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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:13:02 UTC

Update Date

2021-09-26 23:15:34 UTC

HMDB ID

HMDB0258577

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sulfametrole

Description

sulfametrole, also known as lidaprim, 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. Based on a literature review a significant number of articles have been published on sulfametrole. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sulfametrole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sulfametrole 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


  Mrv1652306031606212D          

 18 19  0  0  0  0            999 V2000
    3.4656    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2561   -0.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2999   -2.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6430   -0.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6868   -1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0846   -1.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8584   -0.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6977   -2.3500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926   -0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6322    0.4102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6932   -0.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7973    0.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    1.4652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676   -0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2453   -0.1418    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  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13  8  2  0  0  0  0
 16  1  1  0  0  0  0
 16  9  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18  7  1  0  0  0  0
 13 18  1  4  0  0  0
 18 14  2  0  0  0  0
 18 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258577

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=NSNC1=NS(=O)(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N4O3S2/c1-16-9-8(11-17-12-9)13-18(14,15)7-4-2-6(10)3-5-7/h2-5H,10H2,1H3,(H,11,13)

> <INCHI_KEY>
IZOYMGQQVNAMHS-UHFFFAOYSA-N

> <FORMULA>
C9H10N4O3S2

> <MOLECULAR_WEIGHT>
286.32

> <EXACT_MASS>
286.019432546

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
26.19571571384225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(4-methoxy-2,3-dihydro-1,2,5-thiadiazol-3-ylidene)benzene-1-sulfonamide

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
0.5418376786666668

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.07387435755016

> <JCHEM_PKA_STRONGEST_BASIC>
1.6674662316372233

> <JCHEM_POLAR_SURFACE_AREA>
106.14

> <JCHEM_REFRACTIVITY>
78.0

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-N-(4-methoxy-2H-1,2,5-thiadiazol-3-ylidene)benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       6.469   3.505   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.411  -1.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.627  -3.832   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.267  -0.819   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.482  -2.802   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.091  -3.356   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.802  -1.295   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.049   0.290   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.803   1.195   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      16.236  -4.387   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       8.573  -1.175   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       6.557   0.290   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      10.513   0.766   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0      10.627  -1.409   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      12.688   0.880   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       7.803   2.735   0.000  0.00  0.00           O+0
HETATM   17  S   UNK     0       7.033  -1.175   0.000  0.00  0.00           S+0
HETATM   18  S   UNK     0      11.658  -0.265   0.000  0.00  0.00           S+0
CONECT    1   16                                                            
CONECT    2    4    6                                                       
CONECT    3    5    6                                                       
CONECT    4    2    7                                                       
CONECT    5    3    7                                                       
CONECT    6    2    3   10                                                  
CONECT    7    4    5   18                                                  
CONECT    8    9   11   13                                                  
CONECT    9    8   12   16                                                  
CONECT   10    6                                                            
CONECT   11    8   17                                                       
CONECT   12    9   17                                                       
CONECT   13    8   18                                                       
CONECT   14   18                                                            
CONECT   15   18                                                            
CONECT   16    1    9                                                       
CONECT   17   11   12                                                       
CONECT   18    7   13   14   15                                             
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0258577
HETATM    1  C1  UNL     1      -4.188  -0.990  -1.372  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.164  -0.320  -0.721  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.357   0.862   0.040  1.00  0.00           C  
HETATM    4  N1  UNL     1      -4.593   1.368   0.141  1.00  0.00           N  
HETATM    5  S1  UNL     1      -4.374   2.721   1.098  1.00  0.00           S  
HETATM    6  N2  UNL     1      -2.725   2.621   1.350  1.00  0.00           N  
HETATM    7  C3  UNL     1      -2.362   1.493   0.658  1.00  0.00           C  
HETATM    8  N3  UNL     1      -1.091   1.197   0.705  1.00  0.00           N  
HETATM    9  S2  UNL     1      -0.456  -0.158  -0.086  1.00  0.00           S  
HETATM   10  O2  UNL     1      -1.158  -1.394   0.431  1.00  0.00           O  
HETATM   11  O3  UNL     1      -0.773  -0.053  -1.569  1.00  0.00           O  
HETATM   12  C4  UNL     1       1.253  -0.345   0.153  1.00  0.00           C  
HETATM   13  C5  UNL     1       2.128   0.241  -0.716  1.00  0.00           C  
HETATM   14  C6  UNL     1       3.504   0.130  -0.581  1.00  0.00           C  
HETATM   15  C7  UNL     1       4.019  -0.600   0.471  1.00  0.00           C  
HETATM   16  N4  UNL     1       5.435  -0.743   0.652  1.00  0.00           N  
HETATM   17  C8  UNL     1       3.133  -1.191   1.346  1.00  0.00           C  
HETATM   18  C9  UNL     1       1.743  -1.071   1.200  1.00  0.00           C  
HETATM   19  H1  UNL     1      -4.024  -2.093  -1.207  1.00  0.00           H  
HETATM   20  H2  UNL     1      -5.170  -0.679  -0.959  1.00  0.00           H  
HETATM   21  H3  UNL     1      -4.191  -0.763  -2.453  1.00  0.00           H  
HETATM   22  H4  UNL     1      -2.071   3.260   1.908  1.00  0.00           H  
HETATM   23  H5  UNL     1       1.764   0.826  -1.559  1.00  0.00           H  
HETATM   24  H6  UNL     1       4.205   0.587  -1.259  1.00  0.00           H  
HETATM   25  H7  UNL     1       5.781  -0.657   1.636  1.00  0.00           H  
HETATM   26  H8  UNL     1       6.095  -0.922  -0.124  1.00  0.00           H  
HETATM   27  H9  UNL     1       3.524  -1.759   2.165  1.00  0.00           H  
HETATM   28  H10 UNL     1       1.115  -1.568   1.934  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3
CONECT    3    4    4    7
CONECT    4    5
CONECT    5    6
CONECT    6    7   22
CONECT    7    8    8
CONECT    8    9
CONECT    9   10   10   11   11
CONECT    9   12
CONECT   12   13   13   18
CONECT   13   14   23
CONECT   14   15   15   24
CONECT   15   16   17
CONECT   16   25   26
CONECT   17   18   18   27
CONECT   18   28
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N1-(4-Methoxy-1,2,5-thiadiazol-3-yl)sulfanilamide	ChEBI
Sulfametrol	ChEBI
Sulfametrolum	ChEBI
Lidaprim	Kegg
N1-(4-Methoxy-1,2,5-thiadiazol-3-yl)sulphanilamide	Generator
Sulphametrol	Generator
Sulphametrolum	Generator
Sulphametrole	Generator
N-(4-Methoxy-1,2,5-thiadiazol-3-yl)sulfanilamide	MeSH

Chemical Formula

C₉H₁₀N₄O₃S₂

Average Molecular Weight

286.32

Monoisotopic Molecular Weight

286.019432546

IUPAC Name

4-amino-N-(4-methoxy-2,3-dihydro-1,2,5-thiadiazol-3-ylidene)benzene-1-sulfonamide

Traditional Name

4-amino-N-(4-methoxy-2H-1,2,5-thiadiazol-3-ylidene)benzenesulfonamide

CAS Registry Number

Not Available

SMILES

COC1=NSNC1=NS(=O)(=O)C1=CC=C(N)C=C1

InChI Identifier

InChI=1S/C9H10N4O3S2/c1-16-9-8(11-17-12-9)13-18(14,15)7-4-2-6(10)3-5-7/h2-5H,10H2,1H3,(H,11,13)

InChI Key

IZOYMGQQVNAMHS-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
Alkyl aryl ether
Organosulfonic acid amide
Imidolactam
Azole
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Heteroaromatic compound
Sulfonyl
Aminosulfonyl compound
Thiadiazole
Ether
Azacycle
Organoheterocyclic compound
Organic oxide
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Amine
Organic oxygen compound
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)

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	0.55	ALOGPS
logP	0.54	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	17.07	ChemAxon
pKa (Strongest Basic)	1.67	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	106.14 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	78 m³·mol⁻¹	ChemAxon
Polarizability	26.2 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]+	162.359	30932474
DeepCCS	[M-H]-	160.002	30932474
DeepCCS	[M-2H]-	192.887	30932474
DeepCCS	[M+Na]+	168.453	30932474
AllCCS	[M+H]+	162.7	32859911
AllCCS	[M+H-H2O]+	159.2	32859911
AllCCS	[M+NH4]+	166.0	32859911
AllCCS	[M+Na]+	167.0	32859911
AllCCS	[M-H]-	157.6	32859911
AllCCS	[M+Na-2H]-	157.6	32859911
AllCCS	[M+HCOO]-	157.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sulfametrole	COC1=NSNC1=NS(=O)(=O)C1=CC=C(N)C=C1	3977.1	Standard polar	33892256
Sulfametrole	COC1=NSNC1=NS(=O)(=O)C1=CC=C(N)C=C1	2567.7	Standard non polar	33892256
Sulfametrole	COC1=NSNC1=NS(=O)(=O)C1=CC=C(N)C=C1	2663.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sulfametrole,1TMS,isomer #1	COC1=NS[NH]C1=NS(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C1	2865.9	Semi standard non polar	33892256
Sulfametrole,1TMS,isomer #1	COC1=NS[NH]C1=NS(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C1	2814.6	Standard non polar	33892256
Sulfametrole,1TMS,isomer #1	COC1=NS[NH]C1=NS(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C1	4240.7	Standard polar	33892256
Sulfametrole,1TMS,isomer #2	COC1=NSN([Si](C)(C)C)C1=NS(=O)(=O)C1=CC=C(N)C=C1	2785.0	Semi standard non polar	33892256
Sulfametrole,1TMS,isomer #2	COC1=NSN([Si](C)(C)C)C1=NS(=O)(=O)C1=CC=C(N)C=C1	2674.4	Standard non polar	33892256
Sulfametrole,1TMS,isomer #2	COC1=NSN([Si](C)(C)C)C1=NS(=O)(=O)C1=CC=C(N)C=C1	4381.8	Standard polar	33892256
Sulfametrole,2TMS,isomer #1	COC1=NSN([Si](C)(C)C)C1=NS(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C1	2840.5	Semi standard non polar	33892256
Sulfametrole,2TMS,isomer #1	COC1=NSN([Si](C)(C)C)C1=NS(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C1	2853.3	Standard non polar	33892256
Sulfametrole,2TMS,isomer #1	COC1=NSN([Si](C)(C)C)C1=NS(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C1	3811.0	Standard polar	33892256
Sulfametrole,2TMS,isomer #2	COC1=NS[NH]C1=NS(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2689.3	Semi standard non polar	33892256
Sulfametrole,2TMS,isomer #2	COC1=NS[NH]C1=NS(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2947.9	Standard non polar	33892256
Sulfametrole,2TMS,isomer #2	COC1=NS[NH]C1=NS(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	4006.3	Standard polar	33892256
Sulfametrole,3TMS,isomer #1	COC1=NSN([Si](C)(C)C)C1=NS(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2774.4	Semi standard non polar	33892256
Sulfametrole,3TMS,isomer #1	COC1=NSN([Si](C)(C)C)C1=NS(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2957.4	Standard non polar	33892256
Sulfametrole,3TMS,isomer #1	COC1=NSN([Si](C)(C)C)C1=NS(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	3530.8	Standard polar	33892256
Sulfametrole,1TBDMS,isomer #1	COC1=NS[NH]C1=NS(=O)(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1	3062.6	Semi standard non polar	33892256
Sulfametrole,1TBDMS,isomer #1	COC1=NS[NH]C1=NS(=O)(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1	3036.0	Standard non polar	33892256
Sulfametrole,1TBDMS,isomer #1	COC1=NS[NH]C1=NS(=O)(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1	4237.6	Standard polar	33892256
Sulfametrole,1TBDMS,isomer #2	COC1=NSN([Si](C)(C)C(C)(C)C)C1=NS(=O)(=O)C1=CC=C(N)C=C1	2956.9	Semi standard non polar	33892256
Sulfametrole,1TBDMS,isomer #2	COC1=NSN([Si](C)(C)C(C)(C)C)C1=NS(=O)(=O)C1=CC=C(N)C=C1	2884.8	Standard non polar	33892256
Sulfametrole,1TBDMS,isomer #2	COC1=NSN([Si](C)(C)C(C)(C)C)C1=NS(=O)(=O)C1=CC=C(N)C=C1	4286.6	Standard polar	33892256
Sulfametrole,2TBDMS,isomer #1	COC1=NSN([Si](C)(C)C(C)(C)C)C1=NS(=O)(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1	3257.8	Semi standard non polar	33892256
Sulfametrole,2TBDMS,isomer #1	COC1=NSN([Si](C)(C)C(C)(C)C)C1=NS(=O)(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1	3261.5	Standard non polar	33892256
Sulfametrole,2TBDMS,isomer #1	COC1=NSN([Si](C)(C)C(C)(C)C)C1=NS(=O)(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1	3740.7	Standard polar	33892256
Sulfametrole,2TBDMS,isomer #2	COC1=NS[NH]C1=NS(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3178.9	Semi standard non polar	33892256
Sulfametrole,2TBDMS,isomer #2	COC1=NS[NH]C1=NS(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3398.1	Standard non polar	33892256
Sulfametrole,2TBDMS,isomer #2	COC1=NS[NH]C1=NS(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3978.8	Standard polar	33892256
Sulfametrole,3TBDMS,isomer #1	COC1=NSN([Si](C)(C)C(C)(C)C)C1=NS(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3397.3	Semi standard non polar	33892256
Sulfametrole,3TBDMS,isomer #1	COC1=NSN([Si](C)(C)C(C)(C)C)C1=NS(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3558.8	Standard non polar	33892256
Sulfametrole,3TBDMS,isomer #1	COC1=NSN([Si](C)(C)C(C)(C)C)C1=NS(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3578.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfametrole GC-MS (Non-derivatized) - 70eV, Positive	splash10-053r-8920000000-1efad122f050518cee2d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfametrole 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 - Sulfametrole 10V, Positive-QTOF	splash10-05g0-0590000000-6dc2575d4ab0f8009e91	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfametrole 20V, Positive-QTOF	splash10-0bt9-3930000000-22d5f0bfa713a89a8ec3	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfametrole 40V, Positive-QTOF	splash10-00b9-9300000000-6a55d8ab6448a84ad016	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfametrole 10V, Negative-QTOF	splash10-000i-0090000000-f5ecf972185013bf4b98	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfametrole 20V, Negative-QTOF	splash10-052r-1960000000-91d7c2b742e22d8b054e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfametrole 40V, Negative-QTOF	splash10-0a4l-9820000000-3e65480314d055457119	2019-02-23	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

58466

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sulfametrole

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

88258

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 Sulfametrole (HMDB0258577)

MOL for HMDB0258577 (Sulfametrole)

3D MOL for HMDB0258577 (Sulfametrole)

3D SDF for HMDB0258577 (Sulfametrole)

3D-SDF for HMDB0258577 (Sulfametrole)

PDB for HMDB0258577 (Sulfametrole)

3D PDB for HMDB0258577 (Sulfametrole)

SMILES for HMDB0258577 (Sulfametrole)

INCHI for HMDB0258577 (Sulfametrole)

Structure for HMDB0258577 (Sulfametrole)

3D Structure for HMDB0258577 (Sulfametrole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra