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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:59:47 UTC

Update Date

2023-02-21 17:24:34 UTC

HMDB ID

HMDB0035056

Secondary Accession Numbers

HMDB35056

Metabolite Identification

Common Name

1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol

Description

1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol, also known as isomethoxyhydroxyphenylglycol or isomhpg, 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. 1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol has been detected, but not quantified in, herbs and spices. This could make 1-(3-hydroxy-4-methoxyphenyl)-1,2-ethanediol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol.

Structure

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


  Mrv0541 05061308132D          

 13 13  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  1  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035056

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C(C=C1)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O4/c1-13-9-3-2-6(4-7(9)11)8(12)5-10/h2-4,8,10-12H,5H2,1H3

> <INCHI_KEY>
FBDKAIYPFAFJHV-UHFFFAOYSA-N

> <FORMULA>
C9H12O4

> <MOLECULAR_WEIGHT>
184.1892

> <EXACT_MASS>
184.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.475245499937436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-hydroxy-4-methoxyphenyl)ethane-1,2-diol

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
0.11432451933333344

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.766079043120868

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.790264821733588

> <JCHEM_PKA_STRONGEST_BASIC>
-2.978137658241508

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
47.280499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-hydroxy-4-methoxyphenyl)ethane-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$

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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   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  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   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  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.667  -3.080   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   13                                                            
CONECT    2    3    6                                                       
CONECT    3    2    9                                                       
CONECT    4    6    7                                                       
CONECT    5    8   10                                                       
CONECT    6    2    4    8                                                  
CONECT    7    4    9   11                                                  
CONECT    8    5    6   12                                                  
CONECT    9    3    7   13                                                  
CONECT   10    5                                                            
CONECT   11    7                                                            
CONECT   12    8                                                            
CONECT   13    1    9                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Isomethoxyhydroxyphenylglycol	HMDB
Isohydroxymethoxyphenylglycol	HMDB
4-Methoxy-3-hydroxyphenylethylene glycol	HMDB
IsoMHPG	HMDB

Chemical Formula

C₉H₁₂O₄

Average Molecular Weight

184.1892

Monoisotopic Molecular Weight

184.073558872

IUPAC Name

1-(3-hydroxy-4-methoxyphenyl)ethane-1,2-diol

Traditional Name

1-(3-hydroxy-4-methoxyphenyl)ethane-1,2-diol

CAS Registry Number

213466-88-7

SMILES

COC1=C(O)C=C(C=C1)C(O)CO

InChI Identifier

InChI=1S/C9H12O4/c1-13-9-3-2-6(4-7(9)11)8(12)5-10/h2-4,8,10-12H,5H2,1H3

InChI Key

FBDKAIYPFAFJHV-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
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
1,2-diol
Secondary alcohol
Ether
Aromatic alcohol
Primary alcohol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen 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: HMDB0035056)
Cytoplasm (HMDB: HMDB0035056)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035056)

Source

Exogenous

Exogenous (HMDB: HMDB0035056)

Food

Food (HMDB: HMDB0035056)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0035056)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0035056)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	97 - 98 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	81050 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	9.67 g/L	ALOGPS
logP	-0.33	ALOGPS
logP	0.11	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	9.79	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.92 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	47.28 m³·mol⁻¹	ChemAxon
Polarizability	18.48 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]+	141.31	31661259
DarkChem	[M-H]-	138.338	31661259
DeepCCS	[M+H]+	138.671	30932474
DeepCCS	[M-H]-	136.007	30932474
DeepCCS	[M-2H]-	171.998	30932474
DeepCCS	[M+Na]+	147.536	30932474
AllCCS	[M+H]+	141.4	32859911
AllCCS	[M+H-H2O]+	137.2	32859911
AllCCS	[M+NH4]+	145.3	32859911
AllCCS	[M+Na]+	146.5	32859911
AllCCS	[M-H]-	139.8	32859911
AllCCS	[M+Na-2H]-	140.7	32859911
AllCCS	[M+HCOO]-	141.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	2.31 minutes	32390414
Predicted by Siyang on May 30, 2022	9.2301 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.06 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	63.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1064.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	265.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	89.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	162.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	51.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	265.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	283.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	241.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	630.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	128.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	853.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	185.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	217.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	487.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	314.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	167.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol	COC1=C(O)C=C(C=C1)C(O)CO	3143.4	Standard polar	33892256
1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol	COC1=C(O)C=C(C=C1)C(O)CO	1761.6	Standard non polar	33892256
1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol	COC1=C(O)C=C(C=C1)C(O)CO	1685.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol,1TMS,isomer #1	COC1=CC=C(C(O)CO)C=C1O[Si](C)(C)C	1792.7	Semi standard non polar	33892256
1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol,1TMS,isomer #2	COC1=CC=C(C(CO)O[Si](C)(C)C)C=C1O	1764.9	Semi standard non polar	33892256
1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol,1TMS,isomer #3	COC1=CC=C(C(O)CO[Si](C)(C)C)C=C1O	1793.6	Semi standard non polar	33892256
1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol,2TMS,isomer #1	COC1=CC=C(C(CO)O[Si](C)(C)C)C=C1O[Si](C)(C)C	1781.6	Semi standard non polar	33892256
1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol,2TMS,isomer #2	COC1=CC=C(C(O)CO[Si](C)(C)C)C=C1O[Si](C)(C)C	1813.3	Semi standard non polar	33892256
1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol,2TMS,isomer #3	COC1=CC=C(C(CO[Si](C)(C)C)O[Si](C)(C)C)C=C1O	1775.6	Semi standard non polar	33892256
1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol,3TMS,isomer #1	COC1=CC=C(C(CO[Si](C)(C)C)O[Si](C)(C)C)C=C1O[Si](C)(C)C	1779.1	Semi standard non polar	33892256
1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol,1TBDMS,isomer #1	COC1=CC=C(C(O)CO)C=C1O[Si](C)(C)C(C)(C)C	2037.1	Semi standard non polar	33892256
1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol,1TBDMS,isomer #2	COC1=CC=C(C(CO)O[Si](C)(C)C(C)(C)C)C=C1O	2012.9	Semi standard non polar	33892256
1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol,1TBDMS,isomer #3	COC1=CC=C(C(O)CO[Si](C)(C)C(C)(C)C)C=C1O	2033.7	Semi standard non polar	33892256
1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol,2TBDMS,isomer #1	COC1=CC=C(C(CO)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2257.0	Semi standard non polar	33892256
1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol,2TBDMS,isomer #2	COC1=CC=C(C(O)CO[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2287.4	Semi standard non polar	33892256
1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol,2TBDMS,isomer #3	COC1=CC=C(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1O	2254.5	Semi standard non polar	33892256
1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol,3TBDMS,isomer #1	COC1=CC=C(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2463.7	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 - 1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-2900000000-af4e961c7afa128f8684	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol GC-MS (3 TMS) - 70eV, Positive	splash10-0079-7149000000-ec9fa3d815a77febed45	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol 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 - 1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol 10V, Positive-QTOF	splash10-000i-0900000000-a45fdc259503612af515	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol 20V, Positive-QTOF	splash10-00kr-0900000000-f66bc0b967e99e7f6174	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol 40V, Positive-QTOF	splash10-0fka-4900000000-24b846d3e3e579d797e4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol 10V, Negative-QTOF	splash10-001i-0900000000-8e1906355852432839ba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol 20V, Negative-QTOF	splash10-060r-1900000000-8acc7fa9ee0452288fe7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol 40V, Negative-QTOF	splash10-0a4i-6900000000-d20fd862be969f90cbdb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol 10V, Positive-QTOF	splash10-00kr-0900000000-cfc37e9147dfb9ba7123	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol 20V, Positive-QTOF	splash10-056r-2900000000-59428c4fbe70aa5a3ab6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol 40V, Positive-QTOF	splash10-0udi-9200000000-56754d0d01221c8ed25f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol 10V, Negative-QTOF	splash10-00si-0900000000-f938d40a9aebd9eb4c99	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol 20V, Negative-QTOF	splash10-05tp-2900000000-52a820cb150342084041	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol 40V, Negative-QTOF	splash10-0536-8900000000-7a5d14446d6cfba010df	2021-09-25	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

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

FDB013678

KNApSAcK ID

Not Available

Chemspider ID

149026

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

170451

PDB ID

Not Available

ChEBI ID

125412

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1847381

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 1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol (HMDB0035056)

MOL for HMDB0035056 (1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol)

3D MOL for HMDB0035056 (1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol)

3D SDF for HMDB0035056 (1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol)

3D-SDF for HMDB0035056 (1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol)

PDB for HMDB0035056 (1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol)

3D PDB for HMDB0035056 (1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol)

SMILES for HMDB0035056 (1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol)

INCHI for HMDB0035056 (1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol)

Structure for HMDB0035056 (1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol)

3D Structure for HMDB0035056 (1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra