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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:49 UTC

Update Date

2023-02-21 17:18:09 UTC

HMDB ID

HMDB0014404

Secondary Accession Numbers

HMDB14404

Metabolite Identification

Common Name

Sulfanilamide

Description

Sulfanilamide 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

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-Aminobenzene sulfonic acid amide	ChEBI
4-Azanylbenzenesulfonamide	ChEBI
p-Aminobenzenesulfamide	ChEBI
p-Aminobenzenesulfonamide	ChEBI
Para-aminobenzenesulfonamide	ChEBI
Prontosil album	ChEBI
SA	ChEBI
Streptocide	ChEBI
Sulfamine	ChEBI
Sulphanilamide	ChEBI
Streptocid	Kegg
AVC	Kegg
4-Aminobenzene sulfonate amide	Generator
4-Aminobenzene sulphonate amide	Generator
4-Aminobenzene sulphonic acid amide	Generator
4-Azanylbenzenesulphonamide	Generator
p-Aminobenzenesulphamide	Generator
p-Aminobenzenesulphonamide	Generator
Para-aminobenzenesulphonamide	Generator
Sulphamine	Generator
p-Aminobenzenesulfonylamide	HMDB
p-Aminobenzensulfonamide	HMDB
p-Aminophenylsulfonamide	HMDB
p-Anilinesulfonamide	HMDB
p-Sulfamidoaniline	HMDB
p-Sulfamoylaniline	HMDB
PABS	HMDB
Sulfanilimidic acid	HMDB
Sulfonylamide	HMDB
Sulphonamide	HMDB
Sulfanilamide cadmium salt	HMDB
Sulfanilamide hydrochloride	HMDB
Sulfanilamide strontium salt	HMDB
Sulfanilamide zinc salt	HMDB
Sulfanilamide monohydrate	HMDB
Azol polvo	HMDB
Sulfanilamide magnesium salt	HMDB
Sulfanilamide silver salt	HMDB
Sulfanilamide sodium salt	HMDB
4-Aminobenzenesulfonamide	HMDB
Sulfanilamide barium salt	HMDB
Sulfanilamide lithium salt	HMDB
Sulfanilamide sodium	HMDB
4 Aminobenzenesulfonamide	HMDB

Chemical Formula

C₆H₈N₂O₂S

Average Molecular Weight

172.205

Monoisotopic Molecular Weight

172.0306482

IUPAC Name

4-aminobenzene-1-sulfonamide

Traditional Name

sulfanilamide

CAS Registry Number

63-74-1

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 Key

FDDDEECHVMSUSB-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
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 Framework

Aromatic homomonocyclic compounds

External Descriptors

substituted aniline (CHEBI:45373 )
sulfonamide (CHEBI:45373 )
sulfonamide antibiotic (CHEBI:45373 )

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: HMDB0014404)

Source

Exogenous

Exogenous (HMDB: HMDB0014404)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	165.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	10.4 g/L	Not Available
LogP	-0.8	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Baker	141.7	30932474
[M+H]+	Baker	156.067	30932474
[M-H]-	Not Available	141.7	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001927

Predicted Molecular Properties

Property	Value	Source
Water Solubility	10.4 g/L	ALOGPS
logP	-0.16	ALOGPS
logP	-0.25	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	10.99	ChemAxon
pKa (Strongest Basic)	2.27	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	86.18 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	42.92 m³·mol⁻¹	ChemAxon
Polarizability	16.25 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
DarkChem	[M+H]+	136.707	31661259
DarkChem	[M-H]-	135.039	31661259
DeepCCS	[M+H]+	134.432	30932474
DeepCCS	[M-H]-	130.605	30932474
DeepCCS	[M-2H]-	168.229	30932474
DeepCCS	[M+Na]+	143.768	30932474
AllCCS	[M+H]+	138.0	32859911
AllCCS	[M+H-H2O]+	133.6	32859911
AllCCS	[M+NH4]+	142.0	32859911
AllCCS	[M+Na]+	143.2	32859911
AllCCS	[M-H]-	131.2	32859911
AllCCS	[M+Na-2H]-	132.6	32859911
AllCCS	[M+HCOO]-	134.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sulfanilamide	NC1=CC=C(C=C1)S(N)(=O)=O	3248.6	Standard polar	33892256
Sulfanilamide	NC1=CC=C(C=C1)S(N)(=O)=O	1877.9	Standard non polar	33892256
Sulfanilamide	NC1=CC=C(C=C1)S(N)(=O)=O	2039.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sulfanilamide,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(S(N)(=O)=O)C=C1	2134.4	Semi standard non polar	33892256
Sulfanilamide,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(S(N)(=O)=O)C=C1	1958.0	Standard non polar	33892256
Sulfanilamide,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(S(N)(=O)=O)C=C1	3148.4	Standard polar	33892256
Sulfanilamide,1TMS,isomer #2	C[Si](C)(C)NS(=O)(=O)C1=CC=C(N)C=C1	2103.1	Semi standard non polar	33892256
Sulfanilamide,1TMS,isomer #2	C[Si](C)(C)NS(=O)(=O)C1=CC=C(N)C=C1	1845.0	Standard non polar	33892256
Sulfanilamide,1TMS,isomer #2	C[Si](C)(C)NS(=O)(=O)C1=CC=C(N)C=C1	2851.7	Standard polar	33892256
Sulfanilamide,2TMS,isomer #1	C[Si](C)(C)NC1=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C1	2267.6	Semi standard non polar	33892256
Sulfanilamide,2TMS,isomer #1	C[Si](C)(C)NC1=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C1	2022.3	Standard non polar	33892256
Sulfanilamide,2TMS,isomer #1	C[Si](C)(C)NC1=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C1	2403.6	Standard polar	33892256
Sulfanilamide,2TMS,isomer #2	C[Si](C)(C)N(C1=CC=C(S(N)(=O)=O)C=C1)[Si](C)(C)C	2145.4	Semi standard non polar	33892256
Sulfanilamide,2TMS,isomer #2	C[Si](C)(C)N(C1=CC=C(S(N)(=O)=O)C=C1)[Si](C)(C)C	2126.1	Standard non polar	33892256
Sulfanilamide,2TMS,isomer #2	C[Si](C)(C)N(C1=CC=C(S(N)(=O)=O)C=C1)[Si](C)(C)C	3037.3	Standard polar	33892256
Sulfanilamide,2TMS,isomer #3	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N)C=C1	2111.8	Semi standard non polar	33892256
Sulfanilamide,2TMS,isomer #3	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N)C=C1	2013.9	Standard non polar	33892256
Sulfanilamide,2TMS,isomer #3	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N)C=C1	2792.7	Standard polar	33892256
Sulfanilamide,3TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2125.6	Semi standard non polar	33892256
Sulfanilamide,3TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2178.9	Standard non polar	33892256
Sulfanilamide,3TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2299.3	Standard polar	33892256
Sulfanilamide,3TMS,isomer #2	C[Si](C)(C)NC1=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2173.2	Semi standard non polar	33892256
Sulfanilamide,3TMS,isomer #2	C[Si](C)(C)NC1=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2180.8	Standard non polar	33892256
Sulfanilamide,3TMS,isomer #2	C[Si](C)(C)NC1=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2379.8	Standard polar	33892256
Sulfanilamide,4TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	2166.0	Semi standard non polar	33892256
Sulfanilamide,4TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	2337.6	Standard non polar	33892256
Sulfanilamide,4TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	2312.3	Standard polar	33892256
Sulfanilamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(S(N)(=O)=O)C=C1	2366.8	Semi standard non polar	33892256
Sulfanilamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(S(N)(=O)=O)C=C1	2204.5	Standard non polar	33892256
Sulfanilamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(S(N)(=O)=O)C=C1	3230.9	Standard polar	33892256
Sulfanilamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(N)C=C1	2306.6	Semi standard non polar	33892256
Sulfanilamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(N)C=C1	2092.0	Standard non polar	33892256
Sulfanilamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(N)C=C1	2887.8	Standard polar	33892256
Sulfanilamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C1	2777.1	Semi standard non polar	33892256
Sulfanilamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C1	2506.7	Standard non polar	33892256
Sulfanilamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C1	2533.9	Standard polar	33892256
Sulfanilamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C(S(N)(=O)=O)C=C1)[Si](C)(C)C(C)(C)C	2641.6	Semi standard non polar	33892256
Sulfanilamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C(S(N)(=O)=O)C=C1)[Si](C)(C)C(C)(C)C	2579.5	Standard non polar	33892256
Sulfanilamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C(S(N)(=O)=O)C=C1)[Si](C)(C)C(C)(C)C	3024.5	Standard polar	33892256
Sulfanilamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N)C=C1	2561.4	Semi standard non polar	33892256
Sulfanilamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N)C=C1	2482.9	Standard non polar	33892256
Sulfanilamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N)C=C1	2788.3	Standard polar	33892256
Sulfanilamide,3TBDMS,isomer #1	CC(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=C1	2913.5	Semi standard non polar	33892256
Sulfanilamide,3TBDMS,isomer #1	CC(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=C1	2907.5	Standard non polar	33892256
Sulfanilamide,3TBDMS,isomer #1	CC(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=C1	2538.1	Standard polar	33892256
Sulfanilamide,3TBDMS,isomer #2	CC(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=C1	2990.5	Semi standard non polar	33892256
Sulfanilamide,3TBDMS,isomer #2	CC(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=C1	2892.5	Standard non polar	33892256
Sulfanilamide,3TBDMS,isomer #2	CC(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=C1	2620.1	Standard polar	33892256
Sulfanilamide,4TBDMS,isomer #1	CC(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)C	3126.3	Semi standard non polar	33892256
Sulfanilamide,4TBDMS,isomer #1	CC(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)C	3311.1	Standard non polar	33892256
Sulfanilamide,4TBDMS,isomer #1	CC(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)C	2609.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Sulfanilamide EI-B (Non-derivatized)	splash10-0avl-9800000000-517ec40f53253fdb0135	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Sulfanilamide EI-B (Non-derivatized)	splash10-0avl-9800000000-517ec40f53253fdb0135	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfanilamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-05c6-9500000000-b4fc349159a78c29204b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfanilamide 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 - Sulfanilamide LC-ESI-QTOF , positive-QTOF	splash10-05fr-0900000000-50278150b601ad9e8f07	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfanilamide LC-ESI-QQ , positive-QTOF	splash10-05fr-0900000000-43cb75637a921937a7a5	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfanilamide LC-ESI-QQ , positive-QTOF	splash10-0uk9-5900000000-50aaf376888d903aa161	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfanilamide LC-ESI-QQ , positive-QTOF	splash10-0h93-9400000000-cf00412f8d6022da5a4e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfanilamide LC-ESI-QQ , positive-QTOF	splash10-02h9-9100000000-d798abed368c30f832c4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfanilamide LC-ESI-QQ , positive-QTOF	splash10-00lr-9000000000-5cd62daf8fa463f7b17c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfanilamide 60V, Negative-QTOF	splash10-004i-9200000000-4ef459baf708374fc2d8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfanilamide 60V, Positive-QTOF	splash10-0006-9500000000-7ae6f1d0e8f165c2d844	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfanilamide 45V, Positive-QTOF	splash10-00dl-5900000000-3c4abfe68dfb00591f77	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfanilamide 75V, Negative-QTOF	splash10-004i-9000000000-2fb9530afdc486706a7a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfanilamide 45V, Negative-QTOF	splash10-00fr-6900000000-32edaedbd96c87cd7c2c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfanilamide 15V, Positive-QTOF	splash10-00di-1900000000-94967bc9f37175e63f3a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfanilamide 30V, Positive-QTOF	splash10-00di-1900000000-8648d1f22eea66464f5f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfanilamide 30V, Negative-QTOF	splash10-00di-0900000000-25a8c2300e0eec89731e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfanilamide 90V, Negative-QTOF	splash10-01t9-9000000000-c1aaeae0ee3d2cf5856f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfanilamide 90V, Positive-QTOF	splash10-00kf-9100000000-70d75d857809910b0d74	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfanilamide 75V, Positive-QTOF	splash10-0006-9200000000-d5c185d9f678c2363a77	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfanilamide 120V, Positive-QTOF	splash10-016u-9000000000-6a84e16e85428febde6d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfanilamide 150V, Positive-QTOF	splash10-016r-9000000000-d9ad76c4258110f4d683	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfanilamide 10V, Positive-QTOF	splash10-00di-0900000000-35e0f674b075951ffbd3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfanilamide 20V, Positive-QTOF	splash10-00di-1900000000-e034dc2633255b5189e3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfanilamide 40V, Positive-QTOF	splash10-016r-9100000000-429f5368f3041a82ca5d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfanilamide 10V, Negative-QTOF	splash10-00di-0900000000-9790929fd4527de66731	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfanilamide 20V, Negative-QTOF	splash10-00di-2900000000-57504c1880586c76aa3f	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfanilamide 40V, Negative-QTOF	splash10-004i-9200000000-9ce799cd3421de1a0eae	2016-08-04	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	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 DB00259	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00259	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00259

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5142

KEGG Compound ID

C07458

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sulfanilamide

METLIN ID

Not Available

PubChem Compound

5333

PDB ID

SAN

ChEBI ID

45373

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

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

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

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

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

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

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 Sulfanilamide (HMDB0014404)

MOL for HMDB0014404 (Sulfanilamide)

3D MOL for HMDB0014404 (Sulfanilamide)

3D SDF for HMDB0014404 (Sulfanilamide)

3D-SDF for HMDB0014404 (Sulfanilamide)

PDB for HMDB0014404 (Sulfanilamide)

3D PDB for HMDB0014404 (Sulfanilamide)

SMILES for HMDB0014404 (Sulfanilamide)

INCHI for HMDB0014404 (Sulfanilamide)

Structure for HMDB0014404 (Sulfanilamide)

3D Structure for HMDB0014404 (Sulfanilamide)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra

Enzymes

References

References

References

References

References