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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:00:38 UTC

Update Date

2021-09-14 15:00:47 UTC

HMDB ID

HMDB0013970

Secondary Accession Numbers

HMDB13970

Metabolite Identification

Common Name

Dehydroxyzyleuton

Description

Dehydroxyzyleuton is only found in individuals that have used or taken Zileuton. Dehydroxyzyleuton is a metabolite of Zileuton. Dehydroxyzyleuton belongs to the family of Benzothiophenes. These are organic compounds containing a benzene fused to a thiepine ring (a five-member ring with six carbon atoms and one sulfur atom).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 06191310362D          

 15 16  0  0  0  0            999 V2000
    8.3441   -2.8566    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3006   -3.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0631   -4.2350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3006   -4.9495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6506   -3.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8256   -3.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5635   -3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3441   -4.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5635   -3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0631   -2.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8489   -4.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8489   -2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1344   -3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1344   -3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8881   -4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 15  2  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013970

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(NC(N)=O)C1=CC2=CC=CC=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2OS/c1-7(13-11(12)14)10-6-8-4-2-3-5-9(8)15-10/h2-7H,1H3,(H3,12,13,14)

> <INCHI_KEY>
CKVDCQYUEYONIA-UHFFFAOYSA-N

> <FORMULA>
C11H12N2OS

> <MOLECULAR_WEIGHT>
220.291

> <EXACT_MASS>
220.067033706

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.42133324012857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[1-(1-benzothiophen-2-yl)ethyl]urea

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
2.009354562333333

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.175140777473857

> <JCHEM_PKA_STRONGEST_BASIC>
-2.15868209378672

> <JCHEM_POLAR_SURFACE_AREA>
55.120000000000005

> <JCHEM_REFRACTIVITY>
60.19490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(1-benzothiophen-2-yl)ethylurea

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-13         0                                  
HETATM    1  S   UNK     0      15.576  -5.332   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      21.094  -6.572   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0      18.784  -7.905   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      21.094  -9.239   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      18.014  -6.572   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.474  -6.572   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.119  -7.342   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.576  -7.811   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.119  -5.802   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.784  -5.238   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.785  -8.112   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.785  -5.032   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.451  -7.342   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.451  -5.802   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.324  -7.905   0.000  0.00  0.00           C+0
CONECT    1    6    9                                                       
CONECT    2   15                                                            
CONECT    3    5   15                                                       
CONECT    4   15                                                            
CONECT    5    3    6   10                                                  
CONECT    6    1    5    8                                                  
CONECT    7    8    9   11                                                  
CONECT    8    6    7                                                       
CONECT    9    1    7   12                                                  
CONECT   10    5                                                            
CONECT   11    7   13                                                       
CONECT   12    9   14                                                       
CONECT   13   11   14                                                       
CONECT   14   12   13                                                       
CONECT   15    2    3    4                                                  
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0013970
HETATM    1  C1  UNL     1       1.433  -1.419  -2.040  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.658  -0.754  -0.706  1.00  0.00           C  
HETATM    3  N1  UNL     1       2.322   0.516  -0.910  1.00  0.00           N  
HETATM    4  C3  UNL     1       3.568   0.814  -0.305  1.00  0.00           C  
HETATM    5  N2  UNL     1       4.188   2.071  -0.529  1.00  0.00           N  
HETATM    6  O1  UNL     1       4.152  -0.015   0.439  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.360  -0.440  -0.025  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.889  -0.927  -0.290  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.902  -0.471   0.487  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.257  -0.830   0.397  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.185  -0.292   1.248  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.873   0.617   2.232  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.540   0.967   2.316  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.590   0.428   1.458  1.00  0.00           C  
HETATM   15  S1  UNL     1       0.092   0.625   1.281  1.00  0.00           S  
HETATM   16  H1  UNL     1       1.040  -0.712  -2.799  1.00  0.00           H  
HETATM   17  H2  UNL     1       2.427  -1.750  -2.406  1.00  0.00           H  
HETATM   18  H3  UNL     1       0.778  -2.294  -1.974  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.205  -1.438  -0.054  1.00  0.00           H  
HETATM   20  H5  UNL     1       1.869   1.216  -1.513  1.00  0.00           H  
HETATM   21  H6  UNL     1       5.020   2.378   0.020  1.00  0.00           H  
HETATM   22  H7  UNL     1       3.847   2.750  -1.249  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.984  -1.663  -1.124  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.629  -1.535  -0.334  1.00  0.00           H  
HETATM   25  H10 UNL     1      -5.250  -0.566   1.187  1.00  0.00           H  
HETATM   26  H11 UNL     1      -4.596   1.044   2.904  1.00  0.00           H  
HETATM   27  H12 UNL     1      -2.265   1.679   3.079  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    7   19
CONECT    3    4   20
CONECT    4    5    6    6
CONECT    5   21   22
CONECT    7    8    8   15
CONECT    8    9   23
CONECT    9   10   10   14
CONECT   10   11   24
CONECT   11   12   12   25
CONECT   12   13   26
CONECT   13   14   14   27
CONECT   14   15
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Abbott 66193	HMDB
Abbott-66193	HMDB
N-(1-Benzo(b)thien-2-ylethyl)urea	HMDB
N-Dehydroxyzileuton	HMDB
N-[1-(1-Benzothiophen-2-yl)ethyl]carbamimidate	HMDB

Chemical Formula

C₁₁H₁₂N₂OS

Average Molecular Weight

220.291

Monoisotopic Molecular Weight

220.067033706

IUPAC Name

[1-(1-benzothiophen-2-yl)ethyl]urea

Traditional Name

1-(1-benzothiophen-2-yl)ethylurea

CAS Registry Number

Not Available

SMILES

CC(NC(N)=O)C1=CC2=CC=CC=C2S1

InChI Identifier

InChI=1S/C11H12N2OS/c1-7(13-11(12)14)10-6-8-4-2-3-5-9(8)15-10/h2-7H,1H3,(H3,12,13,14)

InChI Key

CKVDCQYUEYONIA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiophenes

Sub Class

1-benzothiophenes

Direct Parent

1-benzothiophenes

Alternative Parents

Substituents

1-benzothiophene
2,3,5-trisubstituted thiophene
Benzenoid
Thiophene
Heteroaromatic compound
Carbonic acid derivative
Urea
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Biological location

Excreta

Urine

Cellular substructure

Macromolecular complex

Blood

Extracellular

Ingestion

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
Water Solubility	0.042 g/L	ALOGPS
logP	10^(2.24) g/L	ALOGPS
logP	10^(2.01) g/L	ChemAxon
logS	10^(-3.7) g/L	ALOGPS
pKa (Strongest Acidic)	15.18	ChemAxon
pKa (Strongest Basic)	-2.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	55.12 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	60.19 m³·mol⁻¹	ChemAxon
Polarizability	23.42 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
DarkChem	[M+H]+	150.307	31661259
DarkChem	[M-H]-	145.136	31661259

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dehydroxyzyleuton	CC(NC(N)=O)C1=CC2=CC=CC=C2S1	3393.4	Standard polar	33892256
Dehydroxyzyleuton	CC(NC(N)=O)C1=CC2=CC=CC=C2S1	1948.5	Standard non polar	33892256
Dehydroxyzyleuton	CC(NC(N)=O)C1=CC2=CC=CC=C2S1	2192.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dehydroxyzyleuton,1TMS,isomer #1	CC(NC(=O)N[Si](C)(C)C)C1=CC2=CC=CC=C2S1	2227.7	Semi standard non polar	33892256
Dehydroxyzyleuton,1TMS,isomer #1	CC(NC(=O)N[Si](C)(C)C)C1=CC2=CC=CC=C2S1	2118.2	Standard non polar	33892256
Dehydroxyzyleuton,1TMS,isomer #1	CC(NC(=O)N[Si](C)(C)C)C1=CC2=CC=CC=C2S1	3083.2	Standard polar	33892256
Dehydroxyzyleuton,1TMS,isomer #2	CC(C1=CC2=CC=CC=C2S1)N(C(N)=O)[Si](C)(C)C	2122.9	Semi standard non polar	33892256
Dehydroxyzyleuton,1TMS,isomer #2	CC(C1=CC2=CC=CC=C2S1)N(C(N)=O)[Si](C)(C)C	2163.3	Standard non polar	33892256
Dehydroxyzyleuton,1TMS,isomer #2	CC(C1=CC2=CC=CC=C2S1)N(C(N)=O)[Si](C)(C)C	3093.8	Standard polar	33892256
Dehydroxyzyleuton,2TMS,isomer #1	CC(C1=CC2=CC=CC=C2S1)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C	2166.9	Semi standard non polar	33892256
Dehydroxyzyleuton,2TMS,isomer #1	CC(C1=CC2=CC=CC=C2S1)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C	2208.2	Standard non polar	33892256
Dehydroxyzyleuton,2TMS,isomer #1	CC(C1=CC2=CC=CC=C2S1)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C	2726.5	Standard polar	33892256
Dehydroxyzyleuton,2TMS,isomer #2	CC(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC2=CC=CC=C2S1	2219.7	Semi standard non polar	33892256
Dehydroxyzyleuton,2TMS,isomer #2	CC(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC2=CC=CC=C2S1	2234.6	Standard non polar	33892256
Dehydroxyzyleuton,2TMS,isomer #2	CC(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC2=CC=CC=C2S1	2863.6	Standard polar	33892256
Dehydroxyzyleuton,3TMS,isomer #1	CC(C1=CC2=CC=CC=C2S1)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2218.7	Semi standard non polar	33892256
Dehydroxyzyleuton,3TMS,isomer #1	CC(C1=CC2=CC=CC=C2S1)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2368.9	Standard non polar	33892256
Dehydroxyzyleuton,3TMS,isomer #1	CC(C1=CC2=CC=CC=C2S1)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2507.4	Standard polar	33892256
Dehydroxyzyleuton,1TBDMS,isomer #1	CC(NC(=O)N[Si](C)(C)C(C)(C)C)C1=CC2=CC=CC=C2S1	2460.3	Semi standard non polar	33892256
Dehydroxyzyleuton,1TBDMS,isomer #1	CC(NC(=O)N[Si](C)(C)C(C)(C)C)C1=CC2=CC=CC=C2S1	2330.6	Standard non polar	33892256
Dehydroxyzyleuton,1TBDMS,isomer #1	CC(NC(=O)N[Si](C)(C)C(C)(C)C)C1=CC2=CC=CC=C2S1	3035.2	Standard polar	33892256
Dehydroxyzyleuton,1TBDMS,isomer #2	CC(C1=CC2=CC=CC=C2S1)N(C(N)=O)[Si](C)(C)C(C)(C)C	2380.0	Semi standard non polar	33892256
Dehydroxyzyleuton,1TBDMS,isomer #2	CC(C1=CC2=CC=CC=C2S1)N(C(N)=O)[Si](C)(C)C(C)(C)C	2356.3	Standard non polar	33892256
Dehydroxyzyleuton,1TBDMS,isomer #2	CC(C1=CC2=CC=CC=C2S1)N(C(N)=O)[Si](C)(C)C(C)(C)C	3139.3	Standard polar	33892256
Dehydroxyzyleuton,2TBDMS,isomer #1	CC(C1=CC2=CC=CC=C2S1)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2648.9	Semi standard non polar	33892256
Dehydroxyzyleuton,2TBDMS,isomer #1	CC(C1=CC2=CC=CC=C2S1)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2620.2	Standard non polar	33892256
Dehydroxyzyleuton,2TBDMS,isomer #1	CC(C1=CC2=CC=CC=C2S1)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2853.1	Standard polar	33892256
Dehydroxyzyleuton,2TBDMS,isomer #2	CC(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC2=CC=CC=C2S1	2666.1	Semi standard non polar	33892256
Dehydroxyzyleuton,2TBDMS,isomer #2	CC(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC2=CC=CC=C2S1	2628.8	Standard non polar	33892256
Dehydroxyzyleuton,2TBDMS,isomer #2	CC(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC2=CC=CC=C2S1	2887.5	Standard polar	33892256
Dehydroxyzyleuton,3TBDMS,isomer #1	CC(C1=CC2=CC=CC=C2S1)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2895.5	Semi standard non polar	33892256
Dehydroxyzyleuton,3TBDMS,isomer #1	CC(C1=CC2=CC=CC=C2S1)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2907.9	Standard non polar	33892256
Dehydroxyzyleuton,3TBDMS,isomer #1	CC(C1=CC2=CC=CC=C2S1)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2792.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydroxyzyleuton GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dl-7920000000-93d33a30235fe8df1f8d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydroxyzyleuton GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydroxyzyleuton 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 - Dehydroxyzyleuton 10V, Positive-QTOF	splash10-00di-1490000000-e81394c9ee08e3371102	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroxyzyleuton 20V, Positive-QTOF	splash10-01t9-4940000000-f9320ec4e9051fdf6748	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroxyzyleuton 40V, Positive-QTOF	splash10-03du-5900000000-5b6cc21ce141df2f0e11	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroxyzyleuton 10V, Negative-QTOF	splash10-004l-4930000000-1a95c48bc0eeaf085889	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroxyzyleuton 20V, Negative-QTOF	splash10-004l-4900000000-30b5b71a1982ec335bc9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroxyzyleuton 40V, Negative-QTOF	splash10-0006-9400000000-188d2b05419327e11417	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroxyzyleuton 10V, Negative-QTOF	splash10-014i-2490000000-2f0c19c421f70873bcbb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroxyzyleuton 20V, Negative-QTOF	splash10-001l-3900000000-ab79160211b09d5adc53	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroxyzyleuton 40V, Negative-QTOF	splash10-001i-0900000000-bdcd601869c6ef1ce5c3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroxyzyleuton 10V, Positive-QTOF	splash10-03k9-0940000000-81bf9d2b9ec5e24c15f1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroxyzyleuton 20V, Positive-QTOF	splash10-03di-0900000000-aff31a9a33ea23cdb631	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroxyzyleuton 40V, Positive-QTOF	splash10-0bt9-1900000000-545b087e657909b8004b	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry	21059682	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

8280407

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10104880

PDB ID

Not Available

ChEBI ID

192798

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

Not Available

Showing metabocard for Dehydroxyzyleuton (HMDB0013970)

MOL for HMDB0013970 (Dehydroxyzyleuton)

3D MOL for HMDB0013970 (Dehydroxyzyleuton)

3D SDF for HMDB0013970 (Dehydroxyzyleuton)

3D-SDF for HMDB0013970 (Dehydroxyzyleuton)

PDB for HMDB0013970 (Dehydroxyzyleuton)

3D PDB for HMDB0013970 (Dehydroxyzyleuton)

SMILES for HMDB0013970 (Dehydroxyzyleuton)

INCHI for HMDB0013970 (Dehydroxyzyleuton)

Structure for HMDB0013970 (Dehydroxyzyleuton)

3D Structure for HMDB0013970 (Dehydroxyzyleuton)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra