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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:14:36 UTC

Update Date

2021-09-26 22:59:16 UTC

HMDB ID

HMDB0248794

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Azepexole

Description

Azepexole, also known as b HT-933 or azepoxol, belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom. Based on a literature review very few articles have been published on Azepexole. This compound has been identified in human blood as reported by (PMID: 31557052 ). Azepexole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Azepexole 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


  Mrv1652309112104142D          

 13 14  0  0  0  0            999 V2000
    4.7860    1.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3735    1.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485    1.8011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906    1.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    0.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413    1.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413    2.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    2.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906    2.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566    2.4686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    1.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566    1.1337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533    1.8011    0.0000 N   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248794

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN1CCC2=C(CC1)N=C(N)O2

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N3O/c1-2-12-5-3-7-8(4-6-12)13-9(10)11-7/h2-6H2,1H3,(H2,10,11)

> <INCHI_KEY>
ZNXAJGZPUQOEDZ-UHFFFAOYSA-N

> <FORMULA>
C9H15N3O

> <MOLECULAR_WEIGHT>
181.239

> <EXACT_MASS>
181.121512115

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.251600261682725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-ethyl-4H,5H,6H,7H,8H-[1,3]oxazolo[4,5-d]azepin-2-amine

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.1183387640000001

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.827789559369783

> <JCHEM_PKA_STRONGEST_BASIC>
9.473584021916754

> <JCHEM_POLAR_SURFACE_AREA>
55.290000000000006

> <JCHEM_REFRACTIVITY>
51.707100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-ethyl-4H,5H,7H,8H-[1,3]oxazolo[4,5-d]azepin-2-amine

> <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       8.934   2.028   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.164   3.362   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       6.624   3.362   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       5.956   1.975   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.454   1.632   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.250   2.592   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.250   4.132   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.454   5.092   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.956   4.750   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.786   4.608   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.881   3.362   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.786   2.116   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      -0.659   3.362   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    3                                                       
CONECT   10    7   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    6                                                       
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

COMPND    HMDB0248794
HETATM    1  C1  UNL     1      -3.760  -0.165  -0.466  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.614   0.572   0.157  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.477  -0.302   0.486  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.907  -0.731  -0.734  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.397  -1.443  -0.700  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.547  -0.639  -0.243  1.00  0.00           C  
HETATM    7  N2  UNL     1       2.820  -1.049  -0.374  1.00  0.00           N  
HETATM    8  C6  UNL     1       3.583  -0.074   0.145  1.00  0.00           C  
HETATM    9  N3  UNL     1       5.006  -0.019   0.248  1.00  0.00           N  
HETATM   10  O1  UNL     1       2.788   0.899   0.581  1.00  0.00           O  
HETATM   11  C7  UNL     1       1.551   0.605   0.369  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.313   1.366   0.678  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.660   0.424   1.387  1.00  0.00           C  
HETATM   14  H1  UNL     1      -3.564  -0.345  -1.538  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.863  -1.139   0.079  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.673   0.468  -0.324  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.196   1.278  -0.598  1.00  0.00           H  
HETATM   18  H5  UNL     1      -2.974   1.108   1.071  1.00  0.00           H  
HETATM   19  H6  UNL     1      -0.867   0.083  -1.469  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.647  -1.473  -1.174  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.634  -1.717  -1.775  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.358  -2.424  -0.184  1.00  0.00           H  
HETATM   23  H10 UNL     1       5.556   0.294  -0.564  1.00  0.00           H  
HETATM   24  H11 UNL     1       5.490  -0.284   1.125  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.554   2.160   1.399  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.075   1.742  -0.280  1.00  0.00           H  
HETATM   27  H14 UNL     1      -0.004  -0.206   2.043  1.00  0.00           H  
HETATM   28  H15 UNL     1      -1.319   1.011   2.060  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   13
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   11   11
CONECT    7    8    8
CONECT    8    9   10
CONECT    9   23   24
CONECT   10   11
CONECT   11   12
CONECT   12   13   25   26
CONECT   13   27   28
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Amino-6-ethyl-4,5,7,8-tetrahydro-6H-oxazolo(5,4-D)azepine dihydrochloride	MeSH
b HT-933	MeSH
b-HT 933	MeSH
BHT 933	MeSH
Azepexole, dihydrochloride	MeSH
Azepoxol	MeSH

Chemical Formula

C₉H₁₅N₃O

Average Molecular Weight

181.239

Monoisotopic Molecular Weight

181.121512115

IUPAC Name

6-ethyl-4H,5H,6H,7H,8H-[1,3]oxazolo[4,5-d]azepin-2-amine

Traditional Name

6-ethyl-4H,5H,7H,8H-[1,3]oxazolo[4,5-d]azepin-2-amine

CAS Registry Number

Not Available

SMILES

CCN1CCC2=C(CC1)N=C(N)O2

InChI Identifier

InChI=1S/C9H15N3O/c1-2-12-5-3-7-8(4-6-12)13-9(10)11-7/h2-6H2,1H3,(H2,10,11)

InChI Key

ZNXAJGZPUQOEDZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azepines

Sub Class

Not Available

Direct Parent

Azepines

Alternative Parents

Substituents

Azepine
Aralkylamine
Azole
Oxazole
Heteroaromatic compound
Tertiary amine
Tertiary aliphatic amine
Azacycle
Oxacycle
Hydrocarbon derivative
Amine
Primary amine
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen 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)

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	0.7	ALOGPS
logP	0.12	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	14.83	ChemAxon
pKa (Strongest Basic)	9.47	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.29 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	51.71 m³·mol⁻¹	ChemAxon
Polarizability	20.25 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]+	144.379	30932474
DeepCCS	[M-H]-	141.942	30932474
DeepCCS	[M-2H]-	177.692	30932474
DeepCCS	[M+Na]+	152.996	30932474
AllCCS	[M+H]+	139.7	32859911
AllCCS	[M+H-H2O]+	135.4	32859911
AllCCS	[M+NH4]+	143.8	32859911
AllCCS	[M+Na]+	145.0	32859911
AllCCS	[M-H]-	144.3	32859911
AllCCS	[M+Na-2H]-	145.0	32859911
AllCCS	[M+HCOO]-	145.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Azepexole	CCN1CCC2=C(CC1)N=C(N)O2	2561.2	Standard polar	33892256
Azepexole	CCN1CCC2=C(CC1)N=C(N)O2	1609.5	Standard non polar	33892256
Azepexole	CCN1CCC2=C(CC1)N=C(N)O2	1730.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Azepexole,1TMS,isomer #1	CCN1CCC2=C(CC1)OC(N[Si](C)(C)C)=N2	1832.9	Semi standard non polar	33892256
Azepexole,1TMS,isomer #1	CCN1CCC2=C(CC1)OC(N[Si](C)(C)C)=N2	1801.3	Standard non polar	33892256
Azepexole,1TMS,isomer #1	CCN1CCC2=C(CC1)OC(N[Si](C)(C)C)=N2	2715.3	Standard polar	33892256
Azepexole,2TMS,isomer #1	CCN1CCC2=C(CC1)OC(N([Si](C)(C)C)[Si](C)(C)C)=N2	1843.2	Semi standard non polar	33892256
Azepexole,2TMS,isomer #1	CCN1CCC2=C(CC1)OC(N([Si](C)(C)C)[Si](C)(C)C)=N2	1932.9	Standard non polar	33892256
Azepexole,2TMS,isomer #1	CCN1CCC2=C(CC1)OC(N([Si](C)(C)C)[Si](C)(C)C)=N2	2563.8	Standard polar	33892256
Azepexole,1TBDMS,isomer #1	CCN1CCC2=C(CC1)OC(N[Si](C)(C)C(C)(C)C)=N2	2009.2	Semi standard non polar	33892256
Azepexole,1TBDMS,isomer #1	CCN1CCC2=C(CC1)OC(N[Si](C)(C)C(C)(C)C)=N2	2080.8	Standard non polar	33892256
Azepexole,1TBDMS,isomer #1	CCN1CCC2=C(CC1)OC(N[Si](C)(C)C(C)(C)C)=N2	2812.8	Standard polar	33892256
Azepexole,2TBDMS,isomer #1	CCN1CCC2=C(CC1)OC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2	2225.2	Semi standard non polar	33892256
Azepexole,2TBDMS,isomer #1	CCN1CCC2=C(CC1)OC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2	2469.7	Standard non polar	33892256
Azepexole,2TBDMS,isomer #1	CCN1CCC2=C(CC1)OC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2	2678.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Azepexole GC-MS (Non-derivatized) - 70eV, Positive	splash10-0100-3900000000-57a8d566b672267a733b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Azepexole 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 - Azepexole 10V, Positive-QTOF	splash10-001i-0900000000-33f41d90259bfe19cfab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azepexole 20V, Positive-QTOF	splash10-001i-0900000000-da42d021c26103864c6c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azepexole 40V, Positive-QTOF	splash10-08fr-5900000000-3b344c722bf6c23aee7c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azepexole 10V, Negative-QTOF	splash10-001i-0900000000-16f03c31cebff8a7b59d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azepexole 20V, Negative-QTOF	splash10-001i-0900000000-6b26b1154c272b09da5d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azepexole 40V, Negative-QTOF	splash10-0006-8900000000-d3ac6905a010a9e1b210	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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	¹³C 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	¹³C NMR Spectrum (1D, 300 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	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	¹H NMR Spectrum (1D, 600 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	¹³C NMR Spectrum (1D, 700 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, 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	¹³C NMR Spectrum (1D, 900 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

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

2190

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2277

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 Azepexole (HMDB0248794)

MOL for HMDB0248794 (Azepexole)

3D MOL for HMDB0248794 (Azepexole)

3D SDF for HMDB0248794 (Azepexole)

3D-SDF for HMDB0248794 (Azepexole)

PDB for HMDB0248794 (Azepexole)

3D PDB for HMDB0248794 (Azepexole)

SMILES for HMDB0248794 (Azepexole)

INCHI for HMDB0248794 (Azepexole)

Structure for HMDB0248794 (Azepexole)

3D Structure for HMDB0248794 (Azepexole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra