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Showing metabocard for Mafenide (HMDB0254296)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 13:31:36 UTC
Update Date2022-11-23 22:29:16 UTC
HMDB IDHMDB0254296
Secondary Accession NumbersNone
Metabolite Identification
Common NameMafenide
DescriptionMafenide, also known as sulfabenzamine or bensulfamide, belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. Mafenide is a sulfonamide-type antimicrobial agent used to treat severe burns. Mafenide is a very strong basic compound (based on its pKa). However, mafenide reduces the bacterial population in the avascular burn tissue and promotes spontaneous heeling of deep burns. It acts by reducing the bacterial population present in the burn tissue and promotes healing of deep burns. The precise mechanism of mafenide is unknown. This compound has been identified in human blood as reported by (PMID: 31557052 ). Mafenide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Mafenide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0254296 (Mafenide)


  Mrv0541 10131418222D          

 12 12  0  0  0  0            999 V2000
   -0.0223    0.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368   -0.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368   -0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223   -1.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922   -0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922   -0.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4513   -1.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659   -0.8590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067    0.3785    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543    1.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271    1.1813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321   -0.2574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11  9  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
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3D MOL for HMDB0254296 (Mafenide)

HMDB0254296
     RDKit          3D
mafenide
 22 22  0  0  0  0  0  0  0  0999 V2000
   -3.6271    0.6001   -0.3468 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9387   -0.4305    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4624   -0.3365    0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8351    0.6473   -0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5323    0.7151   -0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087   -0.2230   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340   -0.1480   -0.1874 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.6661    0.8185    1.0874 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6514   -1.5272   -0.0557 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3581    0.4320   -1.5375 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7280   -1.2149    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   -1.2659    0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5969    1.5072    0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3823    0.6814   -1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2334   -0.3886    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2433   -1.4117   -0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4369    1.3904   -1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305    1.4900   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9521    0.9472    1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9780    1.7518    0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957   -1.9764    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229   -2.0582    1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  7 10  2  0
  6 11  1  0
 11 12  2  0
 12  3  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  4 17  1  0
  5 18  1  0
  8 19  1  0
  8 20  1  0
 11 21  1  0
 12 22  1  0
M  END
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3D SDF for HMDB0254296 (Mafenide)


  Mrv0541 10131418222D          

 12 12  0  0  0  0            999 V2000
   -0.0223    0.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368   -0.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368   -0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223   -1.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922   -0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922   -0.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4513   -1.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659   -0.8590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067    0.3785    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543    1.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271    1.1813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321   -0.2574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11  9  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254296

> <DATABASE_NAME>
hmdb

> <SMILES>
NCC1=CC=C(C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)

> <INCHI_KEY>
TYMRLRRVMHJFTF-UHFFFAOYSA-N

> <FORMULA>
C7H10N2O2S

> <MOLECULAR_WEIGHT>
186.232

> <EXACT_MASS>
186.046298264

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
18.238978012741548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(aminomethyl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
-0.543209136904693

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.268118362580998

> <JCHEM_PKA_STRONGEST_BASIC>
9.235635103278566

> <JCHEM_POLAR_SURFACE_AREA>
86.18

> <JCHEM_REFRACTIVITY>
46.6893

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
emilene

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0254296 (Mafenide)

HMDB0254296
     RDKit          3D
mafenide
 22 22  0  0  0  0  0  0  0  0999 V2000
   -3.6271    0.6001   -0.3468 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9387   -0.4305    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4624   -0.3365    0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8351    0.6473   -0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5323    0.7151   -0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087   -0.2230   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340   -0.1480   -0.1874 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.6661    0.8185    1.0874 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6514   -1.5272   -0.0557 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3581    0.4320   -1.5375 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7280   -1.2149    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   -1.2659    0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5969    1.5072    0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3823    0.6814   -1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2334   -0.3886    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2433   -1.4117   -0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4369    1.3904   -1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305    1.4900   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9521    0.9472    1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9780    1.7518    0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957   -1.9764    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229   -2.0582    1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  7 10  2  0
  6 11  1  0
 11 12  2  0
 12  3  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  4 17  1  0
  5 18  1  0
  8 19  1  0
  8 20  1  0
 11 21  1  0
 12 22  1  0
M  END
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PDB for HMDB0254296 (Mafenide)

HEADER    PROTEIN                                 13-OCT-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-OCT-14         0                                  
HETATM    1  C   UNK     0      -0.042   0.707   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.375  -0.063   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.375  -1.603   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.042  -2.373   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.292  -1.603   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.292  -0.063   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.709  -2.373   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -4.043  -1.603   0.000  0.00  0.00           N+0
HETATM    9  S   UNK     0       2.626   0.707   0.000  0.00  0.00           S+0
HETATM   10  O   UNK     0       3.835   2.103   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.917   2.205   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       3.607  -0.480   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    9                                                  
CONECT    7    3    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0254296 (Mafenide)

COMPND    HMDB0254296
HETATM    1  N1  UNL     1      -3.627   0.600  -0.347  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.939  -0.430   0.348  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.462  -0.337   0.199  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.835   0.647  -0.537  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.532   0.715  -0.662  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.309  -0.223  -0.037  1.00  0.00           C  
HETATM    7  S1  UNL     1       3.034  -0.148  -0.187  1.00  0.00           S  
HETATM    8  N2  UNL     1       3.666   0.818   1.087  1.00  0.00           N  
HETATM    9  O1  UNL     1       3.651  -1.527  -0.056  1.00  0.00           O  
HETATM   10  O2  UNL     1       3.358   0.432  -1.538  1.00  0.00           O  
HETATM   11  C6  UNL     1       0.728  -1.215   0.701  1.00  0.00           C  
HETATM   12  C7  UNL     1      -0.656  -1.266   0.815  1.00  0.00           C  
HETATM   13  H1  UNL     1      -3.597   1.507   0.168  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.382   0.681  -1.346  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.233  -0.389   1.423  1.00  0.00           H  
HETATM   16  H4  UNL     1      -3.243  -1.412  -0.103  1.00  0.00           H  
HETATM   17  H5  UNL     1      -1.437   1.390  -1.032  1.00  0.00           H  
HETATM   18  H6  UNL     1       1.031   1.490  -1.241  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.952   0.947   1.829  1.00  0.00           H  
HETATM   20  H8  UNL     1       3.978   1.752   0.780  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.296  -1.976   1.212  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.123  -2.058   1.405  1.00  0.00           H  
CONECT    1    2   13   14
CONECT    2    3   15   16
CONECT    3    4    4   12
CONECT    4    5   17
CONECT    5    6    6   18
CONECT    6    7   11
CONECT    7    8    9    9   10
CONECT    7   10
CONECT    8   19   20
CONECT   11   12   12   21
CONECT   12   22
END
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SMILES for HMDB0254296 (Mafenide)

NCC1=CC=C(C=C1)S(N)(=O)=O
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INCHI for HMDB0254296 (Mafenide)

InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
SulfabenzamineMeSH
BensulfamideMeSH
4 HomosulfanilamideMeSH
MafylonMeSH
MarfanilMeSH
NapaltanMeSH
Mafenide acetateMeSH
SulfamylonMeSH
MaphenidMeSH
4-HomosulfanilamideMeSH
SulphamylonGenerator
4-HOMOsulphanilamideGenerator
Sanofi winthrop brand OF mafenide acetateMeSH
Acetate, mafenideMeSH
Bertek brand OF mafenide acetateMeSH
4-(Aminomethyl)benzene-1-sulphonamideGenerator
Chemical FormulaC7H10N2O2S
Average Molecular Weight186.232
Monoisotopic Molecular Weight186.046298264
IUPAC Name4-(aminomethyl)benzene-1-sulfonamide
Traditional Nameemilene
CAS Registry NumberNot Available
SMILES
NCC1=CC=C(C=C1)S(N)(=O)=O
InChI Identifier
InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)
InChI KeyTYMRLRRVMHJFTF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonamides
Direct ParentBenzenesulfonamides
Alternative Parents
Substituents
  • Benzenesulfonamide
  • Benzenesulfonyl group
  • Benzylamine
  • Phenylmethylamine
  • Aralkylamine
  • Organosulfonic acid amide
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Aminosulfonyl compound
  • Sulfonyl
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Primary amine
  • Organopnictogen compound
  • Organosulfur compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.37ALOGPS
logP-0.54ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)10.27ChemAxon
pKa (Strongest Basic)9.24ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area86.18 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity46.69 m³·mol⁻¹ChemAxon
Polarizability18.24 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
DeepCCS[M+H]+139.22130932474
DeepCCS[M-H]-135.39330932474
DeepCCS[M-2H]-172.71830932474
DeepCCS[M+Na]+148.25730932474
AllCCS[M+H]+140.632859911
AllCCS[M+H-H2O]+136.432859911
AllCCS[M+NH4]+144.632859911
AllCCS[M+Na]+145.732859911
AllCCS[M-H]-136.332859911
AllCCS[M+Na-2H]-137.432859911
AllCCS[M+HCOO]-138.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
mafenideNCC1=CC=C(C=C1)S(N)(=O)=O3042.4Standard polar33892256
mafenideNCC1=CC=C(C=C1)S(N)(=O)=O1940.1Standard non polar33892256
mafenideNCC1=CC=C(C=C1)S(N)(=O)=O2059.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
mafenide,1TMS,isomer #1C[Si](C)(C)NCC1=CC=C(S(N)(=O)=O)C=C12148.9Semi standard non polar33892256
mafenide,1TMS,isomer #1C[Si](C)(C)NCC1=CC=C(S(N)(=O)=O)C=C11940.2Standard non polar33892256
mafenide,1TMS,isomer #1C[Si](C)(C)NCC1=CC=C(S(N)(=O)=O)C=C13244.0Standard polar33892256
mafenide,1TMS,isomer #2C[Si](C)(C)NS(=O)(=O)C1=CC=C(CN)C=C12083.4Semi standard non polar33892256
mafenide,1TMS,isomer #2C[Si](C)(C)NS(=O)(=O)C1=CC=C(CN)C=C11955.3Standard non polar33892256
mafenide,1TMS,isomer #2C[Si](C)(C)NS(=O)(=O)C1=CC=C(CN)C=C12829.1Standard polar33892256
mafenide,2TMS,isomer #1C[Si](C)(C)NCC1=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C12223.6Semi standard non polar33892256
mafenide,2TMS,isomer #1C[Si](C)(C)NCC1=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C12050.5Standard non polar33892256
mafenide,2TMS,isomer #1C[Si](C)(C)NCC1=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C12500.4Standard polar33892256
mafenide,2TMS,isomer #2C[Si](C)(C)N(CC1=CC=C(S(N)(=O)=O)C=C1)[Si](C)(C)C2258.9Semi standard non polar33892256
mafenide,2TMS,isomer #2C[Si](C)(C)N(CC1=CC=C(S(N)(=O)=O)C=C1)[Si](C)(C)C2168.2Standard non polar33892256
mafenide,2TMS,isomer #2C[Si](C)(C)N(CC1=CC=C(S(N)(=O)=O)C=C1)[Si](C)(C)C3166.1Standard polar33892256
mafenide,2TMS,isomer #3C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(CN)C=C12093.2Semi standard non polar33892256
mafenide,2TMS,isomer #3C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(CN)C=C12147.6Standard non polar33892256
mafenide,2TMS,isomer #3C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(CN)C=C12761.1Standard polar33892256
mafenide,3TMS,isomer #1C[Si](C)(C)NS(=O)(=O)C1=CC=C(CN([Si](C)(C)C)[Si](C)(C)C)C=C12286.8Semi standard non polar33892256
mafenide,3TMS,isomer #1C[Si](C)(C)NS(=O)(=O)C1=CC=C(CN([Si](C)(C)C)[Si](C)(C)C)C=C12278.9Standard non polar33892256
mafenide,3TMS,isomer #1C[Si](C)(C)NS(=O)(=O)C1=CC=C(CN([Si](C)(C)C)[Si](C)(C)C)C=C12432.4Standard polar33892256
mafenide,3TMS,isomer #2C[Si](C)(C)NCC1=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C12179.8Semi standard non polar33892256
mafenide,3TMS,isomer #2C[Si](C)(C)NCC1=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C12240.5Standard non polar33892256
mafenide,3TMS,isomer #2C[Si](C)(C)NCC1=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C12482.2Standard polar33892256
mafenide,4TMS,isomer #1C[Si](C)(C)N(CC1=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C2313.1Semi standard non polar33892256
mafenide,4TMS,isomer #1C[Si](C)(C)N(CC1=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C2481.8Standard non polar33892256
mafenide,4TMS,isomer #1C[Si](C)(C)N(CC1=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C2435.9Standard polar33892256
mafenide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCC1=CC=C(S(N)(=O)=O)C=C12364.7Semi standard non polar33892256
mafenide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCC1=CC=C(S(N)(=O)=O)C=C12193.6Standard non polar33892256
mafenide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCC1=CC=C(S(N)(=O)=O)C=C13332.8Standard polar33892256
mafenide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(CN)C=C12326.9Semi standard non polar33892256
mafenide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(CN)C=C12208.9Standard non polar33892256
mafenide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(CN)C=C12866.4Standard polar33892256
mafenide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCC1=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C12759.5Semi standard non polar33892256
mafenide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCC1=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C12533.6Standard non polar33892256
mafenide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCC1=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C12630.1Standard polar33892256
mafenide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CC1=CC=C(S(N)(=O)=O)C=C1)[Si](C)(C)C(C)(C)C2764.9Semi standard non polar33892256
mafenide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CC1=CC=C(S(N)(=O)=O)C=C1)[Si](C)(C)C(C)(C)C2570.7Standard non polar33892256
mafenide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CC1=CC=C(S(N)(=O)=O)C=C1)[Si](C)(C)C(C)(C)C3173.8Standard polar33892256
mafenide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(CN)C=C12606.2Semi standard non polar33892256
mafenide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(CN)C=C12604.6Standard non polar33892256
mafenide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(CN)C=C12784.5Standard polar33892256
mafenide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C13062.2Semi standard non polar33892256
mafenide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12940.3Standard non polar33892256
mafenide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12660.3Standard polar33892256
mafenide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCC1=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12969.3Semi standard non polar33892256
mafenide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCC1=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12922.4Standard non polar33892256
mafenide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCC1=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12692.8Standard polar33892256
mafenide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CC1=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)C3262.5Semi standard non polar33892256
mafenide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CC1=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)C3329.1Standard non polar33892256
mafenide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CC1=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)C2712.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Mafenide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-7900000000-1cb3357f0e24629ad63b2017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mafenide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mafenide 10V, Positive-QTOFsplash10-000i-0900000000-a6ac6580b4e324e045cd2017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mafenide 20V, Positive-QTOFsplash10-000i-2900000000-bd202464f33fc8e3c7482017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mafenide 40V, Positive-QTOFsplash10-0k96-9500000000-6fe9c056a65a6dcec6f32017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mafenide 10V, Negative-QTOFsplash10-000i-0900000000-59ed1346e60edc97801c2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mafenide 20V, Negative-QTOFsplash10-052r-2900000000-e68fccd6678fbdd347ab2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mafenide 40V, Negative-QTOFsplash10-004i-9100000000-d0b248d886bf4fd54d2e2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mafenide 10V, Positive-QTOFsplash10-000i-0900000000-6eca4c4b095ade57c1132021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mafenide 20V, Positive-QTOFsplash10-0a4i-1900000000-c83f5a059128932614192021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mafenide 40V, Positive-QTOFsplash10-0zi0-9300000000-770b2bb726208f5eee792021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mafenide 10V, Negative-QTOFsplash10-000i-0900000000-e456dbc3f50d3a6eff772021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mafenide 20V, Negative-QTOFsplash10-000i-0900000000-f3019962d9d61d5ad0982021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mafenide 40V, Negative-QTOFsplash10-004i-9000000000-f745c286a84609c7e6ef2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB06795
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC07106
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMafenide
METLIN IDNot Available
PubChem Compound3998
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]