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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:31:30 UTC

Update Date

2021-09-26 23:01:58 UTC

HMDB ID

HMDB0250495

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Methyl-2-oxo-2H-chromen-7-yl sulfamate

Description

4-Methyl-2-oxo-2H-chromen-7-yl sulfamate, also known as 4-methylcoumarin 7-O-sulfamate, belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Based on a literature review very few articles have been published on 4-Methyl-2-oxo-2H-chromen-7-yl sulfamate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-methyl-2-oxo-2h-chromen-7-yl sulfamate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Methyl-2-oxo-2H-chromen-7-yl sulfamate 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

  Mrv1652309112109312D          

 17 18  0  0  0  0            999 V2000
    0.0000    0.8250    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
   -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
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   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   -0.4125    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  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
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250495

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(=O)OC2=C1C=CC(OS(N)(=O)=O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO5S/c1-6-4-10(12)15-9-5-7(2-3-8(6)9)16-17(11,13)14/h2-5H,1H3,(H2,11,13,14)

> <INCHI_KEY>
UFGBGFMPBMEVMI-UHFFFAOYSA-N

> <FORMULA>
C10H9NO5S

> <MOLECULAR_WEIGHT>
255.24

> <EXACT_MASS>
255.020143568

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
23.496274349796685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methyl-2-oxo-2H-chromen-7-yl sulfamate

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
0.7289996053333333

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.651927217338569

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9577328114188015

> <JCHEM_POLAR_SURFACE_AREA>
95.69

> <JCHEM_REFRACTIVITY>
59.33870000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-2-oxochromen-7-yl sulfamate

> <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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0       6.668  -2.310   0.000  0.00  0.00           S+0
HETATM   15  O   UNK     0       8.002  -1.540   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       7.438  -3.644   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       5.898  -0.976   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    2    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0250495
HETATM    1  C1  UNL     1      -3.434  -0.895   0.036  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.591   0.311   0.002  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.142   1.542  -0.248  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.331   2.650  -0.273  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.825   3.806  -0.504  1.00  0.00           O  
HETATM    6  O2  UNL     1      -1.047   2.493  -0.056  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.483   1.336   0.186  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.871   1.198   0.411  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.487  -0.008   0.668  1.00  0.00           C  
HETATM   10  O3  UNL     1       2.851  -0.089   0.887  1.00  0.00           O  
HETATM   11  S1  UNL     1       4.013  -0.325  -0.293  1.00  0.00           S  
HETATM   12  N1  UNL     1       4.503  -1.964  -0.452  1.00  0.00           N  
HETATM   13  O4  UNL     1       3.618   0.197  -1.638  1.00  0.00           O  
HETATM   14  O5  UNL     1       5.252   0.460   0.119  1.00  0.00           O  
HETATM   15  C8  UNL     1       0.699  -1.138   0.699  1.00  0.00           C  
HETATM   16  C9  UNL     1      -0.680  -1.066   0.479  1.00  0.00           C  
HETATM   17  C10 UNL     1      -1.225   0.174   0.229  1.00  0.00           C  
HETATM   18  H1  UNL     1      -3.594  -1.177   1.084  1.00  0.00           H  
HETATM   19  H2  UNL     1      -3.036  -1.721  -0.585  1.00  0.00           H  
HETATM   20  H3  UNL     1      -4.424  -0.641  -0.394  1.00  0.00           H  
HETATM   21  H4  UNL     1      -4.198   1.660  -0.424  1.00  0.00           H  
HETATM   22  H5  UNL     1       1.473   2.084   0.384  1.00  0.00           H  
HETATM   23  H6  UNL     1       3.766  -2.467  -0.985  1.00  0.00           H  
HETATM   24  H7  UNL     1       4.688  -2.375   0.485  1.00  0.00           H  
HETATM   25  H8  UNL     1       1.115  -2.112   0.894  1.00  0.00           H  
HETATM   26  H9  UNL     1      -1.323  -1.935   0.498  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    3   17
CONECT    3    4   21
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8    8   17
CONECT    8    9   22
CONECT    9   10   15   15
CONECT   10   11
CONECT   11   12   13   13   14
CONECT   11   14
CONECT   12   23   24
CONECT   15   16   25
CONECT   16   17   17   26
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Methyl-2-oxo-2H-chromen-7-yl sulfamic acid	Generator
4-Methyl-2-oxo-2H-chromen-7-yl sulphamate	Generator
4-Methyl-2-oxo-2H-chromen-7-yl sulphamic acid	Generator
4-Methylcoumarin 7-O-sulfamate	HMDB

Chemical Formula

C₁₀H₉NO₅S

Average Molecular Weight

255.24

Monoisotopic Molecular Weight

255.020143568

IUPAC Name

4-methyl-2-oxo-2H-chromen-7-yl sulfamate

Traditional Name

4-methyl-2-oxochromen-7-yl sulfamate

CAS Registry Number

Not Available

SMILES

CC1=CC(=O)OC2=C1C=CC(OS(N)(=O)=O)=C2

InChI Identifier

InChI=1S/C10H9NO5S/c1-6-4-10(12)15-9-5-7(2-3-8(6)9)16-17(11,13)14/h2-5H,1H3,(H2,11,13,14)

InChI Key

UFGBGFMPBMEVMI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Coumarin
Benzopyran
1-benzopyran
Pyranone
Pyran
Benzenoid
Organic sulfuric acid or derivatives
Heteroaromatic compound
Lactone
Oxacycle
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	1.65	ALOGPS
logP	0.73	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	10.65	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	95.69 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	59.34 m³·mol⁻¹	ChemAxon
Polarizability	23.5 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]+	156.382	30932474
DeepCCS	[M-H]-	154.024	30932474
DeepCCS	[M-2H]-	186.91	30932474
DeepCCS	[M+Na]+	162.475	30932474
AllCCS	[M+H]+	153.9	32859911
AllCCS	[M+H-H2O]+	150.0	32859911
AllCCS	[M+NH4]+	157.6	32859911
AllCCS	[M+Na]+	158.6	32859911
AllCCS	[M-H]-	150.4	32859911
AllCCS	[M+Na-2H]-	150.2	32859911
AllCCS	[M+HCOO]-	150.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Methyl-2-oxo-2H-chromen-7-yl sulfamate	CC1=CC(=O)OC2=C1C=CC(OS(N)(=O)=O)=C2	3700.9	Standard polar	33892256
4-Methyl-2-oxo-2H-chromen-7-yl sulfamate	CC1=CC(=O)OC2=C1C=CC(OS(N)(=O)=O)=C2	2486.7	Standard non polar	33892256
4-Methyl-2-oxo-2H-chromen-7-yl sulfamate	CC1=CC(=O)OC2=C1C=CC(OS(N)(=O)=O)=C2	2501.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Methyl-2-oxo-2H-chromen-7-yl sulfamate,1TMS,isomer #1	CC1=CC(=O)OC2=CC(OS(=O)(=O)N[Si](C)(C)C)=CC=C12	2454.4	Semi standard non polar	33892256
4-Methyl-2-oxo-2H-chromen-7-yl sulfamate,1TMS,isomer #1	CC1=CC(=O)OC2=CC(OS(=O)(=O)N[Si](C)(C)C)=CC=C12	2427.6	Standard non polar	33892256
4-Methyl-2-oxo-2H-chromen-7-yl sulfamate,1TMS,isomer #1	CC1=CC(=O)OC2=CC(OS(=O)(=O)N[Si](C)(C)C)=CC=C12	3520.9	Standard polar	33892256
4-Methyl-2-oxo-2H-chromen-7-yl sulfamate,2TMS,isomer #1	CC1=CC(=O)OC2=CC(OS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C12	2450.7	Semi standard non polar	33892256
4-Methyl-2-oxo-2H-chromen-7-yl sulfamate,2TMS,isomer #1	CC1=CC(=O)OC2=CC(OS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C12	2557.9	Standard non polar	33892256
4-Methyl-2-oxo-2H-chromen-7-yl sulfamate,2TMS,isomer #1	CC1=CC(=O)OC2=CC(OS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C12	3327.9	Standard polar	33892256
4-Methyl-2-oxo-2H-chromen-7-yl sulfamate,1TBDMS,isomer #1	CC1=CC(=O)OC2=CC(OS(=O)(=O)N[Si](C)(C)C(C)(C)C)=CC=C12	2734.2	Semi standard non polar	33892256
4-Methyl-2-oxo-2H-chromen-7-yl sulfamate,1TBDMS,isomer #1	CC1=CC(=O)OC2=CC(OS(=O)(=O)N[Si](C)(C)C(C)(C)C)=CC=C12	2670.1	Standard non polar	33892256
4-Methyl-2-oxo-2H-chromen-7-yl sulfamate,1TBDMS,isomer #1	CC1=CC(=O)OC2=CC(OS(=O)(=O)N[Si](C)(C)C(C)(C)C)=CC=C12	3471.6	Standard polar	33892256
4-Methyl-2-oxo-2H-chromen-7-yl sulfamate,2TBDMS,isomer #1	CC1=CC(=O)OC2=CC(OS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	2957.9	Semi standard non polar	33892256
4-Methyl-2-oxo-2H-chromen-7-yl sulfamate,2TBDMS,isomer #1	CC1=CC(=O)OC2=CC(OS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	2982.8	Standard non polar	33892256
4-Methyl-2-oxo-2H-chromen-7-yl sulfamate,2TBDMS,isomer #1	CC1=CC(=O)OC2=CC(OS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	3319.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methyl-2-oxo-2H-chromen-7-yl sulfamate GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-1950000000-61468e90bcde0f02ce63	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methyl-2-oxo-2H-chromen-7-yl sulfamate 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 - 4-Methyl-2-oxo-2H-chromen-7-yl sulfamate 10V, Positive-QTOF	splash10-0a4i-0090000000-d9023f120c4a5b2d68d6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-oxo-2H-chromen-7-yl sulfamate 20V, Positive-QTOF	splash10-0550-0390000000-7278f1d82729edd42989	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-oxo-2H-chromen-7-yl sulfamate 40V, Positive-QTOF	splash10-014i-1900000000-7bebae2e15dfbec495e2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-oxo-2H-chromen-7-yl sulfamate 10V, Negative-QTOF	splash10-0udi-0090000000-b316b02e11b582619a1b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-oxo-2H-chromen-7-yl sulfamate 20V, Negative-QTOF	splash10-0udi-0090000000-b316b02e11b582619a1b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-oxo-2H-chromen-7-yl sulfamate 40V, Negative-QTOF	splash10-02di-8940000000-337733b4b75ee3e3355f	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

8035565

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9859866

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-Methyl-2-oxo-2H-chromen-7-yl sulfamate (HMDB0250495)

MOL for HMDB0250495 (4-Methyl-2-oxo-2H-chromen-7-yl sulfamate)

3D MOL for HMDB0250495 (4-Methyl-2-oxo-2H-chromen-7-yl sulfamate)

3D SDF for HMDB0250495 (4-Methyl-2-oxo-2H-chromen-7-yl sulfamate)

3D-SDF for HMDB0250495 (4-Methyl-2-oxo-2H-chromen-7-yl sulfamate)

PDB for HMDB0250495 (4-Methyl-2-oxo-2H-chromen-7-yl sulfamate)

3D PDB for HMDB0250495 (4-Methyl-2-oxo-2H-chromen-7-yl sulfamate)

SMILES for HMDB0250495 (4-Methyl-2-oxo-2H-chromen-7-yl sulfamate)

INCHI for HMDB0250495 (4-Methyl-2-oxo-2H-chromen-7-yl sulfamate)

Structure for HMDB0250495 (4-Methyl-2-oxo-2H-chromen-7-yl sulfamate)

3D Structure for HMDB0250495 (4-Methyl-2-oxo-2H-chromen-7-yl sulfamate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra