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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:40:28 UTC

Update Date

2023-02-21 17:25:24 UTC

HMDB ID

HMDB0036522

Secondary Accession Numbers

HMDB36522

Metabolite Identification

Common Name

Verimol J

Description

Verimol J belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Verimol J has been detected, but not quantified in, fruits. This could make verimol J a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Verimol J.

Structure

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

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   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  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   13                                                            
CONECT    3    4    8                                                       
CONECT    4    3    9                                                       
CONECT    5    7    8                                                       
CONECT    6    9   10                                                       
CONECT    7    1    5   11                                                  
CONECT    8    3    5   10                                                  
CONECT    9    4    6   13                                                  
CONECT   10    6    8   12                                                  
CONECT   11    7                                                            
CONECT   12   10                                                            
CONECT   13    2    9                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0036522
HETATM    1  C1  UNL     1       3.799   2.183   0.485  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.360   0.891   0.810  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.125   0.416   0.356  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.321   1.223  -0.421  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.094   0.746  -0.871  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.350  -0.514  -0.565  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.631  -1.016  -1.031  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.718  -1.041   0.015  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.987   0.363   0.559  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.495  -1.961   1.012  1.00  0.00           O  
HETATM   11  C9  UNL     1       0.468  -1.308   0.214  1.00  0.00           C  
HETATM   12  O3  UNL     1       0.095  -2.588   0.567  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.697  -0.843   0.670  1.00  0.00           C  
HETATM   14  H1  UNL     1       3.333   2.956   1.144  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.623   2.480  -0.558  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.904   2.227   0.681  1.00  0.00           H  
HETATM   17  H4  UNL     1       1.600   2.215  -0.698  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.513   1.381  -1.472  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.039  -0.418  -1.885  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.556  -2.060  -1.428  1.00  0.00           H  
HETATM   21  H8  UNL     1      -3.653  -1.342  -0.507  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.413   0.575   1.465  1.00  0.00           H  
HETATM   23  H10 UNL     1      -4.058   0.516   0.794  1.00  0.00           H  
HETATM   24  H11 UNL     1      -2.762   1.105  -0.264  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.304  -1.589   1.898  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.713  -3.139   1.136  1.00  0.00           H  
HETATM   27  H14 UNL     1       2.349  -1.459   1.284  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   17
CONECT    5    6    6   18
CONECT    6    7   11
CONECT    7    8   19   20
CONECT    8    9   10   21
CONECT    9   22   23   24
CONECT   10   25
CONECT   11   12   13   13
CONECT   12   26
CONECT   13   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-(2-Hydroxy-4-methoxyphenyl)-2-propanol	HMDB

Chemical Formula

C₁₀H₁₄O₃

Average Molecular Weight

182.2164

Monoisotopic Molecular Weight

182.094294314

IUPAC Name

2-(2-hydroxypropyl)-5-methoxyphenol

Traditional Name

2-(2-hydroxypropyl)-5-methoxyphenol

CAS Registry Number

212516-43-3

SMILES

COC1=CC(O)=C(CC(C)O)C=C1

InChI Identifier

InChI=1S/C10H14O3/c1-7(11)5-8-3-4-9(13-2)6-10(8)12/h3-4,6-7,11-12H,5H2,1-2H3

InChI Key

JHAZVELQNMEUTR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Phenylpropane
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Secondary alcohol
Ether
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036522)
Cytoplasm (HMDB: HMDB0036522)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036522)

Source

Exogenous

Food

Food (HMDB: HMDB0036522)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0036522)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0036522)

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	6.07 g/L	ALOGPS
logP	1.12	ALOGPS
logP	1.45	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	9.59	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	50.49 m³·mol⁻¹	ChemAxon
Polarizability	19.48 Å³	ChemAxon
Number of Rings	1	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]+	141.594	31661259
DarkChem	[M-H]-	140.367	31661259
DeepCCS	[M+H]+	142.172	30932474
DeepCCS	[M-H]-	139.247	30932474
DeepCCS	[M-2H]-	175.724	30932474
DeepCCS	[M+Na]+	151.262	30932474
AllCCS	[M+H]+	141.3	32859911
AllCCS	[M+H-H2O]+	137.1	32859911
AllCCS	[M+NH4]+	145.3	32859911
AllCCS	[M+Na]+	146.4	32859911
AllCCS	[M-H]-	141.7	32859911
AllCCS	[M+Na-2H]-	142.7	32859911
AllCCS	[M+HCOO]-	143.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Verimol J	COC1=CC(O)=C(CC(C)O)C=C1	2935.4	Standard polar	33892256
Verimol J	COC1=CC(O)=C(CC(C)O)C=C1	1558.2	Standard non polar	33892256
Verimol J	COC1=CC(O)=C(CC(C)O)C=C1	1640.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Verimol J,1TMS,isomer #1	COC1=CC=C(CC(C)O)C(O[Si](C)(C)C)=C1	1647.5	Semi standard non polar	33892256
Verimol J,1TMS,isomer #2	COC1=CC=C(CC(C)O[Si](C)(C)C)C(O)=C1	1632.4	Semi standard non polar	33892256
Verimol J,2TMS,isomer #1	COC1=CC=C(CC(C)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	1673.9	Semi standard non polar	33892256
Verimol J,1TBDMS,isomer #1	COC1=CC=C(CC(C)O)C(O[Si](C)(C)C(C)(C)C)=C1	1900.4	Semi standard non polar	33892256
Verimol J,1TBDMS,isomer #2	COC1=CC=C(CC(C)O[Si](C)(C)C(C)(C)C)C(O)=C1	1912.8	Semi standard non polar	33892256
Verimol J,2TBDMS,isomer #1	COC1=CC=C(CC(C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	2160.0	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 - Verimol J GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kr-2900000000-165e6c8d2bf1d9d73f2e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Verimol J GC-MS (2 TMS) - 70eV, Positive	splash10-03ki-9144000000-5dc9e57e869575acdf81	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Verimol J 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 - Verimol J 10V, Positive-QTOF	splash10-014i-0900000000-4ff30e22c28c8bc9df9e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol J 20V, Positive-QTOF	splash10-014i-2900000000-0ab2995a4ed18e63d799	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol J 40V, Positive-QTOF	splash10-00le-4900000000-54cf8a3d81850f14157c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol J 10V, Negative-QTOF	splash10-001i-0900000000-0b1ad150c9a313248d35	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol J 20V, Negative-QTOF	splash10-01x0-0900000000-3f109a164c9a61b5fce9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol J 40V, Negative-QTOF	splash10-0ab9-7900000000-0e75fa77197a962d8666	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol J 10V, Negative-QTOF	splash10-001i-0900000000-df9fe2afbd3719aa8d68	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol J 20V, Negative-QTOF	splash10-00dr-0900000000-8de7a2192dd0b43cdc04	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol J 40V, Negative-QTOF	splash10-00fu-5900000000-e081903f7cd63de6da75	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol J 10V, Positive-QTOF	splash10-00m0-0900000000-7739fe1ce4965d864ab4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol J 20V, Positive-QTOF	splash10-00sr-1900000000-84eb4df1eef4bfa1a09b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol J 40V, Positive-QTOF	splash10-052p-9400000000-7ff62a1b2f725c7eb50a	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB015421

KNApSAcK ID

C00058016

Chemspider ID

8830368

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10655013

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Verimol J (HMDB0036522)

MOL for HMDB0036522 (Verimol J)

3D MOL for HMDB0036522 (Verimol J)

3D SDF for HMDB0036522 (Verimol J)

3D-SDF for HMDB0036522 (Verimol J)

PDB for HMDB0036522 (Verimol J)

3D PDB for HMDB0036522 (Verimol J)

SMILES for HMDB0036522 (Verimol J)

INCHI for HMDB0036522 (Verimol J)

Structure for HMDB0036522 (Verimol J)

3D Structure for HMDB0036522 (Verimol J)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra