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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:44:08 UTC

Update Date

2021-09-26 22:55:59 UTC

HMDB ID

HMDB0246719

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-(3-Hydroxybenzoyl)-2-thiophenesulfonamide

Description

5-(3-Hydroxybenzoyl)-2-thiophenesulfonamide, also known as 5-HBTS, belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group. Based on a literature review a small amount of articles have been published on 5-(3-Hydroxybenzoyl)-2-thiophenesulfonamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-(3-hydroxybenzoyl)-2-thiophenesulfonamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-(3-Hydroxybenzoyl)-2-thiophenesulfonamide 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


  Mrv1652309112101442D          

 18 19  0  0  0  0            999 V2000
    0.1067    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    2.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    0.6910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -0.7611    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4191   -1.4285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6016   -0.2762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2667   -1.2460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246719

> <DATABASE_NAME>
hmdb

> <SMILES>
NS(=O)(=O)C1=CC=C(S1)C(=O)C1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H9NO4S2/c12-18(15,16)10-5-4-9(17-10)11(14)7-2-1-3-8(13)6-7/h1-6,13H,(H2,12,15,16)

> <INCHI_KEY>
PTDJNLYHCHJVGJ-UHFFFAOYSA-N

> <FORMULA>
C11H9NO4S2

> <MOLECULAR_WEIGHT>
283.32

> <EXACT_MASS>
282.997300122

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
26.829402020034166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(3-hydroxybenzoyl)thiophene-2-sulfonamide

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.813941646

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.016778768600181

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.357515373281364

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9966797601753195

> <JCHEM_POLAR_SURFACE_AREA>
97.46

> <JCHEM_REFRACTIVITY>
66.8221

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(3-hydroxybenzoyl)thiophene-2-sulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.199   4.505   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.134   3.735   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.468   4.505   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.468   6.045   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.134   6.815   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.199   6.045   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.134   8.355   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.802   3.735   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.136   4.505   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.802   2.195   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.556   1.290   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.032  -0.175   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.572  -0.175   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0      -5.048   1.290   0.000  0.00  0.00           S+0
HETATM   15  S   UNK     0      -5.477  -1.421   0.000  0.00  0.00           S+0
HETATM   16  O   UNK     0      -6.382  -2.667   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -6.723  -0.516   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      -4.231  -2.326   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5                                                            
CONECT    8    3    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13   10                                                       
CONECT   15   13   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0246719
HETATM    1  N1  UNL     1       5.333  -0.108   1.251  1.00  0.00           N  
HETATM    2  S1  UNL     1       4.456  -0.660  -0.104  1.00  0.00           S  
HETATM    3  O1  UNL     1       5.191  -0.398  -1.359  1.00  0.00           O  
HETATM    4  O2  UNL     1       4.257  -2.158   0.016  1.00  0.00           O  
HETATM    5  C1  UNL     1       2.866   0.108  -0.232  1.00  0.00           C  
HETATM    6  C2  UNL     1       2.403   0.918  -1.228  1.00  0.00           C  
HETATM    7  C3  UNL     1       1.141   1.398  -1.092  1.00  0.00           C  
HETATM    8  C4  UNL     1       0.454   1.024   0.032  1.00  0.00           C  
HETATM    9  C5  UNL     1      -0.929   1.417   0.388  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.194   2.581   0.726  1.00  0.00           O  
HETATM   11  C6  UNL     1      -1.953   0.386   0.320  1.00  0.00           C  
HETATM   12  C7  UNL     1      -1.590  -0.962   0.292  1.00  0.00           C  
HETATM   13  C8  UNL     1      -2.514  -1.956   0.205  1.00  0.00           C  
HETATM   14  C9  UNL     1      -3.858  -1.692   0.139  1.00  0.00           C  
HETATM   15  C10 UNL     1      -4.243  -0.364   0.165  1.00  0.00           C  
HETATM   16  O4  UNL     1      -5.610  -0.114   0.097  1.00  0.00           O  
HETATM   17  C11 UNL     1      -3.304   0.652   0.255  1.00  0.00           C  
HETATM   18  S2  UNL     1       1.564   0.027   0.859  1.00  0.00           S  
HETATM   19  H1  UNL     1       5.891   0.760   0.982  1.00  0.00           H  
HETATM   20  H2  UNL     1       4.730   0.163   2.044  1.00  0.00           H  
HETATM   21  H3  UNL     1       3.077   1.140  -2.091  1.00  0.00           H  
HETATM   22  H4  UNL     1       0.674   2.069  -1.856  1.00  0.00           H  
HETATM   23  H5  UNL     1      -0.537  -1.227   0.341  1.00  0.00           H  
HETATM   24  H6  UNL     1      -2.144  -2.992   0.186  1.00  0.00           H  
HETATM   25  H7  UNL     1      -4.567  -2.517   0.070  1.00  0.00           H  
HETATM   26  H8  UNL     1      -5.970   0.833   0.113  1.00  0.00           H  
HETATM   27  H9  UNL     1      -3.625   1.673   0.269  1.00  0.00           H  
CONECT    1    2   19   20
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6    6   18
CONECT    6    7   21
CONECT    7    8    8   22
CONECT    8    9   18
CONECT    9   10   10   11
CONECT   11   12   12   17
CONECT   12   13   23
CONECT   13   14   14   24
CONECT   14   15   25
CONECT   15   16   17   17
CONECT   16   26
CONECT   17   27
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-(3-Hydroxybenzoyl)-2-thiophenesulphonamide	Generator
5-(3-Hydroxybenzoyl)thiophene-2-sulfonamide	HMDB
5-HBTS	HMDB
5-HTS	HMDB

Chemical Formula

C₁₁H₉NO₄S₂

Average Molecular Weight

283.32

Monoisotopic Molecular Weight

282.997300122

IUPAC Name

5-(3-hydroxybenzoyl)thiophene-2-sulfonamide

Traditional Name

5-(3-hydroxybenzoyl)thiophene-2-sulfonamide

CAS Registry Number

Not Available

SMILES

NS(=O)(=O)C1=CC=C(S1)C(=O)C1=CC(O)=CC=C1

InChI Identifier

InChI=1S/C11H9NO4S2/c12-18(15,16)10-5-4-9(17-10)11(14)7-2-1-3-8(13)6-7/h1-6,13H,(H2,12,15,16)

InChI Key

PTDJNLYHCHJVGJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl-phenylketones

Alternative Parents

Substituents

Aryl-phenylketone
Benzoyl
Thiophene carboxylic acid or derivatives
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
2,5-disubstituted thiophene
Monocyclic benzene moiety
Organosulfonic acid amide
Benzenoid
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Heteroaromatic compound
Sulfonyl
Thiophene
Aminosulfonyl compound
Organoheterocyclic compound
Organic nitrogen compound
Organic oxide
Organosulfur compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	1.42	ALOGPS
logP	1.81	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	8.36	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	97.46 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	66.82 m³·mol⁻¹	ChemAxon
Polarizability	26.83 Å³	ChemAxon
Number of Rings	2	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]+	156.928	30932474
DeepCCS	[M-H]-	154.561	30932474
DeepCCS	[M-2H]-	187.73	30932474
DeepCCS	[M+Na]+	163.012	30932474
AllCCS	[M+H]+	159.9	32859911
AllCCS	[M+H-H2O]+	156.2	32859911
AllCCS	[M+NH4]+	163.4	32859911
AllCCS	[M+Na]+	164.3	32859911
AllCCS	[M-H]-	156.3	32859911
AllCCS	[M+Na-2H]-	156.1	32859911
AllCCS	[M+HCOO]-	155.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.236 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.75 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1513.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	315.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	122.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	189.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	114.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	377.6 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	444.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	279.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	864.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	346.9 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	1130.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	280.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	330.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	401.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	300.9 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	182.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-(3-Hydroxybenzoyl)-2-thiophenesulfonamide	NS(=O)(=O)C1=CC=C(S1)C(=O)C1=CC(O)=CC=C1	4523.3	Standard polar	33892256
5-(3-Hydroxybenzoyl)-2-thiophenesulfonamide	NS(=O)(=O)C1=CC=C(S1)C(=O)C1=CC(O)=CC=C1	2585.2	Standard non polar	33892256
5-(3-Hydroxybenzoyl)-2-thiophenesulfonamide	NS(=O)(=O)C1=CC=C(S1)C(=O)C1=CC(O)=CC=C1	2954.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-(3-Hydroxybenzoyl)-2-thiophenesulfonamide,2TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC=C(C(=O)C2=CC=CC(O[Si](C)(C)C)=C2)S1	2794.1	Semi standard non polar	33892256
5-(3-Hydroxybenzoyl)-2-thiophenesulfonamide,2TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC=C(C(=O)C2=CC=CC(O[Si](C)(C)C)=C2)S1	2765.2	Standard non polar	33892256
5-(3-Hydroxybenzoyl)-2-thiophenesulfonamide,2TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC=C(C(=O)C2=CC=CC(O[Si](C)(C)C)=C2)S1	3368.7	Standard polar	33892256
5-(3-Hydroxybenzoyl)-2-thiophenesulfonamide,2TMS,isomer #2	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(C(=O)C2=CC=CC(O)=C2)S1	2813.0	Semi standard non polar	33892256
5-(3-Hydroxybenzoyl)-2-thiophenesulfonamide,2TMS,isomer #2	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(C(=O)C2=CC=CC(O)=C2)S1	2805.4	Standard non polar	33892256
5-(3-Hydroxybenzoyl)-2-thiophenesulfonamide,2TMS,isomer #2	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(C(=O)C2=CC=CC(O)=C2)S1	3606.3	Standard polar	33892256
5-(3-Hydroxybenzoyl)-2-thiophenesulfonamide,3TMS,isomer #1	C[Si](C)(C)OC1=CC=CC(C(=O)C2=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)=C1	2793.8	Semi standard non polar	33892256
5-(3-Hydroxybenzoyl)-2-thiophenesulfonamide,3TMS,isomer #1	C[Si](C)(C)OC1=CC=CC(C(=O)C2=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)=C1	2900.9	Standard non polar	33892256
5-(3-Hydroxybenzoyl)-2-thiophenesulfonamide,3TMS,isomer #1	C[Si](C)(C)OC1=CC=CC(C(=O)C2=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)=C1	3281.4	Standard polar	33892256
5-(3-Hydroxybenzoyl)-2-thiophenesulfonamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(C(=O)C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2)S1	3306.8	Semi standard non polar	33892256
5-(3-Hydroxybenzoyl)-2-thiophenesulfonamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(C(=O)C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2)S1	3265.8	Standard non polar	33892256
5-(3-Hydroxybenzoyl)-2-thiophenesulfonamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(C(=O)C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2)S1	3440.1	Standard polar	33892256
5-(3-Hydroxybenzoyl)-2-thiophenesulfonamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(C(=O)C2=CC=CC(O)=C2)S1	3314.0	Semi standard non polar	33892256
5-(3-Hydroxybenzoyl)-2-thiophenesulfonamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(C(=O)C2=CC=CC(O)=C2)S1	3270.6	Standard non polar	33892256
5-(3-Hydroxybenzoyl)-2-thiophenesulfonamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(C(=O)C2=CC=CC(O)=C2)S1	3580.7	Standard polar	33892256
5-(3-Hydroxybenzoyl)-2-thiophenesulfonamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC(C(=O)C2=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S2)=C1	3533.2	Semi standard non polar	33892256
5-(3-Hydroxybenzoyl)-2-thiophenesulfonamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC(C(=O)C2=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S2)=C1	3612.4	Standard non polar	33892256
5-(3-Hydroxybenzoyl)-2-thiophenesulfonamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC(C(=O)C2=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S2)=C1	3407.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3-Hydroxybenzoyl)-2-thiophenesulfonamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0920000000-99adb19efd70655735ee	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3-Hydroxybenzoyl)-2-thiophenesulfonamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3-Hydroxybenzoyl)-2-thiophenesulfonamide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3-Hydroxybenzoyl)-2-thiophenesulfonamide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3-Hydroxybenzoyl)-2-thiophenesulfonamide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3-Hydroxybenzoyl)-2-thiophenesulfonamide 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3-Hydroxybenzoyl)-2-thiophenesulfonamide 10V, Positive-QTOF	splash10-001i-0090000000-243873fe45dfe60fba2f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3-Hydroxybenzoyl)-2-thiophenesulfonamide 20V, Positive-QTOF	splash10-001i-0490000000-0946f55e209a48294083	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3-Hydroxybenzoyl)-2-thiophenesulfonamide 40V, Positive-QTOF	splash10-0006-9300000000-61574db1d0d8a5991e64	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3-Hydroxybenzoyl)-2-thiophenesulfonamide 10V, Negative-QTOF	splash10-001i-0090000000-8d1cd3cfeaaea5d28ba3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3-Hydroxybenzoyl)-2-thiophenesulfonamide 20V, Negative-QTOF	splash10-001i-2490000000-7a5897c690a89b37665c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3-Hydroxybenzoyl)-2-thiophenesulfonamide 40V, Negative-QTOF	splash10-004i-2900000000-a8df6e05b7838f5a52cf	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

143786

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163949

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 5-(3-Hydroxybenzoyl)-2-thiophenesulfonamide (HMDB0246719)

MOL for HMDB0246719 (5-(3-Hydroxybenzoyl)-2-thiophenesulfonamide)

3D MOL for HMDB0246719 (5-(3-Hydroxybenzoyl)-2-thiophenesulfonamide)

3D SDF for HMDB0246719 (5-(3-Hydroxybenzoyl)-2-thiophenesulfonamide)

3D-SDF for HMDB0246719 (5-(3-Hydroxybenzoyl)-2-thiophenesulfonamide)

PDB for HMDB0246719 (5-(3-Hydroxybenzoyl)-2-thiophenesulfonamide)

3D PDB for HMDB0246719 (5-(3-Hydroxybenzoyl)-2-thiophenesulfonamide)

SMILES for HMDB0246719 (5-(3-Hydroxybenzoyl)-2-thiophenesulfonamide)

INCHI for HMDB0246719 (5-(3-Hydroxybenzoyl)-2-thiophenesulfonamide)

Structure for HMDB0246719 (5-(3-Hydroxybenzoyl)-2-thiophenesulfonamide)

3D Structure for HMDB0246719 (5-(3-Hydroxybenzoyl)-2-thiophenesulfonamide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra