Positive-QTOFsplash10-00di-1900000000-94967bc9f37175e63f3a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfanilamide 30V, Positive-QTOFsplash10-00di-1900000000-8648d1f22eea66464f5f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfanilamide 30V, Negative-QTOFsplash10-00di-0900000000-25a8c2300e0eec89731e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfanilamide 90V, Negative-QTOFsplash10-01t9-9000000000-c1aaeae0ee3d2cf5856f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfanilamide 90V, Positive-QTOFsplash10-00kf-9100000000-70d75d857809910b0d742021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfanilamide 75V, Positive-QTOFsplash10-0006-9200000000-d5c185d9f678c2363a772021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfanilamide 120V, Positive-QTOFsplash10-016u-9000000000-6a84e16e85428febde6d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfanilamide 150V, Positive-QTOFsplash10-016r-9000000000-d9ad76c4258110f4d6832021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfanilamide 10V, Positive-QTOFsplash10-00di-0900000000-35e0f674b075951ffbd32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfanilamide 20V, Positive-QTOFsplash10-00di-1900000000-e034dc2633255b5189e32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfanilamide 40V, Positive-QTOFsplash10-016r-9100000000-429f5368f3041a82ca5d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfanilamide 10V, Negative-QTOFsplash10-00di-0900000000-9790929fd4527de667312016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfanilamide 20V, Negative-QTOFsplash10-00di-2900000000-57504c1880586c76aa3f2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfanilamide 40V, Negative-QTOFsplash10-004i-9200000000-9ce799cd3421de1a0eae2016-08-04Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00259 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00259 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB00259
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID5142
KEGG Compound IDC07458
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSulfanilamide
METLIN IDNot Available
PubChem Compound5333
PDB IDSAN
ChEBI ID45373
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Nzila A: Inhibitors of de novo folate enzymes in Plasmodium falciparum. Drug Discov Today. 2006 Oct;11(19-20):939-44. Epub 2006 Sep 7. [PubMed:16997145 ]

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
  1. 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. 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
  1. 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
3. 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
  1. 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
4. Cytochrome P450 2E1
General function:
Involved in monooxygenase activity
Specific function:
Metabolizes several precarcinogens, drugs, and solvents to reactive metabolites. Inactivates a number of drugs and xenobiotics and also bioactivates many xenobiotic substrates to their hepatotoxic or carcinogenic forms.
Gene Name:
CYP2E1
Uniprot ID:
P05181
Molecular weight:
56848.42
References
  1. 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
5. Cytochrome P450 2D6
General function:
Involved in monooxygenase activity
Specific function:
Responsible for the metabolism of many drugs and environmental chemicals that it oxidizes. It is involved in the metabolism of drugs such as antiarrhythmics, adrenoceptor antagonists, and tricyclic antidepressants.
Gene Name:
CYP2D6
Uniprot ID:
P10635
Molecular weight:
55768.94
References
  1. 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 ]