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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (4) Show 4 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:34:47 UTC

Update Date

2022-03-07 02:57:07 UTC

HMDB ID

HMDB0041661

Secondary Accession Numbers

HMDB41661

Metabolite Identification

Common Name

3,4-Dihydroxyphenyllactic acid methyl ester

Description

3,4-Dihydroxyphenyllactic acid methyl ester belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. Based on a literature review very few articles have been published on 3,4-Dihydroxyphenyllactic acid methyl ester.

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
   -0.8097   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097    4.5375    0.0000 C   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
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041661

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C(O)CC1=CC=C(O)C(O)=C1

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

> <INCHI_KEY>
NMAOZVAEJYOPOF-UHFFFAOYSA-N

> <FORMULA>
C10H12O5

> <MOLECULAR_WEIGHT>
212.1993

> <EXACT_MASS>
212.068473494

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.769804505679794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
0.7232602623333333

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.390964686372879

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.282823394139953

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8389459829146775

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
52.1897

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate

> <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  O   UNK     0      -1.511  -0.770   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.511   8.470   0.000  0.00  0.00           C+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   14                                                  
CONECT    9    8    4                                                       
CONECT   10    2   11   12                                                  
CONECT   11   10   15                                                       
CONECT   12   10                                                            
CONECT   13    7                                                            
CONECT   14    8                                                            
CONECT   15   11                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0041661
HETATM    1  C1  UNL     1       4.832   0.395  -0.146  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.422   0.346  -0.374  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.695  -0.819  -0.131  1.00  0.00           C  
HETATM    4  O2  UNL     1       3.346  -1.807   0.294  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.219  -0.884  -0.366  1.00  0.00           C  
HETATM    6  O3  UNL     1       0.802  -2.168  -0.031  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.588   0.169   0.504  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.867   0.230   0.386  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.683  -0.524   1.201  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.076  -0.463   1.085  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.638   0.360   0.145  1.00  0.00           C  
HETATM   12  O4  UNL     1      -5.015   0.443   0.004  1.00  0.00           O  
HETATM   13  C9  UNL     1      -2.827   1.115  -0.672  1.00  0.00           C  
HETATM   14  O5  UNL     1      -3.388   1.944  -1.619  1.00  0.00           O  
HETATM   15  C10 UNL     1      -1.431   1.055  -0.557  1.00  0.00           C  
HETATM   16  H1  UNL     1       4.961   0.794   0.880  1.00  0.00           H  
HETATM   17  H2  UNL     1       5.185  -0.672  -0.102  1.00  0.00           H  
HETATM   18  H3  UNL     1       5.354   0.977  -0.914  1.00  0.00           H  
HETATM   19  H4  UNL     1       0.953  -0.686  -1.406  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.871  -2.801  -0.777  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.899   0.005   1.577  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.055   1.143   0.215  1.00  0.00           H  
HETATM   23  H8  UNL     1      -1.282  -1.175   1.943  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.729  -1.038   1.706  1.00  0.00           H  
HETATM   25  H10 UNL     1      -5.601  -0.111   0.603  1.00  0.00           H  
HETATM   26  H11 UNL     1      -2.801   2.508  -2.230  1.00  0.00           H  
HETATM   27  H12 UNL     1      -0.845   1.665  -1.219  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    7   19
CONECT    6   20
CONECT    7    8   21   22
CONECT    8    9    9   15
CONECT    9   10   23
CONECT   10   11   11   24
CONECT   11   12   13
CONECT   12   25
CONECT   13   14   15   15
CONECT   14   26
CONECT   15   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3,4-Dihydroxyphenyllactate methyl ester	Generator
Methyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid	HMDB

Chemical Formula

C₁₀H₁₂O₅

Average Molecular Weight

212.1993

Monoisotopic Molecular Weight

212.068473494

IUPAC Name

methyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate

Traditional Name

methyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate

CAS Registry Number

Not Available

SMILES

COC(=O)C(O)CC1=CC=C(O)C(O)=C1

InChI Identifier

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

InChI Key

NMAOZVAEJYOPOF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Methyl ester
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
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: HMDB0041661)
Cytoplasm (HMDB: HMDB0041661)

Source

Exogenous

Food

Food (HMDB: HMDB0041661)

Not Available

Nutrient (HMDB: HMDB0041661)

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	3.57 g/L	ALOGPS
logP	0.35	ALOGPS
logP	0.72	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	9.28	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	52.19 m³·mol⁻¹	ChemAxon
Polarizability	20.77 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]+	149.95	31661259
DarkChem	[M-H]-	147.01	31661259
DeepCCS	[M+H]+	145.634	30932474
DeepCCS	[M-H]-	143.276	30932474
DeepCCS	[M-2H]-	177.283	30932474
DeepCCS	[M+Na]+	152.02	30932474
AllCCS	[M+H]+	147.5	32859911
AllCCS	[M+H-H2O]+	143.6	32859911
AllCCS	[M+NH4]+	151.2	32859911
AllCCS	[M+Na]+	152.3	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
3,4-Dihydroxyphenyllactic acid methyl ester	COC(=O)C(O)CC1=CC=C(O)C(O)=C1	3440.6	Standard polar	33892256
3,4-Dihydroxyphenyllactic acid methyl ester	COC(=O)C(O)CC1=CC=C(O)C(O)=C1	1919.2	Standard non polar	33892256
3,4-Dihydroxyphenyllactic acid methyl ester	COC(=O)C(O)CC1=CC=C(O)C(O)=C1	1893.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dihydroxyphenyllactic acid methyl ester,1TMS,isomer #1	COC(=O)C(CC1=CC=C(O)C(O)=C1)O[Si](C)(C)C	1916.6	Semi standard non polar	33892256
3,4-Dihydroxyphenyllactic acid methyl ester,1TMS,isomer #2	COC(=O)C(O)CC1=CC=C(O[Si](C)(C)C)C(O)=C1	1847.7	Semi standard non polar	33892256
3,4-Dihydroxyphenyllactic acid methyl ester,1TMS,isomer #3	COC(=O)C(O)CC1=CC=C(O)C(O[Si](C)(C)C)=C1	1835.1	Semi standard non polar	33892256
3,4-Dihydroxyphenyllactic acid methyl ester,2TMS,isomer #1	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)O[Si](C)(C)C	1914.3	Semi standard non polar	33892256
3,4-Dihydroxyphenyllactic acid methyl ester,2TMS,isomer #2	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C	1895.1	Semi standard non polar	33892256
3,4-Dihydroxyphenyllactic acid methyl ester,2TMS,isomer #3	COC(=O)C(O)CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	1901.9	Semi standard non polar	33892256
3,4-Dihydroxyphenyllactic acid methyl ester,3TMS,isomer #1	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C	1985.0	Semi standard non polar	33892256
3,4-Dihydroxyphenyllactic acid methyl ester,1TBDMS,isomer #1	COC(=O)C(CC1=CC=C(O)C(O)=C1)O[Si](C)(C)C(C)(C)C	2164.3	Semi standard non polar	33892256
3,4-Dihydroxyphenyllactic acid methyl ester,1TBDMS,isomer #2	COC(=O)C(O)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	2111.0	Semi standard non polar	33892256
3,4-Dihydroxyphenyllactic acid methyl ester,1TBDMS,isomer #3	COC(=O)C(O)CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	2086.9	Semi standard non polar	33892256
3,4-Dihydroxyphenyllactic acid methyl ester,2TBDMS,isomer #1	COC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O[Si](C)(C)C(C)(C)C	2382.6	Semi standard non polar	33892256
3,4-Dihydroxyphenyllactic acid methyl ester,2TBDMS,isomer #2	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	2353.2	Semi standard non polar	33892256
3,4-Dihydroxyphenyllactic acid methyl ester,2TBDMS,isomer #3	COC(=O)C(O)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	2381.8	Semi standard non polar	33892256
3,4-Dihydroxyphenyllactic acid methyl ester,3TBDMS,isomer #1	COC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	2615.0	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 - 3,4-Dihydroxyphenyllactic acid methyl ester GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fk9-1900000000-767aea107fd0a245a6aa	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxyphenyllactic acid methyl ester GC-MS (3 TMS) - 70eV, Positive	splash10-0829-3039300000-27b9d6012600d2c46c6d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxyphenyllactic acid methyl ester GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxyphenyllactic acid methyl ester 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 - 3,4-Dihydroxyphenyllactic acid methyl ester 10V, Positive-QTOF	splash10-03k9-0950000000-30b934f6681c9965fad9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenyllactic acid methyl ester 20V, Positive-QTOF	splash10-00di-1910000000-478a6184f27481143258	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenyllactic acid methyl ester 40V, Positive-QTOF	splash10-00di-9800000000-efd6c2e71a308442b29d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenyllactic acid methyl ester 10V, Negative-QTOF	splash10-03di-3590000000-1676f8e7bb7748c237ee	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenyllactic acid methyl ester 20V, Negative-QTOF	splash10-024r-4920000000-6382f9b2e67f8bbdc4c0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenyllactic acid methyl ester 40V, Negative-QTOF	splash10-05fr-8900000000-bba2ffad9a8ac07f2d68	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenyllactic acid methyl ester 10V, Negative-QTOF	splash10-03di-2590000000-54da38f0e8f4a76a979c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenyllactic acid methyl ester 20V, Negative-QTOF	splash10-00di-5900000000-937f1274bce6993d1122	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenyllactic acid methyl ester 40V, Negative-QTOF	splash10-05fr-8900000000-d5b3052d496125bbb8ea	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenyllactic acid methyl ester 10V, Positive-QTOF	splash10-0uk9-0910000000-2998cee1e4ee2cc9721e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenyllactic acid methyl ester 20V, Positive-QTOF	splash10-05fr-1900000000-2b29121fe15a9b34cc8e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenyllactic acid methyl ester 40V, Positive-QTOF	splash10-00xr-8900000000-05e0c0dabac6d33dfa60	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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

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

FDB029819

KNApSAcK ID

Not Available

Chemspider ID

8760010

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10584634

PDB ID

Not Available

ChEBI ID

174081

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. Catechol O-methyltransferase

General function:: Involved in magnesium ion binding
Specific function:: Catalyzes the O-methylation, and thereby the inactivation, of catecholamine neurotransmitters and catechol hormones. Also shortens the biological half-lives of certain neuroactive drugs, like L-DOPA, alpha-methyl DOPA and isoproterenol.
Gene Name:: COMT
Uniprot ID:: P21964
Molecular weight:: 30036.77

Reactions

3,4-Dihydroxyphenyllactic acid methyl ester → methyl 2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoate	details

Enzyme Details

2. 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

3,4-Dihydroxyphenyllactic acid methyl ester → {[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}sulfonic acid	details

Enzyme Details

3. 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

3,4-Dihydroxyphenyllactic acid methyl ester → 3,4,5-trihydroxy-6-[2-hydroxy-4-(2-hydroxy-3-methoxy-3-oxopropyl)phenoxy]oxane-2-carboxylic acid	details
3,4-Dihydroxyphenyllactic acid methyl ester → 3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxy-3-methoxy-3-oxopropyl)phenoxy]oxane-2-carboxylic acid	details

Enzyme Details

4. 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

3,4-Dihydroxyphenyllactic acid methyl ester → [2-hydroxy-5-(2-hydroxy-3-methoxy-3-oxopropyl)phenyl]oxidanesulfonic acid	details

Showing metabocard for 3,4-Dihydroxyphenyllactic acid methyl ester (HMDB0041661)

MOL for HMDB0041661 (3,4-Dihydroxyphenyllactic acid methyl ester)

3D MOL for HMDB0041661 (3,4-Dihydroxyphenyllactic acid methyl ester)

3D SDF for HMDB0041661 (3,4-Dihydroxyphenyllactic acid methyl ester)

3D-SDF for HMDB0041661 (3,4-Dihydroxyphenyllactic acid methyl ester)

PDB for HMDB0041661 (3,4-Dihydroxyphenyllactic acid methyl ester)

3D PDB for HMDB0041661 (3,4-Dihydroxyphenyllactic acid methyl ester)

SMILES for HMDB0041661 (3,4-Dihydroxyphenyllactic acid methyl ester)

INCHI for HMDB0041661 (3,4-Dihydroxyphenyllactic acid methyl ester)

Structure for HMDB0041661 (3,4-Dihydroxyphenyllactic acid methyl ester)

3D Structure for HMDB0041661 (3,4-Dihydroxyphenyllactic acid methyl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions

Reactions

Reactions