MiMeDB: Showing metabocard for (3-phenoxyphenyl)methanol (MMDBc0054061)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 22:49:29 UTC

Update Date

2022-09-01 02:26:53 UTC

MiMeDB ID

MMDBc0054061

Metabolite Identification

Common Name

(3-phenoxyphenyl)methanol

Description

Structure

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


  Mrv0541 05031419002D          

 15 16  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054061

> <DATABASE_NAME>
MIME

> <SMILES>
OCC1=CC(OC2=CC=CC=C2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2

> <INCHI_KEY>
KGANAERDZBAECK-UHFFFAOYSA-N

> <FORMULA>
C13H12O2

> <MOLECULAR_WEIGHT>
200.2332

> <EXACT_MASS>
200.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.45849715889461

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-phenoxyphenyl)methanol

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.7061832316666665

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.90959471928823

> <JCHEM_PKA_STRONGEST_BASIC>
-2.838343269783328

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
59.11470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-phenoxybenzyl alcohol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1    7                                                       
CONECT    4    5    8                                                       
CONECT    5    4   11                                                       
CONECT    6    2   12                                                       
CONECT    7    3   12                                                       
CONECT    8    4   13                                                       
CONECT    9   11   13                                                       
CONECT   10   11   14                                                       
CONECT   11    5    9   10                                                  
CONECT   12    6    7   15                                                  
CONECT   13    8    9   15                                                  
CONECT   14   10                                                            
CONECT   15   12   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0245967
HETATM    1  O1  UNL     1      -4.451   0.011  -1.658  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.130   0.664  -0.479  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.910  -0.030   0.067  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.051  -1.100   0.923  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.926  -1.724   1.414  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.657  -1.306   1.071  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.474  -0.244   0.221  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.653   0.282  -0.207  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.966   0.269  -0.207  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.811  -0.578   0.464  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.172  -0.442   0.345  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.748   0.534  -0.438  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.930   1.401  -1.125  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.583   1.257  -1.000  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.654   0.372  -0.263  1.00  0.00           C  
HETATM   16  H1  UNL     1      -4.929   0.632  -2.266  1.00  0.00           H  
HETATM   17  H2  UNL     1      -3.807   1.697  -0.772  1.00  0.00           H  
HETATM   18  H3  UNL     1      -4.913   0.657   0.274  1.00  0.00           H  
HETATM   19  H4  UNL     1      -4.020  -1.447   1.207  1.00  0.00           H  
HETATM   20  H5  UNL     1      -2.034  -2.572   2.093  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.219  -1.811   1.468  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.400  -1.369   1.098  1.00  0.00           H  
HETATM   23  H8  UNL     1       4.866  -1.112   0.875  1.00  0.00           H  
HETATM   24  H9  UNL     1       5.827   0.604  -0.502  1.00  0.00           H  
HETATM   25  H10 UNL     1       4.405   2.162  -1.736  1.00  0.00           H  
HETATM   26  H11 UNL     1       1.967   1.970  -1.565  1.00  0.00           H  
HETATM   27  H12 UNL     1      -1.591   1.223  -0.943  1.00  0.00           H  
CONECT    1    2   16
CONECT    2    3   17   18
CONECT    3    4    4   15
CONECT    4    5   19
CONECT    5    6    6   20
CONECT    6    7   21
CONECT    7    8   15   15
CONECT    8    9
CONECT    9   10   10   14
CONECT   10   11   22
CONECT   11   12   12   23
CONECT   12   13   24
CONECT   13   14   14   25
CONECT   14   26
CONECT   15   27
END

Synonyms

Not Available

Chemical Formula

C₁₃H₁₂O₂

Average Molecular Weight

200.2332

Monoisotopic Molecular Weight

200.083729628

IUPAC Name

(3-phenoxyphenyl)methanol

Traditional Name

3-phenoxybenzyl alcohol

CAS Registry Number

Not Available

SMILES

OCC1=CC(OC2=CC=CC=C2)=CC=C1

InChI Identifier

InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2

InChI Key

KGANAERDZBAECK-UHFFFAOYSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.05 g/L	ALOGPS
logP	3	ALOGPS
logP	2.71	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	14.91	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	59.11 m³·mol⁻¹	ChemAxon
Polarizability	21.46 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-008l-3900000000-e5f6cd9a11456aee5b03	2021-09-24	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0uyi-4900000000-5d60178a3eb4dc964f64	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0089-0900000000-83a255c0f0b21a93a1e6	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-001i-0900000000-65e8aac5e9605eb7202a	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-001i-0900000000-ae500ba0c4f0e617d263	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-00e9-0900000000-bb8f2db2531466f0eae9	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0089-0900000000-4ac098394b0e1c7c79a1	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0f89-0900000000-a75d631a8632d9f4b1ac	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-014i-9000000000-61cbd36354fa99b5cb08	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0089-0900000000-9f973f8f4c417e4c44a0	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0089-0900000000-8665f3a5f6e9edb1bc93	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0190000000-94ce37e4ce12a90b6daf	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-2690000000-78d7b782f9c193cc8977	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pb9-9400000000-8292d5bad0efe9851573	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-e003d03151652712e6a9	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kb-1900000000-d44cafa56bf610231aad	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-37d46948fbe5d180ab0b	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-1290000000-33fef5596b7189bf0f5e	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f89-4960000000-bbba598aef85c261e580	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00pi-9600000000-5c465e4f53fe0d004510	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-07491cf1f02557b69fb8	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0007-9800000000-a8325568ca273fde7cfe	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-debd9beed790a9bc91ab	2021-10-12	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0udi-9630000000-6ef0217ed77aee75c5aa	2014-10-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, experimental)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 22.53 MHz, CDCl₃, experimental)		Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
	Proteobacteria	2

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

Not Available

References

Synthesis Reference

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 (3-phenoxyphenyl)methanol (MMDBc0054061)

MOL for #<Metabolite:0x00007f0913c14670>

3D MOL for #<Metabolite:0x00007f0913c14670>

3D SDF for #<Metabolite:0x00007f0913c14670>

3D-SDF for #<Metabolite:0x00007f0913c14670>

PDB for #<Metabolite:0x00007f0913c14670>

3D PDB for #<Metabolite:0x00007f0913c14670>

SMILES for #<Metabolite:0x00007f0913c14670>

INCHI for #<Metabolite:0x00007f0913c14670>

Structure for #<Metabolite:0x00007f0913c14670>

3D Structure for #<Metabolite:0x00007f0913c14670>