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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:07:22 UTC

Update Date

2021-09-26 22:59:06 UTC

HMDB ID

HMDB0248680

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Asulam

Description

asulam 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 small amount of articles have been published on asulam. This compound has been identified in human blood as reported by (PMID: 31557052 ). Asulam is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Asulam 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


  Mrv0541 02241204322D          

 15 15  0  0  0  0            999 V2000
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   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
    0.0000   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248680

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11)

> <INCHI_KEY>
VGPYEHKOIGNJKV-UHFFFAOYSA-N

> <FORMULA>
C8H10N2O4S

> <MOLECULAR_WEIGHT>
230.241

> <EXACT_MASS>
230.036127508

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.664184296575485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl N-(4-aminobenzenesulfonyl)carbamate

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
0.08375919917277991

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.026856756369275

> <JCHEM_PKA_STRONGEST_BASIC>
2.0172938614072167

> <JCHEM_POLAR_SURFACE_AREA>
98.49

> <JCHEM_REFRACTIVITY>
54.105800000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
asulam

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      -1.334  -2.310   0.000  0.00  0.00           N+0
HETATM    6  S   UNK     0       0.000  -3.080   0.000  0.00  0.00           S+0
HETATM    7  O   UNK     0      -0.770  -4.414   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.770  -1.746   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       5.335  -6.160   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14    9                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-Amino-benzolsulfonyl-methylcarbamat	ChEBI
Asulame	ChEBI
Methyl N-(4-aminobenzenesulfonyl)carbamate	ChEBI
Methyl sulfanilylcarbamate	ChEBI
N(1)-Methoxycarbonylsulfanilamide	ChEBI
4-Amino-benzolsulphonyl-methylcarbamat	Generator
Methyl N-(4-aminobenzenesulfonyl)carbamic acid	Generator
Methyl N-(4-aminobenzenesulphonyl)carbamate	Generator
Methyl N-(4-aminobenzenesulphonyl)carbamic acid	Generator
Methyl sulfanilylcarbamic acid	Generator
Methyl sulphanilylcarbamate	Generator
Methyl sulphanilylcarbamic acid	Generator
N(1)-Methoxycarbonylsulphanilamide	Generator
Asulam monohydrobromide	MeSH
Asulam, magnesium salt	MeSH
Asulam, monoacetate	MeSH
Asulam, monosodium salt	MeSH
Asulam monohydrochloride	MeSH
Asulam, mononitrate	MeSH
Asulam, phosphate (1:1)	MeSH
Asulam, potassium salt	MeSH
Asulam, calcium salt	MeSH
Asulam, monosulfamate	MeSH
Asulam, oxalate (1:1)	MeSH
Asulam, sulfate (1:1)	MeSH

Chemical Formula

C₈H₁₀N₂O₄S

Average Molecular Weight

230.241

Monoisotopic Molecular Weight

230.036127508

IUPAC Name

methyl N-(4-aminobenzenesulfonyl)carbamate

Traditional Name

asulam

CAS Registry Number

Not Available

SMILES

COC(=O)NS(=O)(=O)C1=CC=C(N)C=C1

InChI Identifier

InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11)

InChI Key

VGPYEHKOIGNJKV-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
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Carbonic acid derivative
Carbonyl group
Organic nitrogen compound
Amine
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

carbamate ester (CHEBI:81696 )
substituted aniline (CHEBI:81696 )
sulfonamide (CHEBI:81696 )
Amide herbicides (C18350 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Cytoplasm (HMDB: HMDB0248680)
extracellular (HMDB: HMDB0248680)

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	0.29	ALOGPS
logP	0.084	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.03	ChemAxon
pKa (Strongest Basic)	2.02	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	98.49 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	54.11 m³·mol⁻¹	ChemAxon
Polarizability	21.66 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]+	149.928	30932474
DeepCCS	[M-H]-	147.533	30932474
DeepCCS	[M-2H]-	180.467	30932474
DeepCCS	[M+Na]+	155.98	30932474
AllCCS	[M+H]+	150.1	32859911
AllCCS	[M+H-H2O]+	146.3	32859911
AllCCS	[M+NH4]+	153.6	32859911
AllCCS	[M+Na]+	154.6	32859911
AllCCS	[M-H]-	146.2	32859911
AllCCS	[M+Na-2H]-	146.8	32859911
AllCCS	[M+HCOO]-	147.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Asulam	COC(=O)NS(=O)(=O)C1=CC=C(N)C=C1	3874.9	Standard polar	33892256
Asulam	COC(=O)NS(=O)(=O)C1=CC=C(N)C=C1	1966.0	Standard non polar	33892256
Asulam	COC(=O)NS(=O)(=O)C1=CC=C(N)C=C1	2254.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Asulam,1TMS,isomer #1	COC(=O)NS(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C1	2386.4	Semi standard non polar	33892256
Asulam,1TMS,isomer #1	COC(=O)NS(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C1	2263.7	Standard non polar	33892256
Asulam,1TMS,isomer #1	COC(=O)NS(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C1	3112.5	Standard polar	33892256
Asulam,1TMS,isomer #2	COC(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N)C=C1	2213.3	Semi standard non polar	33892256
Asulam,1TMS,isomer #2	COC(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N)C=C1	2163.0	Standard non polar	33892256
Asulam,1TMS,isomer #2	COC(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N)C=C1	3392.0	Standard polar	33892256
Asulam,2TMS,isomer #1	COC(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C1	2303.7	Semi standard non polar	33892256
Asulam,2TMS,isomer #1	COC(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C1	2311.6	Standard non polar	33892256
Asulam,2TMS,isomer #1	COC(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N[Si](C)(C)C)C=C1	2826.5	Standard polar	33892256
Asulam,2TMS,isomer #2	COC(=O)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2284.3	Semi standard non polar	33892256
Asulam,2TMS,isomer #2	COC(=O)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2364.5	Standard non polar	33892256
Asulam,2TMS,isomer #2	COC(=O)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2880.2	Standard polar	33892256
Asulam,3TMS,isomer #1	COC(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2233.9	Semi standard non polar	33892256
Asulam,3TMS,isomer #1	COC(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2456.9	Standard non polar	33892256
Asulam,3TMS,isomer #1	COC(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2675.0	Standard polar	33892256
Asulam,1TBDMS,isomer #1	COC(=O)NS(=O)(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1	2630.0	Semi standard non polar	33892256
Asulam,1TBDMS,isomer #1	COC(=O)NS(=O)(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1	2503.6	Standard non polar	33892256
Asulam,1TBDMS,isomer #1	COC(=O)NS(=O)(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1	3125.5	Standard polar	33892256
Asulam,1TBDMS,isomer #2	COC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N)C=C1	2446.5	Semi standard non polar	33892256
Asulam,1TBDMS,isomer #2	COC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N)C=C1	2402.9	Standard non polar	33892256
Asulam,1TBDMS,isomer #2	COC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N)C=C1	3358.1	Standard polar	33892256
Asulam,2TBDMS,isomer #1	COC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1	2773.0	Semi standard non polar	33892256
Asulam,2TBDMS,isomer #1	COC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1	2784.8	Standard non polar	33892256
Asulam,2TBDMS,isomer #1	COC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1	2915.8	Standard polar	33892256
Asulam,2TBDMS,isomer #2	COC(=O)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2780.3	Semi standard non polar	33892256
Asulam,2TBDMS,isomer #2	COC(=O)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2805.4	Standard non polar	33892256
Asulam,2TBDMS,isomer #2	COC(=O)NS(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2912.1	Standard polar	33892256
Asulam,3TBDMS,isomer #1	COC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2960.2	Semi standard non polar	33892256
Asulam,3TBDMS,isomer #1	COC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3169.9	Standard non polar	33892256
Asulam,3TBDMS,isomer #1	COC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2854.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Asulam GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-7930000000-afbf7331f82052b20e16	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asulam GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0aou-9400000000-90e7a4b8593b83dffe03	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Asulam 35V, Negative-QTOF	splash10-0002-0900000000-182f2eab1998f5f1a191	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Asulam 35V, Positive-QTOF	splash10-0a4i-0900000000-7274c94dd22b7138706b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Asulam 15V, Positive-QTOF	splash10-0a4i-1910000000-d486e2c94cc79ae36545	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Asulam 35V, Positive-QTOF	splash10-0a4i-0900000000-d2fd41e40b8da3bbc29a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Asulam 90V, Positive-QTOF	splash10-05mo-9300000000-04bb9cf4da90889e9572	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Asulam 15V, Negative-QTOF	splash10-004i-0090000000-57af3a4730a76a7dd6c8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Asulam 45V, Positive-QTOF	splash10-0a4i-4900000000-8668fe2420ea1993ced5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Asulam 45V, Positive-QTOF	splash10-0a4i-4900000000-b943c759aef6b17d013c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Asulam 30V, Positive-QTOF	splash10-0a4i-1900000000-c659a294f0aa60b9c7c3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Asulam 30V, Positive-QTOF	splash10-0a4i-1900000000-deba389fcb1f1f0f441c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Asulam 35V, Negative-QTOF	splash10-0002-0900000000-9f40d845ae4714103154	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Asulam 60V, Positive-QTOF	splash10-0a4l-9800000000-23f3cc5cb71ed39571ff	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Asulam 30V, Negative-QTOF	splash10-004j-0590000000-49db5d1c19d71e0b5e19	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Asulam 45V, Negative-QTOF	splash10-0002-0910000000-b7496aa90f126c9ef132	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Asulam 75V, Positive-QTOF	splash10-052f-9500000000-2550786db321c0984ea1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Asulam 15V, Positive-QTOF	splash10-0a4i-1910000000-7acbc772fd0b4a477233	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Asulam 60V, Negative-QTOF	splash10-0002-0900000000-74a875c67166a6ef864d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Asulam 45V, Negative-QTOF	splash10-0002-0910000000-f0e953aacea2fecbcef9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Asulam 90V, Positive-QTOF	splash10-05mo-9300000000-38ea6573c6360d23d6ca	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asulam 10V, Positive-QTOF	splash10-001i-0290000000-7cd9fddbff01819bfa1c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asulam 20V, Positive-QTOF	splash10-052b-2920000000-d24cfbf654208600b63a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asulam 40V, Positive-QTOF	splash10-016r-9200000000-5209ff4b96891a8137e6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asulam 10V, Negative-QTOF	splash10-004j-0790000000-dd574ae50cf96a5fdda9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asulam 20V, Negative-QTOF	splash10-002b-1940000000-fcacb7ac854467b85b8b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asulam 40V, Negative-QTOF	splash10-0005-4900000000-96614f27c735054b11b3	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

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

17707

KEGG Compound ID

C18350

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Asulam

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

81696

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1666741

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 Asulam (HMDB0248680)

MOL for HMDB0248680 (Asulam)

3D MOL for HMDB0248680 (Asulam)

3D SDF for HMDB0248680 (Asulam)

3D-SDF for HMDB0248680 (Asulam)

PDB for HMDB0248680 (Asulam)

3D PDB for HMDB0248680 (Asulam)

SMILES for HMDB0248680 (Asulam)

INCHI for HMDB0248680 (Asulam)

Structure for HMDB0248680 (Asulam)

3D Structure for HMDB0248680 (Asulam)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra