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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:31:36 UTC

Update Date

2022-11-23 22:29:16 UTC

HMDB ID

HMDB0254296

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Mafenide

Description

Mafenide, 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

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

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Sulfabenzamine	MeSH
Bensulfamide	MeSH
4 Homosulfanilamide	MeSH
Mafylon	MeSH
Marfanil	MeSH
Napaltan	MeSH
Mafenide acetate	MeSH
Sulfamylon	MeSH
Maphenid	MeSH
4-Homosulfanilamide	MeSH
Sulphamylon	Generator
4-HOMOsulphanilamide	Generator
Sanofi winthrop brand OF mafenide acetate	MeSH
Acetate, mafenide	MeSH
Bertek brand OF mafenide acetate	MeSH
4-(Aminomethyl)benzene-1-sulphonamide	Generator

Chemical Formula

C₇H₁₀N₂O₂S

Average Molecular Weight

186.232

Monoisotopic Molecular Weight

186.046298264

IUPAC Name

4-(aminomethyl)benzene-1-sulfonamide

Traditional Name

emilene

CAS Registry Number

Not 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 Key

TYMRLRRVMHJFTF-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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

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 Framework

Aromatic homomonocyclic compounds

External Descriptors

aromatic amine (CHEBI:6633 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.37	ALOGPS
logP	-0.54	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	10.27	ChemAxon
pKa (Strongest Basic)	9.24	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	86.18 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	46.69 m³·mol⁻¹	ChemAxon
Polarizability	18.24 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	139.221	30932474
DeepCCS	[M-H]-	135.393	30932474
DeepCCS	[M-2H]-	172.718	30932474
DeepCCS	[M+Na]+	148.257	30932474
AllCCS	[M+H]+	140.6	32859911
AllCCS	[M+H-H2O]+	136.4	32859911
AllCCS	[M+NH4]+	144.6	32859911
AllCCS	[M+Na]+	145.7	32859911
AllCCS	[M-H]-	136.3	32859911
AllCCS	[M+Na-2H]-	137.4	32859911
AllCCS	[M+HCOO]-	138.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
mafenide	NCC1=CC=C(C=C1)S(N)(=O)=O	3042.4	Standard polar	33892256
mafenide	NCC1=CC=C(C=C1)S(N)(=O)=O	1940.1	Standard non polar	33892256
mafenide	NCC1=CC=C(C=C1)S(N)(=O)=O	2059.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
mafenide,1TMS,isomer #1	C[Si](C)(C)NCC1=CC=C(S(N)(=O)=O)C=C1	2148.9	Semi standard non polar	33892256
mafenide,1TMS,isomer #1	C[Si](C)(C)NCC1=CC=C(S(N)(=O)=O)C=C1	1940.2	Standard non polar	33892256
mafenide,1TMS,isomer #1	C[Si](C)(C)NCC1=CC=C(S(N)(=O)=O)C=C1	3244.0	Standard polar	33892256
mafenide,1TMS,isomer #2	C[Si](C)(C)NS(=O)(=O)C1=CC=C(CN)C=C1	2083.4	Semi standard non polar	33892256
mafenide,1TMS,isomer #2	C[Si](C)(C)NS(=O)(=O)C1=CC=C(CN)C=C1	1955.3	Standard non polar	33892256
mafenide,1TMS,isomer #2	C[Si](C)(C)NS(=O)(=O)C1=CC=C(CN)C=C1	2829.1	Standard polar	33892256
mafenide,2TMS,isomer #1	C[Si](C)(C)NCC1=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C1	2223.6	Semi standard non polar	33892256
mafenide,2TMS,isomer #1	C[Si](C)(C)NCC1=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C1	2050.5	Standard non polar	33892256
mafenide,2TMS,isomer #1	C[Si](C)(C)NCC1=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C1	2500.4	Standard polar	33892256
mafenide,2TMS,isomer #2	C[Si](C)(C)N(CC1=CC=C(S(N)(=O)=O)C=C1)[Si](C)(C)C	2258.9	Semi standard non polar	33892256
mafenide,2TMS,isomer #2	C[Si](C)(C)N(CC1=CC=C(S(N)(=O)=O)C=C1)[Si](C)(C)C	2168.2	Standard non polar	33892256
mafenide,2TMS,isomer #2	C[Si](C)(C)N(CC1=CC=C(S(N)(=O)=O)C=C1)[Si](C)(C)C	3166.1	Standard polar	33892256
mafenide,2TMS,isomer #3	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(CN)C=C1	2093.2	Semi standard non polar	33892256
mafenide,2TMS,isomer #3	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(CN)C=C1	2147.6	Standard non polar	33892256
mafenide,2TMS,isomer #3	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(CN)C=C1	2761.1	Standard polar	33892256
mafenide,3TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC=C(CN([Si](C)(C)C)[Si](C)(C)C)C=C1	2286.8	Semi standard non polar	33892256
mafenide,3TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC=C(CN([Si](C)(C)C)[Si](C)(C)C)C=C1	2278.9	Standard non polar	33892256
mafenide,3TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC=C(CN([Si](C)(C)C)[Si](C)(C)C)C=C1	2432.4	Standard polar	33892256
mafenide,3TMS,isomer #2	C[Si](C)(C)NCC1=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2179.8	Semi standard non polar	33892256
mafenide,3TMS,isomer #2	C[Si](C)(C)NCC1=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2240.5	Standard non polar	33892256
mafenide,3TMS,isomer #2	C[Si](C)(C)NCC1=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2482.2	Standard polar	33892256
mafenide,4TMS,isomer #1	C[Si](C)(C)N(CC1=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	2313.1	Semi standard non polar	33892256
mafenide,4TMS,isomer #1	C[Si](C)(C)N(CC1=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	2481.8	Standard non polar	33892256
mafenide,4TMS,isomer #1	C[Si](C)(C)N(CC1=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	2435.9	Standard polar	33892256
mafenide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC1=CC=C(S(N)(=O)=O)C=C1	2364.7	Semi standard non polar	33892256
mafenide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC1=CC=C(S(N)(=O)=O)C=C1	2193.6	Standard non polar	33892256
mafenide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC1=CC=C(S(N)(=O)=O)C=C1	3332.8	Standard polar	33892256
mafenide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(CN)C=C1	2326.9	Semi standard non polar	33892256
mafenide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(CN)C=C1	2208.9	Standard non polar	33892256
mafenide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(CN)C=C1	2866.4	Standard polar	33892256
mafenide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC1=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C1	2759.5	Semi standard non polar	33892256
mafenide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC1=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C1	2533.6	Standard non polar	33892256
mafenide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC1=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C1	2630.1	Standard polar	33892256
mafenide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC1=CC=C(S(N)(=O)=O)C=C1)[Si](C)(C)C(C)(C)C	2764.9	Semi standard non polar	33892256
mafenide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC1=CC=C(S(N)(=O)=O)C=C1)[Si](C)(C)C(C)(C)C	2570.7	Standard non polar	33892256
mafenide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC1=CC=C(S(N)(=O)=O)C=C1)[Si](C)(C)C(C)(C)C	3173.8	Standard polar	33892256
mafenide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(CN)C=C1	2606.2	Semi standard non polar	33892256
mafenide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(CN)C=C1	2604.6	Standard non polar	33892256
mafenide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(CN)C=C1	2784.5	Standard polar	33892256
mafenide,3TBDMS,isomer #1	CC(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=C1	3062.2	Semi standard non polar	33892256
mafenide,3TBDMS,isomer #1	CC(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=C1	2940.3	Standard non polar	33892256
mafenide,3TBDMS,isomer #1	CC(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=C1	2660.3	Standard polar	33892256
mafenide,3TBDMS,isomer #2	CC(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=C1	2969.3	Semi standard non polar	33892256
mafenide,3TBDMS,isomer #2	CC(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=C1	2922.4	Standard non polar	33892256
mafenide,3TBDMS,isomer #2	CC(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=C1	2692.8	Standard polar	33892256
mafenide,4TBDMS,isomer #1	CC(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)C	3262.5	Semi standard non polar	33892256
mafenide,4TBDMS,isomer #1	CC(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)C	3329.1	Standard non polar	33892256
mafenide,4TBDMS,isomer #1	CC(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)C	2712.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mafenide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-7900000000-1cb3357f0e24629ad63b	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mafenide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mafenide 10V, Positive-QTOF	splash10-000i-0900000000-a6ac6580b4e324e045cd	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mafenide 20V, Positive-QTOF	splash10-000i-2900000000-bd202464f33fc8e3c748	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mafenide 40V, Positive-QTOF	splash10-0k96-9500000000-6fe9c056a65a6dcec6f3	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mafenide 10V, Negative-QTOF	splash10-000i-0900000000-59ed1346e60edc97801c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mafenide 20V, Negative-QTOF	splash10-052r-2900000000-e68fccd6678fbdd347ab	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mafenide 40V, Negative-QTOF	splash10-004i-9100000000-d0b248d886bf4fd54d2e	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mafenide 10V, Positive-QTOF	splash10-000i-0900000000-6eca4c4b095ade57c113	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mafenide 20V, Positive-QTOF	splash10-0a4i-1900000000-c83f5a05912893261419	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mafenide 40V, Positive-QTOF	splash10-0zi0-9300000000-770b2bb726208f5eee79	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mafenide 10V, Negative-QTOF	splash10-000i-0900000000-e456dbc3f50d3a6eff77	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mafenide 20V, Negative-QTOF	splash10-000i-0900000000-f3019962d9d61d5ad098	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mafenide 40V, Negative-QTOF	splash10-004i-9000000000-f745c286a84609c7e6ef	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB06795

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C07106

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Mafenide

METLIN ID

Not Available

PubChem Compound

3998

PDB ID

Not Available

ChEBI ID

Not Available

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

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 ]

Showing metabocard for Mafenide (HMDB0254296)

MOL for HMDB0254296 (Mafenide)

3D MOL for HMDB0254296 (Mafenide)

3D SDF for HMDB0254296 (Mafenide)

3D-SDF for HMDB0254296 (Mafenide)

PDB for HMDB0254296 (Mafenide)

3D PDB for HMDB0254296 (Mafenide)

SMILES for HMDB0254296 (Mafenide)

INCHI for HMDB0254296 (Mafenide)

Structure for HMDB0254296 (Mafenide)

3D Structure for HMDB0254296 (Mafenide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra