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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:34:59 UTC

Update Date

2022-03-07 02:57:07 UTC

HMDB ID

HMDB0041665

Secondary Accession Numbers

HMDB41665

Metabolite Identification

Common Name

3-Hydroxy-4-methoxyphenyllactic acid

Description

3-Hydroxy-4-methoxyphenyllactic acid belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. Based on a literature review very few articles have been published on 3-Hydroxy-4-methoxyphenyllactic acid.

Structure

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


  Mrv0541 02271201332D          

 15 15  0  0  0  0            999 V2000
   -0.8097    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041665

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(CC(O)C(O)=O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O5/c1-15-9-3-2-6(4-7(9)11)5-8(12)10(13)14/h2-4,8,11-12H,5H2,1H3,(H,13,14)

> <INCHI_KEY>
UIQJPTIJLALAGB-UHFFFAOYSA-N

> <FORMULA>
C10H12O5

> <MOLECULAR_WEIGHT>
212.1993

> <EXACT_MASS>
212.068473494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
20.678231609306195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.7232602623333333

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.89770667487777

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3720154215010756

> <JCHEM_PKA_STRONGEST_BASIC>
-3.835755520554618

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
51.9029

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  O   UNK     0      -1.511   3.850   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.178   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.156   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.156   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.490   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.490   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.156  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.178   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.178   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.178   6.160   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.511   6.930   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.156   6.930   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.156  -2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.490  -3.080   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.511  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   15                                                  
CONECT    9    8    4                                                       
CONECT   10    2   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    7   14                                                       
CONECT   14   13                                                            
CONECT   15    8                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0041665
HETATM    1  C1  UNL     1       4.286   0.313  -0.885  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.343   0.908  -0.013  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.055   0.413   0.117  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.704  -0.690  -0.635  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.427  -1.184  -0.509  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.522  -0.619   0.340  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.863  -1.203   0.445  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.824  -0.699  -0.577  1.00  0.00           C  
HETATM    9  O2  UNL     1      -4.094  -1.298  -0.416  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.965   0.752  -0.463  1.00  0.00           C  
HETATM   11  O3  UNL     1      -4.063   1.250  -0.162  1.00  0.00           O  
HETATM   12  O4  UNL     1      -1.887   1.568  -0.688  1.00  0.00           O  
HETATM   13  C9  UNL     1      -0.111   0.492   1.073  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.160   1.016   0.975  1.00  0.00           C  
HETATM   15  O5  UNL     1       1.534   2.129   1.724  1.00  0.00           O  
HETATM   16  H1  UNL     1       4.471  -0.752  -0.649  1.00  0.00           H  
HETATM   17  H2  UNL     1       3.869   0.411  -1.914  1.00  0.00           H  
HETATM   18  H3  UNL     1       5.248   0.858  -0.785  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.431  -1.160  -1.316  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.127  -2.051  -1.090  1.00  0.00           H  
HETATM   21  H6  UNL     1      -2.213  -0.999   1.500  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.817  -2.331   0.410  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.449  -1.024  -1.583  1.00  0.00           H  
HETATM   24  H9  UNL     1      -4.038  -2.185  -0.836  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.850   2.556  -0.611  1.00  0.00           H  
HETATM   26  H11 UNL     1      -0.852   0.944   1.752  1.00  0.00           H  
HETATM   27  H12 UNL     1       0.894   2.587   2.360  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4    4   14
CONECT    4    5   19
CONECT    5    6    6   20
CONECT    6    7   13
CONECT    7    8   21   22
CONECT    8    9   10   23
CONECT    9   24
CONECT   10   11   11   12
CONECT   12   25
CONECT   13   14   14   26
CONECT   14   15
CONECT   15   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Hydroxy-4-methoxyphenyllactate	Generator
2-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoate	HMDB

Chemical Formula

C₁₀H₁₂O₅

Average Molecular Weight

212.1993

Monoisotopic Molecular Weight

212.068473494

IUPAC Name

2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid

Traditional Name

2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

COC1=CC=C(CC(O)C(O)=O)C=C1O

InChI Identifier

InChI=1S/C10H12O5/c1-15-9-3-2-6(4-7(9)11)5-8(12)10(13)14/h2-4,8,11-12H,5H2,1H3,(H,13,14)

InChI Key

UIQJPTIJLALAGB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Phenylpropanoic acids

Sub Class

Not Available

Direct Parent

Phenylpropanoic acids

Alternative Parents

Substituents

3-phenylpropanoic-acid
Methoxyphenol
Phenol ether
Phenoxy compound
Methoxybenzene
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Monocyclic benzene moiety
Hydroxy acid
Benzenoid
Alpha-hydroxy acid
Secondary alcohol
Ether
Carboxylic acid
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Alcohol
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (HMDB: HMDB0041665)

Excreta

Biofluid or Excreta

Urine (PMID: 19415668)

Cellular substructure

Extracellular (HMDB: HMDB0041665)
Cytoplasm (HMDB: HMDB0041665)

Source

Exogenous

Food

Food (HMDB: HMDB0041665)

Endogenous

Plant

Plant (HMDB: HMDB0041665)

Not Available

Nutrient (HMDB: HMDB0041665)

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	4.63 g/L	ALOGPS
logP	1.09	ALOGPS
logP	0.72	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	3.37	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	51.9 m³·mol⁻¹	ChemAxon
Polarizability	20.68 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]+	150.495	31661259
DarkChem	[M-H]-	148.819	31661259
DeepCCS	[M+H]+	145.087	30932474
DeepCCS	[M-H]-	142.729	30932474
DeepCCS	[M-2H]-	177.372	30932474
DeepCCS	[M+Na]+	152.88	30932474
AllCCS	[M+H]+	147.7	32859911
AllCCS	[M+H-H2O]+	143.8	32859911
AllCCS	[M+NH4]+	151.4	32859911
AllCCS	[M+Na]+	152.5	32859911
AllCCS	[M-H]-	146.1	32859911
AllCCS	[M+Na-2H]-	146.6	32859911
AllCCS	[M+HCOO]-	147.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxy-4-methoxyphenyllactic acid	COC1=CC=C(CC(O)C(O)=O)C=C1O	3528.2	Standard polar	33892256
3-Hydroxy-4-methoxyphenyllactic acid	COC1=CC=C(CC(O)C(O)=O)C=C1O	1914.7	Standard non polar	33892256
3-Hydroxy-4-methoxyphenyllactic acid	COC1=CC=C(CC(O)C(O)=O)C=C1O	1911.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxy-4-methoxyphenyllactic acid,1TMS,isomer #1	COC1=CC=C(CC(O[Si](C)(C)C)C(=O)O)C=C1O	1977.7	Semi standard non polar	33892256
3-Hydroxy-4-methoxyphenyllactic acid,1TMS,isomer #2	COC1=CC=C(CC(O)C(=O)O[Si](C)(C)C)C=C1O	1914.9	Semi standard non polar	33892256
3-Hydroxy-4-methoxyphenyllactic acid,1TMS,isomer #3	COC1=CC=C(CC(O)C(=O)O)C=C1O[Si](C)(C)C	1959.3	Semi standard non polar	33892256
3-Hydroxy-4-methoxyphenyllactic acid,2TMS,isomer #1	COC1=CC=C(CC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1O	1964.7	Semi standard non polar	33892256
3-Hydroxy-4-methoxyphenyllactic acid,2TMS,isomer #2	COC1=CC=C(CC(O[Si](C)(C)C)C(=O)O)C=C1O[Si](C)(C)C	1986.4	Semi standard non polar	33892256
3-Hydroxy-4-methoxyphenyllactic acid,2TMS,isomer #3	COC1=CC=C(CC(O)C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	1980.2	Semi standard non polar	33892256
3-Hydroxy-4-methoxyphenyllactic acid,3TMS,isomer #1	COC1=CC=C(CC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	1998.5	Semi standard non polar	33892256
3-Hydroxy-4-methoxyphenyllactic acid,1TBDMS,isomer #1	COC1=CC=C(CC(O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1O	2256.7	Semi standard non polar	33892256
3-Hydroxy-4-methoxyphenyllactic acid,1TBDMS,isomer #2	COC1=CC=C(CC(O)C(=O)O[Si](C)(C)C(C)(C)C)C=C1O	2185.2	Semi standard non polar	33892256
3-Hydroxy-4-methoxyphenyllactic acid,1TBDMS,isomer #3	COC1=CC=C(CC(O)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	2227.2	Semi standard non polar	33892256
3-Hydroxy-4-methoxyphenyllactic acid,2TBDMS,isomer #1	COC1=CC=C(CC(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1O	2473.1	Semi standard non polar	33892256
3-Hydroxy-4-methoxyphenyllactic acid,2TBDMS,isomer #2	COC1=CC=C(CC(O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	2490.3	Semi standard non polar	33892256
3-Hydroxy-4-methoxyphenyllactic acid,2TBDMS,isomer #3	COC1=CC=C(CC(O)C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2469.3	Semi standard non polar	33892256
3-Hydroxy-4-methoxyphenyllactic acid,3TBDMS,isomer #1	COC1=CC=C(CC(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2684.7	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 - 3-Hydroxy-4-methoxyphenyllactic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-014v-3900000000-2e69fbe2fdfcde38883d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-4-methoxyphenyllactic acid GC-MS (3 TMS) - 70eV, Positive	splash10-03ki-9135400000-788880f6a786ba71175d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-4-methoxyphenyllactic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-4-methoxyphenyllactic acid 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 - 3-Hydroxy-4-methoxyphenyllactic acid 10V, Positive-QTOF	splash10-01p2-0930000000-98d292c4a943dea3ddaf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-methoxyphenyllactic acid 20V, Positive-QTOF	splash10-00ks-0900000000-abc24215c4e7d3d872ca	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-methoxyphenyllactic acid 40V, Positive-QTOF	splash10-05g1-6900000000-bbeaf03097ac828f1869	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-methoxyphenyllactic acid 10V, Negative-QTOF	splash10-03di-2590000000-9d2ebaa0effd0637e517	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-methoxyphenyllactic acid 20V, Negative-QTOF	splash10-01bl-2910000000-da1f20ef87a04eb84975	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-methoxyphenyllactic acid 40V, Negative-QTOF	splash10-00di-5900000000-95f7f3507d03e35f237b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-methoxyphenyllactic acid 10V, Negative-QTOF	splash10-03di-4190000000-8fe047b6a5125c101f17	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-methoxyphenyllactic acid 20V, Negative-QTOF	splash10-00di-9600000000-8174c1dc5113e9c2eab1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-methoxyphenyllactic acid 40V, Negative-QTOF	splash10-00di-5900000000-5c7d375e47469632dfa0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-methoxyphenyllactic acid 10V, Positive-QTOF	splash10-029i-0920000000-853dcf32c4b3204d6637	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-methoxyphenyllactic acid 20V, Positive-QTOF	splash10-000i-1900000000-aaea046d94a5ede84480	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-methoxyphenyllactic acid 40V, Positive-QTOF	splash10-000i-6900000000-0d16a04ef759f06a67f6	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)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 976	19415668	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

FDB029823

KNApSAcK ID

Not Available

Chemspider ID

35015214

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21677754

PDB ID

Not Available

ChEBI ID

174083

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

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

Enzymes

Enzyme Details

1. Sulfotransferase family cytosolic 2B member 1

General function:: Involved in sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of many hormones, neurotransmitters, drugs and xenobiotic compounds. Sulfonation increases the water solubility of most compounds, and therefore their renal excretion, but it can also result in bioactivation to form active metabolites. Sulfates hydroxysteroids like DHEA. Isoform 1 preferentially sulfonates cholesterol, and isoform 2 avidly sulfonates pregnenolone but not cholesterol.
Gene Name:: SULT2B1
Uniprot ID:: O00204
Molecular weight:: 39598.595

Reactions

3-Hydroxy-4-methoxyphenyllactic acid → 3-(3-hydroxy-4-methoxyphenyl)-2-(sulfooxy)propanoic acid	details

Enzyme Details

2. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

3-Hydroxy-4-methoxyphenyllactic acid → 6-[5-(2-carboxy-2-hydroxyethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details
3-Hydroxy-4-methoxyphenyllactic acid → 3,4,5-trihydroxy-6-{[2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoyl]oxy}oxane-2-carboxylic acid	details

Enzyme Details

3. Sulfotransferase 1A3

General function:: sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:: SULT1A3
Uniprot ID:: P0DMM9
Molecular weight:: 34195.96

Reactions

3-Hydroxy-4-methoxyphenyllactic acid → 2-hydroxy-3-[4-methoxy-3-(sulfooxy)phenyl]propanoic acid	details

Showing metabocard for 3-Hydroxy-4-methoxyphenyllactic acid (HMDB0041665)

MOL for HMDB0041665 (3-Hydroxy-4-methoxyphenyllactic acid)

3D MOL for HMDB0041665 (3-Hydroxy-4-methoxyphenyllactic acid)

3D SDF for HMDB0041665 (3-Hydroxy-4-methoxyphenyllactic acid)

3D-SDF for HMDB0041665 (3-Hydroxy-4-methoxyphenyllactic acid)

PDB for HMDB0041665 (3-Hydroxy-4-methoxyphenyllactic acid)

3D PDB for HMDB0041665 (3-Hydroxy-4-methoxyphenyllactic acid)

SMILES for HMDB0041665 (3-Hydroxy-4-methoxyphenyllactic acid)

INCHI for HMDB0041665 (3-Hydroxy-4-methoxyphenyllactic acid)

Structure for HMDB0041665 (3-Hydroxy-4-methoxyphenyllactic acid)

3D Structure for HMDB0041665 (3-Hydroxy-4-methoxyphenyllactic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions

Reactions