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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:21:18 UTC

Update Date

2021-09-26 22:55:21 UTC

HMDB ID

HMDB0246327

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Acetamidobenzenesulfonamide

Description

4-Acetamidobenzenesulfonamide, also known as isopto cetamide or sulfacetamide sodium, 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. Based on a literature review very few articles have been published on 4-Acetamidobenzenesulfonamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-acetamidobenzenesulfonamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Acetamidobenzenesulfonamide 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


  Mrv1572004221604102D          

 14 14  0  0  0  0            999 V2000
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  7  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  4  0  0  0
 11  6  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246327

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N2O3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11)(H2,9,12,13)

> <INCHI_KEY>
PKOFBDHYTMYVGJ-UHFFFAOYSA-N

> <FORMULA>
C8H10N2O3S

> <MOLECULAR_WEIGHT>
214.24

> <EXACT_MASS>
214.041213364

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
20.592131944443118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-sulfamoylphenyl)ethanimidic acid

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
0.5444436233333332

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.653603199184982

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.840073695228014

> <JCHEM_PKA_STRONGEST_BASIC>
0.5812264486994443

> <JCHEM_POLAR_SURFACE_AREA>
92.75

> <JCHEM_REFRACTIVITY>
53.834

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-sulfamoylphenyl)ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.334   5.390   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.874   3.850   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -0.206   3.850   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
CONECT    1    6                                                            
CONECT    2    4    7                                                       
CONECT    3    5    7                                                       
CONECT    4    2    8                                                       
CONECT    5    3    8                                                       
CONECT    6    1   10   11                                                  
CONECT    7    2    3   10                                                  
CONECT    8    4    5   14                                                  
CONECT    9   14                                                            
CONECT   10    6    7                                                       
CONECT   11    6                                                            
CONECT   12   14                                                            
CONECT   13   14                                                            
CONECT   14    8    9   12   13                                             
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Acetamidobenzenesulphonamide	Generator
Coliriocilina sulfacetam	HMDB
Acetylsulfanilamide	HMDB
Acetopt	HMDB
Sulf-10	HMDB
Colircusi sulfacetamida	HMDB
AK-sulf	HMDB
Sulfacetamide, monosodium salt, anhydrous	HMDB
Isopto cetamide	HMDB
Belph-10	HMDB
Sulfacetam, coliriocilina	HMDB
Antébor	HMDB
Sodium sulamyd	HMDB
Sulfair	HMDB
Sulfacetamide sodium	HMDB
Sulfacetamida, colircusi	HMDB
Sulfacetamide	HMDB
Belph 10	HMDB
Sulf 10	HMDB
AK sulf	HMDB
Albucid	HMDB
Ceta sulfa	HMDB
Sulfacetamide monosodium salt	HMDB
Sulfacil	HMDB
Cetamide	HMDB
Sulfacyl	HMDB
Bleph	HMDB
Sulphacetamide	HMDB
Sulamyd, sodium	HMDB
N4-Acetyl metabolite	HMDB
N-(4-Sulphamoylphenyl)acetamide	HMDB
Monosodium salt, sulfacetamide	HMDB
Sodium, sulfacetamide	HMDB

Chemical Formula

C₈H₁₀N₂O₃S

Average Molecular Weight

214.24

Monoisotopic Molecular Weight

214.041213364

IUPAC Name

N-(4-sulfamoylphenyl)ethanimidic acid

Traditional Name

N-(4-sulfamoylphenyl)ethanimidic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C8H10N2O3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11)(H2,9,12,13)

InChI Key

PKOFBDHYTMYVGJ-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

Acetanilide
Benzenesulfonamide
N-acetylarylamine
Benzenesulfonyl group
Anilide
N-arylamide
Organosulfonic acid amide
Acetamide
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Organic nitrogen compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	0.18	ALOGPS
logP	0.54	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	4.84	ChemAxon
pKa (Strongest Basic)	0.58	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	92.75 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	53.83 m³·mol⁻¹	ChemAxon
Polarizability	20.59 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	142.321	30932474
DeepCCS	[M-H]-	139.963	30932474
DeepCCS	[M-2H]-	175.161	30932474
DeepCCS	[M+Na]+	150.407	30932474
AllCCS	[M+H]+	147.3	32859911
AllCCS	[M+H-H2O]+	143.5	32859911
AllCCS	[M+NH4]+	150.9	32859911
AllCCS	[M+Na]+	151.9	32859911
AllCCS	[M-H]-	142.6	32859911
AllCCS	[M+Na-2H]-	143.4	32859911
AllCCS	[M+HCOO]-	144.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.7112 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.12 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	909.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	272.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	78.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	170.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	46.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	229.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	294.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	420.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	609.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	153.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	773.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	171.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	208.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	456.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	286.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	227.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Acetamidobenzenesulfonamide	CC(O)=NC1=CC=C(C=C1)S(N)(=O)=O	3365.2	Standard polar	33892256
4-Acetamidobenzenesulfonamide	CC(O)=NC1=CC=C(C=C1)S(N)(=O)=O	2261.4	Standard non polar	33892256
4-Acetamidobenzenesulfonamide	CC(O)=NC1=CC=C(C=C1)S(N)(=O)=O	2259.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Acetamidobenzenesulfonamide,2TMS,isomer #1	CC(=NC1=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C1)O[Si](C)(C)C	2153.2	Semi standard non polar	33892256
4-Acetamidobenzenesulfonamide,2TMS,isomer #1	CC(=NC1=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C1)O[Si](C)(C)C	2189.5	Standard non polar	33892256
4-Acetamidobenzenesulfonamide,2TMS,isomer #1	CC(=NC1=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C1)O[Si](C)(C)C	2769.3	Standard polar	33892256
4-Acetamidobenzenesulfonamide,2TMS,isomer #2	CC(O)=NC1=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2314.7	Semi standard non polar	33892256
4-Acetamidobenzenesulfonamide,2TMS,isomer #2	CC(O)=NC1=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2246.4	Standard non polar	33892256
4-Acetamidobenzenesulfonamide,2TMS,isomer #2	CC(O)=NC1=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3000.8	Standard polar	33892256
4-Acetamidobenzenesulfonamide,3TMS,isomer #1	CC(=NC1=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1)O[Si](C)(C)C	2151.5	Semi standard non polar	33892256
4-Acetamidobenzenesulfonamide,3TMS,isomer #1	CC(=NC1=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1)O[Si](C)(C)C	2342.4	Standard non polar	33892256
4-Acetamidobenzenesulfonamide,3TMS,isomer #1	CC(=NC1=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1)O[Si](C)(C)C	2710.6	Standard polar	33892256
4-Acetamidobenzenesulfonamide,2TBDMS,isomer #1	CC(=NC1=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	2690.8	Semi standard non polar	33892256
4-Acetamidobenzenesulfonamide,2TBDMS,isomer #1	CC(=NC1=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	2688.8	Standard non polar	33892256
4-Acetamidobenzenesulfonamide,2TBDMS,isomer #1	CC(=NC1=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	2836.3	Standard polar	33892256
4-Acetamidobenzenesulfonamide,2TBDMS,isomer #2	CC(O)=NC1=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2748.1	Semi standard non polar	33892256
4-Acetamidobenzenesulfonamide,2TBDMS,isomer #2	CC(O)=NC1=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2722.2	Standard non polar	33892256
4-Acetamidobenzenesulfonamide,2TBDMS,isomer #2	CC(O)=NC1=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3001.3	Standard polar	33892256
4-Acetamidobenzenesulfonamide,3TBDMS,isomer #1	CC(=NC1=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	2935.1	Semi standard non polar	33892256
4-Acetamidobenzenesulfonamide,3TBDMS,isomer #1	CC(=NC1=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	3041.5	Standard non polar	33892256
4-Acetamidobenzenesulfonamide,3TBDMS,isomer #1	CC(=NC1=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	2863.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Acetamidobenzenesulfonamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-4900000000-d97239b87bd65669eda5	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Acetamidobenzenesulfonamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Acetamidobenzenesulfonamide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Acetamidobenzenesulfonamide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Acetamidobenzenesulfonamide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Acetamidobenzenesulfonamide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Acetamidobenzenesulfonamide 45V, Negative-QTOF	splash10-01u0-6920000000-29a10a3e4a2467f50c1b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Acetamidobenzenesulfonamide 60V, Negative-QTOF	splash10-004l-9500000000-7784dc38695cd0ae455d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Acetamidobenzenesulfonamide 90V, Negative-QTOF	splash10-002f-9100000000-0313e8ee35cd2f25ff94	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Acetamidobenzenesulfonamide 30V, Negative-QTOF	splash10-03di-2490000000-75366e1eb50fcb14e56f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Acetamidobenzenesulfonamide 15V, Negative-QTOF	splash10-03di-0190000000-baa3a64a667ede517048	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Acetamidobenzenesulfonamide 75V, Negative-QTOF	splash10-002f-9200000000-d40abf9e468f4a2e14b9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Acetamidobenzenesulfonamide 75V, Positive-QTOF	splash10-0006-9000000000-a579b3e6c8080c45b781	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Acetamidobenzenesulfonamide 90V, Positive-QTOF	splash10-0006-9000000000-04d15fd048545cb6bb11	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Acetamidobenzenesulfonamide 30V, Positive-QTOF	splash10-000b-1900000000-ce2110c8b9283cda7d9c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Acetamidobenzenesulfonamide 15V, Positive-QTOF	splash10-00kb-0930000000-26ba340335cd277a6ef7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Acetamidobenzenesulfonamide 45V, Positive-QTOF	splash10-0006-9800000000-37cbf7f2133e87b25c9f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Acetamidobenzenesulfonamide 60V, Positive-QTOF	splash10-0006-9100000000-b969c03f11d11e01ab60	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetamidobenzenesulfonamide 10V, Positive-QTOF	splash10-014i-0390000000-cdc15695bbf37f0cb475	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetamidobenzenesulfonamide 20V, Positive-QTOF	splash10-01b9-0950000000-13a4f6f7d0fdaa73333c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetamidobenzenesulfonamide 40V, Positive-QTOF	splash10-01b9-2900000000-530b710e8e2c5c876d3a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetamidobenzenesulfonamide 10V, Negative-QTOF	splash10-03di-0390000000-3c3e45c7268c3eaedddd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetamidobenzenesulfonamide 20V, Negative-QTOF	splash10-0229-0930000000-7cf71d9e4555e427f55c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetamidobenzenesulfonamide 40V, Negative-QTOF	splash10-004i-7900000000-d28bbc4c17f3bf48a70c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetamidobenzenesulfonamide 10V, Positive-QTOF	splash10-014i-0090000000-c1adb7e216c72f6928ad	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetamidobenzenesulfonamide 20V, Positive-QTOF	splash10-014i-0590000000-7b17d5c5fd4516e49c3e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetamidobenzenesulfonamide 40V, Positive-QTOF	splash10-0j6r-9200000000-c9c065058c36d0f10c11	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetamidobenzenesulfonamide 10V, Negative-QTOF	splash10-03di-0190000000-2cc974fa2c8b06051dc1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetamidobenzenesulfonamide 20V, Negative-QTOF	splash10-00di-0910000000-ab4e47e88ec52095d8aa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetamidobenzenesulfonamide 40V, Negative-QTOF	splash10-00or-9700000000-32faef85e4f0249d2192	2021-10-12	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8169

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

8482

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 4-Acetamidobenzenesulfonamide (HMDB0246327)

MOL for HMDB0246327 (4-Acetamidobenzenesulfonamide)

3D MOL for HMDB0246327 (4-Acetamidobenzenesulfonamide)

3D SDF for HMDB0246327 (4-Acetamidobenzenesulfonamide)

3D-SDF for HMDB0246327 (4-Acetamidobenzenesulfonamide)

PDB for HMDB0246327 (4-Acetamidobenzenesulfonamide)

3D PDB for HMDB0246327 (4-Acetamidobenzenesulfonamide)

SMILES for HMDB0246327 (4-Acetamidobenzenesulfonamide)

INCHI for HMDB0246327 (4-Acetamidobenzenesulfonamide)

Structure for HMDB0246327 (4-Acetamidobenzenesulfonamide)

3D Structure for HMDB0246327 (4-Acetamidobenzenesulfonamide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra