Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-10-10 14:46:42 UTC

Update Date

2022-03-07 03:18:13 UTC

HMDB ID

HMDB0182798

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-exo-Hydroxyfenchone

Description

6-exo-Hydroxyfenchone belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. 6-exo-Hydroxyfenchone was found to be an oxidation product of both (+)-fenchone and (-)-fenchone by two human liver microsomal P450 enzymes: CYP2A6 and CYP2B6 (PMID: 17142962 , 17484521 ).

Structure

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

HMDB0182798
     RDKit          3D
6-exo-Hydroxyfenchone
 28 29  0  0  0  0  0  0  0  0999 V2000
    2.1007   -1.0011   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724    0.1071   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218    1.3163   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1049    0.4482   -1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792    1.0233   -2.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1137   -0.0464   -0.4131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2198   -0.4125   -1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106   -1.2342    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6019   -0.3881    1.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2531    0.6736    1.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4637    0.8631    0.7349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5870    0.4011    1.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6367   -1.4376   -1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1412   -0.6777   -1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2025   -1.8473   -0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284    2.1550    0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4487    1.6748   -1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503    1.0522    0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668   -1.2034   -0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104   -0.6984   -2.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8689    0.4874   -1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0366   -1.9560   -0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983   -1.6360    1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -0.9570    1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2624    1.6047    1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5873    0.2484    2.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5596    1.9141    0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8975   -0.4737    1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  9  2  1  0
 11  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  1
 10 25  1  0
 10 26  1  0
 11 27  1  6
 12 28  1  0
M  END

HMDB0182798
     RDKit          3D
6-exo-Hydroxyfenchone
 28 29  0  0  0  0  0  0  0  0999 V2000
    2.1007   -1.0011   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724    0.1071   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218    1.3163   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1049    0.4482   -1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792    1.0233   -2.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1137   -0.0464   -0.4131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2198   -0.4125   -1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106   -1.2342    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6019   -0.3881    1.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2531    0.6736    1.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4637    0.8631    0.7349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5870    0.4011    1.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6367   -1.4376   -1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1412   -0.6777   -1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2025   -1.8473   -0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284    2.1550    0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4487    1.6748   -1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503    1.0522    0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668   -1.2034   -0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104   -0.6984   -2.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8689    0.4874   -1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0366   -1.9560   -0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983   -1.6360    1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -0.9570    1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2624    1.6047    1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5873    0.2484    2.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5596    1.9141    0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8975   -0.4737    1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  9  2  1  0
 11  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  1
 10 25  1  0
 10 26  1  0
 11 27  1  6
 12 28  1  0
M  END

HEADER    PROTEIN                                 19-FEB-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-FEB-20         0                                  
HETATM    1  C   UNK     0    8662.1628659.584   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8664.8258661.123   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0    8662.7008662.662   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8659.4918661.123   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    8665.0098663.163   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8664.0208664.879   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8662.1608664.202   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8660.8268663.432   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8660.8268661.892   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8662.1608661.122   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8663.4938661.892   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8663.4938663.432   0.000  0.00  0.00           C+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3    7   10                                                       
CONECT    4    9                                                            
CONECT    5   12                                                            
CONECT    6   12                                                            
CONECT    7    8   12    3                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10    4                                                  
CONECT   10    9   11    1    3                                             
CONECT   11   10   12    2                                                  
CONECT   12    7   11    5    6                                             
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

COMPND    HMDB0182798
HETATM    1  C1  UNL     1       2.101  -1.001  -0.816  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.272   0.107  -0.248  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.122   1.316  -0.030  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.105   0.448  -1.109  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.179   1.023  -2.174  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.114  -0.046  -0.413  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.220  -0.412  -1.301  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.511  -1.234   0.355  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.602  -0.388   1.011  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.253   0.674   1.656  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.464   0.863   0.735  1.00  0.00           C  
HETATM   12  O2  UNL     1      -2.587   0.401   1.377  1.00  0.00           O  
HETATM   13  H1  UNL     1       1.637  -1.438  -1.724  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.141  -0.678  -1.043  1.00  0.00           H  
HETATM   15  H3  UNL     1       2.202  -1.847  -0.090  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.628   2.155   0.459  1.00  0.00           H  
HETATM   17  H5  UNL     1       2.449   1.675  -1.035  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.050   1.052   0.515  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.867  -1.203  -0.879  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.810  -0.698  -2.299  1.00  0.00           H  
HETATM   21  H9  UNL     1      -2.869   0.487  -1.454  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.037  -1.956  -0.306  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.198  -1.636   1.097  1.00  0.00           H  
HETATM   24  H12 UNL     1       1.222  -0.957   1.680  1.00  0.00           H  
HETATM   25  H13 UNL     1       0.262   1.605   1.870  1.00  0.00           H  
HETATM   26  H14 UNL     1      -0.587   0.248   2.640  1.00  0.00           H  
HETATM   27  H15 UNL     1      -1.560   1.914   0.433  1.00  0.00           H  
HETATM   28  H16 UNL     1      -2.898  -0.474   1.093  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    4    9
CONECT    3   16   17   18
CONECT    4    5    5    6
CONECT    6    7    8   11
CONECT    7   19   20   21
CONECT    8    9   22   23
CONECT    9   10   24
CONECT   10   11   25   26
CONECT   11   12   27
CONECT   12   28
END

HMDB0182798
     RDKit          3D
6-exo-Hydroxyfenchone
 28 29  0  0  0  0  0  0  0  0999 V2000
    2.1007   -1.0011   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724    0.1071   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218    1.3163   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1049    0.4482   -1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792    1.0233   -2.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1137   -0.0464   -0.4131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2198   -0.4125   -1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106   -1.2342    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6019   -0.3881    1.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2531    0.6736    1.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4637    0.8631    0.7349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5870    0.4011    1.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6367   -1.4376   -1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1412   -0.6777   -1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2025   -1.8473   -0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284    2.1550    0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4487    1.6748   -1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503    1.0522    0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668   -1.2034   -0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104   -0.6984   -2.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8689    0.4874   -1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0366   -1.9560   -0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983   -1.6360    1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -0.9570    1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2624    1.6047    1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5873    0.2484    2.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5596    1.9141    0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8975   -0.4737    1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  9  2  1  0
 11  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  1
 10 25  1  0
 10 26  1  0
 11 27  1  6
 12 28  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(+)-(1S,6S)-6-exo-Hydroxyfenchone	HMDB
(1S,4R,6S)-6-Hydroxy-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one	HMDB
6-Hydroxy-1,3,3-trimethyl-2-norbornanone	HMDB
6-Hydroxy-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one	HMDB
6-exo-Hydroxyfenchone	HMDB

Chemical Formula

C₁₀H₁₆O₂

Average Molecular Weight

168.236

Monoisotopic Molecular Weight

168.115029755

IUPAC Name

(1S,4R,6S)-6-hydroxy-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one

Traditional Name

(1S,4R,6S)-6-hydroxy-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one

CAS Registry Number

851210-93-0

SMILES

CC1(C)[C@H]2C[C@H](O)[C@](C)(C2)C1=O

InChI Identifier

InChI=1S/C10H16O2/c1-9(2)6-4-7(11)10(3,5-6)8(9)12/h6-7,11H,4-5H2,1-3H3/t6-,7-,10-/m0/s1

InChI Key

RBJVDSYEMJHFOC-BYULHYEWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Fenchane monoterpenoid
Bicyclic monoterpenoid
Cyclic alcohol
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0182798)

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	1.07	ALOGPS
logP	1.83	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	14.53	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	46.06 m³·mol⁻¹	ChemAxon
Polarizability	18.73 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	143.012	30932474
DeepCCS	[M-H]-	140.617	30932474
DeepCCS	[M-2H]-	173.935	30932474
DeepCCS	[M+Na]+	148.925	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-exo-Hydroxyfenchone	CC1(C)[C@H]2C[C@H](O)[C@](C)(C2)C1=O	1879.4	Standard polar	33892256
6-exo-Hydroxyfenchone	CC1(C)[C@H]2C[C@H](O)[C@](C)(C2)C1=O	1226.5	Standard non polar	33892256
6-exo-Hydroxyfenchone	CC1(C)[C@H]2C[C@H](O)[C@](C)(C2)C1=O	1245.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-exo-Hydroxyfenchone,1TMS,isomer #1	CC1(C)C(=O)[C@@]2(C)C[C@@H]1C[C@@H]2O[Si](C)(C)C	1325.7	Semi standard non polar	33892256
6-exo-Hydroxyfenchone,1TBDMS,isomer #1	CC1(C)C(=O)[C@@]2(C)C[C@@H]1C[C@@H]2O[Si](C)(C)C(C)(C)C	1549.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-exo-Hydroxyfenchone 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 - 6-exo-Hydroxyfenchone 10V, Positive-QTOF	splash10-014i-0900000000-fb04cfc083fd71a68a75	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-exo-Hydroxyfenchone 20V, Positive-QTOF	splash10-014l-3900000000-ecf1f6d47ef220556c8c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-exo-Hydroxyfenchone 40V, Positive-QTOF	splash10-002f-9200000000-532253bb353584e112b1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-exo-Hydroxyfenchone 10V, Negative-QTOF	splash10-014i-0900000000-cb7592114e600c180aec	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-exo-Hydroxyfenchone 20V, Negative-QTOF	splash10-014i-0900000000-e061e99cb6657be4aebe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-exo-Hydroxyfenchone 40V, Negative-QTOF	splash10-014i-0900000000-ff95659e1d3c732d97ca	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

61394285

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101379801

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

Miyazawa M, Gyoubu K: Metabolism of (+)-fenchone by CYP2A6 and CYP2B6 in human liver microsomes. Biol Pharm Bull. 2006 Dec;29(12):2354-8. doi: 10.1248/bpb.29.2354. [PubMed:17142962 ]
Miyazawa M, Gyoubu K: Metabolism of (-)-fenchone by CYP2A6 and CYP2B6 in human liver microsomes. Xenobiotica. 2007 Feb;37(2):194-204. doi: 10.1080/00498250600917256. [PubMed:17484521 ]

Showing metabocard for 6-exo-Hydroxyfenchone (HMDB0182798)

MOL for HMDB0182798 (6-exo-Hydroxyfenchone)

3D MOL for HMDB0182798 (6-exo-Hydroxyfenchone)

3D SDF for HMDB0182798 (6-exo-Hydroxyfenchone)

3D-SDF for HMDB0182798 (6-exo-Hydroxyfenchone)

PDB for HMDB0182798 (6-exo-Hydroxyfenchone)

3D PDB for HMDB0182798 (6-exo-Hydroxyfenchone)

SMILES for HMDB0182798 (6-exo-Hydroxyfenchone)

INCHI for HMDB0182798 (6-exo-Hydroxyfenchone)

Structure for HMDB0182798 (6-exo-Hydroxyfenchone)

3D Structure for HMDB0182798 (6-exo-Hydroxyfenchone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra