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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-06-12 17:33:58 UTC

Update Date

2019-07-23 07:14:35 UTC

HMDB ID

HMDB0060555

Secondary Accession Numbers

HMDB60555

Metabolite Identification

Common Name

4-Hydroxyclonidine

Description

4-Hydroxyclonidine is a metabolite of Clonidine. Clonidine (trade name Kapvay or Nexiclon) is a sympatholytic medication used to treat high blood pressure, ADHD, anxiety/panic disorder, and certain pain conditions. It is classified as a centrally acting Î±2 adrenergic agonist. An alternative hypothesis that has been proposed is that clonidine acts centrally as an imidazoline receptor agonist. (Wikipedia)

Structure

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

  Mrv0541 06191311022D          

 15 16  0  0  0  0            999 V2000
    9.8506   -3.6996    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9927   -3.6996    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2223   -1.6417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4218   -2.8747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8898   -2.7977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0294   -1.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4419   -2.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1361   -2.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4218   -3.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1361   -4.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7072   -4.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1361   -4.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7072   -4.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4218   -5.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4218   -6.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060555

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9Cl2N3O/c10-6-3-5(15)4-7(11)8(6)14-9-12-1-2-13-9/h3-4,15H,1-2H2,(H2,12,13,14)

> <INCHI_KEY>
NTWBRPXHGAXREI-UHFFFAOYSA-N

> <FORMULA>
C9H9Cl2N3O

> <MOLECULAR_WEIGHT>
246.093

> <EXACT_MASS>
245.012267339

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.73050849307276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dichloro-4-[(4,5-dihydro-1H-imidazol-2-yl)amino]phenol

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
1.784589795672351

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.67300568457728

> <JCHEM_PKA_STRONGEST_BASIC>
7.908110910641073

> <JCHEM_POLAR_SURFACE_AREA>
56.650000000000006

> <JCHEM_REFRACTIVITY>
61.069700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenol

> <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 Cl   UNK     0      18.388  -6.906   0.000  0.00  0.00          Cl+0
HETATM    2 Cl   UNK     0      13.053  -6.906   0.000  0.00  0.00          Cl+0
HETATM    3  N   UNK     0      17.215  -3.065   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      15.721  -5.366   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      18.461  -5.222   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      18.721  -2.744   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.491  -4.078   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.054  -4.596   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.721  -6.906   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.054  -7.676   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.387  -7.676   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.054  -9.216   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.387  -9.216   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.721  -9.986   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      15.721 -11.526   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3    6    8                                                       
CONECT    4    8    9                                                       
CONECT    5    7    8                                                       
CONECT    6    3    7                                                       
CONECT    7    5    6                                                       
CONECT    8    3    4    5                                                  
CONECT    9    4   10   11                                                  
CONECT   10    1    9   12                                                  
CONECT   11    2    9   13                                                  
CONECT   12   10   14                                                       
CONECT   13   11   14                                                       
CONECT   14   12   13   15                                                  
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Hydroxyclonidine hydrobromide	HMDB
4-Hydroxyclonidine hydrochloride	HMDB
Para-hydroxyclonidine	HMDB

Chemical Formula

C₉H₉Cl₂N₃O

Average Molecular Weight

246.093

Monoisotopic Molecular Weight

245.012267339

IUPAC Name

3,5-dichloro-4-[(4,5-dihydro-1H-imidazol-2-yl)amino]phenol

Traditional Name

3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenol

CAS Registry Number

Not Available

SMILES

OC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1

InChI Identifier

InChI=1S/C9H9Cl2N3O/c10-6-3-5(15)4-7(11)8(6)14-9-12-1-2-13-9/h3-4,15H,1-2H2,(H2,12,13,14)

InChI Key

NTWBRPXHGAXREI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Dichlorobenzenes

Alternative Parents

Substituents

Aminophenol
P-aminophenol
1,3-dichlorobenzene
3-halophenol
3-chlorophenol
Aniline or substituted anilines
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aryl chloride
Aryl halide
2-imidazoline
Guanidine
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Azacycle
Hydrocarbon derivative
Organopnictogen compound
Organohalogen compound
Organic oxygen compound
Organochloride
Organic nitrogen compound
Organonitrogen compound
Organooxygen 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 (HMDB: HMDB0060555)

Organ

Liver (HMDB: HMDB0060555)
Kidney (HMDB: HMDB0060555)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060555)

Cellular substructure

Cytoplasm (HMDB: HMDB0060555)

Source

Endogenous

Endogenous (HMDB: HMDB0060555)

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
Water Solubility	0.62 g/L	ALOGPS
logP	2.1	ALOGPS
logP	1.78	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	8.67	ChemAxon
pKa (Strongest Basic)	7.91	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	56.65 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	61.07 m³·mol⁻¹	ChemAxon
Polarizability	22.73 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]+	146.701	30932474
DeepCCS	[M-H]-	144.343	30932474
DeepCCS	[M-2H]-	178.819	30932474
DeepCCS	[M+Na]+	153.419	30932474
AllCCS	[M+H]+	150.2	32859911
AllCCS	[M+H-H2O]+	146.2	32859911
AllCCS	[M+NH4]+	153.8	32859911
AllCCS	[M+Na]+	154.9	32859911
AllCCS	[M-H]-	147.3	32859911
AllCCS	[M+Na-2H]-	147.5	32859911
AllCCS	[M+HCOO]-	147.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxyclonidine	OC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1	3709.5	Standard polar	33892256
4-Hydroxyclonidine	OC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1	2363.1	Standard non polar	33892256
4-Hydroxyclonidine	OC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1	2497.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxyclonidine,1TMS,isomer #1	C[Si](C)(C)OC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1	2363.5	Semi standard non polar	33892256
4-Hydroxyclonidine,1TMS,isomer #2	C[Si](C)(C)N(C1=NCCN1)C1=C(Cl)C=C(O)C=C1Cl	2328.3	Semi standard non polar	33892256
4-Hydroxyclonidine,1TMS,isomer #3	C[Si](C)(C)N1CCN=C1NC1=C(Cl)C=C(O)C=C1Cl	2316.4	Semi standard non polar	33892256
4-Hydroxyclonidine,2TMS,isomer #1	C[Si](C)(C)OC1=CC(Cl)=C(N(C2=NCCN2)[Si](C)(C)C)C(Cl)=C1	2347.3	Semi standard non polar	33892256
4-Hydroxyclonidine,2TMS,isomer #1	C[Si](C)(C)OC1=CC(Cl)=C(N(C2=NCCN2)[Si](C)(C)C)C(Cl)=C1	2157.4	Standard non polar	33892256
4-Hydroxyclonidine,2TMS,isomer #1	C[Si](C)(C)OC1=CC(Cl)=C(N(C2=NCCN2)[Si](C)(C)C)C(Cl)=C1	4246.9	Standard polar	33892256
4-Hydroxyclonidine,2TMS,isomer #2	C[Si](C)(C)OC1=CC(Cl)=C(NC2=NCCN2[Si](C)(C)C)C(Cl)=C1	2364.7	Semi standard non polar	33892256
4-Hydroxyclonidine,2TMS,isomer #2	C[Si](C)(C)OC1=CC(Cl)=C(NC2=NCCN2[Si](C)(C)C)C(Cl)=C1	2257.5	Standard non polar	33892256
4-Hydroxyclonidine,2TMS,isomer #2	C[Si](C)(C)OC1=CC(Cl)=C(NC2=NCCN2[Si](C)(C)C)C(Cl)=C1	3682.5	Standard polar	33892256
4-Hydroxyclonidine,2TMS,isomer #3	C[Si](C)(C)N1CCN=C1N(C1=C(Cl)C=C(O)C=C1Cl)[Si](C)(C)C	2233.1	Semi standard non polar	33892256
4-Hydroxyclonidine,2TMS,isomer #3	C[Si](C)(C)N1CCN=C1N(C1=C(Cl)C=C(O)C=C1Cl)[Si](C)(C)C	2244.7	Standard non polar	33892256
4-Hydroxyclonidine,2TMS,isomer #3	C[Si](C)(C)N1CCN=C1N(C1=C(Cl)C=C(O)C=C1Cl)[Si](C)(C)C	3423.3	Standard polar	33892256
4-Hydroxyclonidine,3TMS,isomer #1	C[Si](C)(C)OC1=CC(Cl)=C(N(C2=NCCN2[Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1	2294.5	Semi standard non polar	33892256
4-Hydroxyclonidine,3TMS,isomer #1	C[Si](C)(C)OC1=CC(Cl)=C(N(C2=NCCN2[Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1	2257.8	Standard non polar	33892256
4-Hydroxyclonidine,3TMS,isomer #1	C[Si](C)(C)OC1=CC(Cl)=C(N(C2=NCCN2[Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1	3105.8	Standard polar	33892256
4-Hydroxyclonidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1	2572.0	Semi standard non polar	33892256
4-Hydroxyclonidine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=NCCN1)C1=C(Cl)C=C(O)C=C1Cl	2518.5	Semi standard non polar	33892256
4-Hydroxyclonidine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCN=C1NC1=C(Cl)C=C(O)C=C1Cl	2556.2	Semi standard non polar	33892256
4-Hydroxyclonidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(Cl)=C(N(C2=NCCN2)[Si](C)(C)C(C)(C)C)C(Cl)=C1	2732.7	Semi standard non polar	33892256
4-Hydroxyclonidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(Cl)=C(N(C2=NCCN2)[Si](C)(C)C(C)(C)C)C(Cl)=C1	2597.4	Standard non polar	33892256
4-Hydroxyclonidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(Cl)=C(N(C2=NCCN2)[Si](C)(C)C(C)(C)C)C(Cl)=C1	4269.1	Standard polar	33892256
4-Hydroxyclonidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(Cl)=C(NC2=NCCN2[Si](C)(C)C(C)(C)C)C(Cl)=C1	2784.4	Semi standard non polar	33892256
4-Hydroxyclonidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(Cl)=C(NC2=NCCN2[Si](C)(C)C(C)(C)C)C(Cl)=C1	2675.6	Standard non polar	33892256
4-Hydroxyclonidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(Cl)=C(NC2=NCCN2[Si](C)(C)C(C)(C)C)C(Cl)=C1	3736.0	Standard polar	33892256
4-Hydroxyclonidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCN=C1N(C1=C(Cl)C=C(O)C=C1Cl)[Si](C)(C)C(C)(C)C	2655.0	Semi standard non polar	33892256
4-Hydroxyclonidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCN=C1N(C1=C(Cl)C=C(O)C=C1Cl)[Si](C)(C)C(C)(C)C	2700.6	Standard non polar	33892256
4-Hydroxyclonidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCN=C1N(C1=C(Cl)C=C(O)C=C1Cl)[Si](C)(C)C(C)(C)C	3362.4	Standard polar	33892256
4-Hydroxyclonidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(Cl)=C(N(C2=NCCN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)=C1	2878.7	Semi standard non polar	33892256
4-Hydroxyclonidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(Cl)=C(N(C2=NCCN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)=C1	2863.9	Standard non polar	33892256
4-Hydroxyclonidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(Cl)=C(N(C2=NCCN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)=C1	3221.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxyclonidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00mk-5940000000-4be06ca4ce026e4fa2c2	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxyclonidine GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9161000000-e5dcf0a5c529d1100b3d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxyclonidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxyclonidine 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-Hydroxyclonidine 10V, Positive-QTOF	splash10-0002-1090000000-16e5c2b2ee63a31f9b73	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyclonidine 20V, Positive-QTOF	splash10-0002-2090000000-4f91b65f31249559e767	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyclonidine 40V, Positive-QTOF	splash10-015c-9000000000-8372a955aab609a7e1b8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyclonidine 10V, Negative-QTOF	splash10-0006-0090000000-dee81bd4058741525d62	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyclonidine 20V, Negative-QTOF	splash10-0006-1290000000-b36cad4635bf40c5ea4f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyclonidine 40V, Negative-QTOF	splash10-004i-9760000000-a8d22ae44d9e24793d32	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyclonidine 10V, Negative-QTOF	splash10-0006-0090000000-2c1a9480ba5d21cd71ed	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyclonidine 20V, Negative-QTOF	splash10-001i-9030000000-ffb464c73cac29863a46	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyclonidine 40V, Negative-QTOF	splash10-001i-9000000000-c2fa753da65a4bac80a1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyclonidine 10V, Positive-QTOF	splash10-0002-0090000000-8374181c164a4bab73a2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyclonidine 20V, Positive-QTOF	splash10-0002-0090000000-eb371187f81f7745e414	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyclonidine 40V, Positive-QTOF	splash10-0006-6920000000-55297949e75844d258c5	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

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	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

92660

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

Not Available

Showing metabocard for 4-Hydroxyclonidine (HMDB0060555)

MOL for HMDB0060555 (4-Hydroxyclonidine)

3D MOL for HMDB0060555 (4-Hydroxyclonidine)

3D SDF for HMDB0060555 (4-Hydroxyclonidine)

3D-SDF for HMDB0060555 (4-Hydroxyclonidine)

PDB for HMDB0060555 (4-Hydroxyclonidine)

3D PDB for HMDB0060555 (4-Hydroxyclonidine)

SMILES for HMDB0060555 (4-Hydroxyclonidine)

INCHI for HMDB0060555 (4-Hydroxyclonidine)

Structure for HMDB0060555 (4-Hydroxyclonidine)

3D Structure for HMDB0060555 (4-Hydroxyclonidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra