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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 18:55:56 UTC

Update Date

2023-02-21 17:30:12 UTC

HMDB ID

HMDB0060733

Secondary Accession Numbers

HMDB60733

Metabolite Identification

Common Name

3-(3-Hydroxyphenyl)-2-methyllactic acid

Description

3-(3-Hydroxyphenyl)-2-methyllactic 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. 3-(3-Hydroxyphenyl)-2-methyllactic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). This property is significant in that it allows a greater proportion of peripheral levodopa to cross the blood brain barrier for central nervous system effect. 3-(3-Hydroxyphenyl)-2-methyllactic acid is a metabolite of carbidopa. Carbidopa (Lodosyn) is a drug given to people with Parkinson's disease in order to inhibit peripheral metabolism of levodopa.

Structure

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

  Mrv0541 07041311552D          

 14 14  0  0  0  0            999 V2000
    1.0164    3.1895    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
    0.7145   -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    2.0625    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    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
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060733

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O4/c1-10(14,9(12)13)6-7-3-2-4-8(11)5-7/h2-5,11,14H,6H2,1H3,(H,12,13)

> <INCHI_KEY>
DQCFPKHWBJEWFV-UHFFFAOYSA-N

> <FORMULA>
C10H12O4

> <MOLECULAR_WEIGHT>
196.1999

> <EXACT_MASS>
196.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.403184343567197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-3-(3-hydroxyphenyl)-2-methylpropanoic acid

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
1.313697414

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.458484676961932

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6506198288006906

> <JCHEM_PKA_STRONGEST_BASIC>
-3.896229650532228

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
50.153

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-(3-hydroxyphenyl)-2-methylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  C   UNK     0       1.897   5.954   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   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       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.437   3.286   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2    3    4                                                       
CONECT    3    2    7                                                       
CONECT    4    2    8                                                       
CONECT    5    7    8                                                       
CONECT    6    7   10                                                       
CONECT    7    3    5    6                                                  
CONECT    8    4    5   11                                                  
CONECT    9   10   12   13                                                  
CONECT   10    1    6    9   14                                             
CONECT   11    8                                                            
CONECT   12    9                                                            
CONECT   13    9                                                            
CONECT   14   10                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0060733
HETATM    1  C1  UNL     1      -3.172  -0.258  -0.422  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.736  -0.542  -0.029  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.420  -1.879  -0.191  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.867   0.366  -0.854  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.566   0.220  -0.597  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.251  -0.702  -1.361  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.598  -0.943  -1.227  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.280  -0.214  -0.276  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.638   0.730   0.523  1.00  0.00           C  
HETATM   10  O2  UNL     1       3.345   1.456   1.479  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.283   0.928   0.342  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.588  -0.150   1.394  1.00  0.00           C  
HETATM   13  O3  UNL     1      -1.834   1.034   1.730  1.00  0.00           O  
HETATM   14  O4  UNL     1      -1.188  -1.035   2.381  1.00  0.00           O  
HETATM   15  H1  UNL     1      -3.874  -0.443   0.430  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.246   0.800  -0.747  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.468  -0.863  -1.328  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.212  -2.385  -0.475  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.068   0.195  -1.924  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.226   1.414  -0.649  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.742  -1.302  -2.130  1.00  0.00           H  
HETATM   22  H8  UNL     1       3.142  -1.664  -1.822  1.00  0.00           H  
HETATM   23  H9  UNL     1       4.354  -0.364  -0.126  1.00  0.00           H  
HETATM   24  H10 UNL     1       4.336   1.279   1.576  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.746   1.667   0.957  1.00  0.00           H  
HETATM   26  H12 UNL     1      -1.381  -0.890   3.346  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4   12
CONECT    3   18
CONECT    4    5   19   20
CONECT    5    6    6   11
CONECT    6    7   21
CONECT    7    8    8   22
CONECT    8    9   23
CONECT    9   10   11   11
CONECT   10   24
CONECT   11   25
CONECT   12   13   13   14
CONECT   14   26
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-(3-Hydroxyphenyl)-2-methyllactate	Generator

Chemical Formula

C₁₀H₁₂O₄

Average Molecular Weight

196.1999

Monoisotopic Molecular Weight

196.073558872

IUPAC Name

2-hydroxy-3-(3-hydroxyphenyl)-2-methylpropanoic acid

Traditional Name

2-hydroxy-3-(3-hydroxyphenyl)-2-methylpropanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C10H12O4/c1-10(14,9(12)13)6-7-3-2-4-8(11)5-7/h2-5,11,14H,6H2,1H3,(H,12,13)

InChI Key

DQCFPKHWBJEWFV-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
Phenylpropane
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alpha-hydroxy acid
Monocyclic benzene moiety
Hydroxy acid
Benzenoid
Tertiary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060733)

Organ

Kidney (HMDB: HMDB0060733)
Liver (HMDB: HMDB0060733)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060733)

Cellular substructure

Cytoplasm (HMDB: HMDB0060733)

Source

Endogenous

Endogenous (HMDB: HMDB0060733)

Process

Not Available

Role

Not Available

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	20.2 g/L	ALOGPS
logP	1.18	ALOGPS
logP	1.31	ChemAxon
logS	-0.99	ALOGPS
pKa (Strongest Acidic)	3.65	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	50.15 m³·mol⁻¹	ChemAxon
Polarizability	19.4 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]+	145.309	31661259
DarkChem	[M-H]-	143.261	31661259
DeepCCS	[M+H]+	136.416	30932474
DeepCCS	[M-H]-	133.613	30932474
DeepCCS	[M-2H]-	170.018	30932474
DeepCCS	[M+Na]+	145.557	30932474
AllCCS	[M+H]+	142.5	32859911
AllCCS	[M+H-H2O]+	138.4	32859911
AllCCS	[M+NH4]+	146.4	32859911
AllCCS	[M+Na]+	147.5	32859911
AllCCS	[M-H]-	141.4	32859911
AllCCS	[M+Na-2H]-	142.0	32859911
AllCCS	[M+HCOO]-	142.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(3-Hydroxyphenyl)-2-methyllactic acid	CC(O)(CC1=CC(O)=CC=C1)C(O)=O	3241.1	Standard polar	33892256
3-(3-Hydroxyphenyl)-2-methyllactic acid	CC(O)(CC1=CC(O)=CC=C1)C(O)=O	1738.6	Standard non polar	33892256
3-(3-Hydroxyphenyl)-2-methyllactic acid	CC(O)(CC1=CC(O)=CC=C1)C(O)=O	1844.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-(3-Hydroxyphenyl)-2-methyllactic acid,1TMS,isomer #1	CC(CC1=CC=CC(O)=C1)(O[Si](C)(C)C)C(=O)O	1919.7	Semi standard non polar	33892256
3-(3-Hydroxyphenyl)-2-methyllactic acid,1TMS,isomer #2	CC(O)(CC1=CC=CC(O[Si](C)(C)C)=C1)C(=O)O	1800.6	Semi standard non polar	33892256
3-(3-Hydroxyphenyl)-2-methyllactic acid,1TMS,isomer #3	CC(O)(CC1=CC=CC(O)=C1)C(=O)O[Si](C)(C)C	1853.1	Semi standard non polar	33892256
3-(3-Hydroxyphenyl)-2-methyllactic acid,2TMS,isomer #1	CC(CC1=CC=CC(O[Si](C)(C)C)=C1)(O[Si](C)(C)C)C(=O)O	1882.6	Semi standard non polar	33892256
3-(3-Hydroxyphenyl)-2-methyllactic acid,2TMS,isomer #2	CC(CC1=CC=CC(O)=C1)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1891.5	Semi standard non polar	33892256
3-(3-Hydroxyphenyl)-2-methyllactic acid,2TMS,isomer #3	CC(O)(CC1=CC=CC(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	1811.0	Semi standard non polar	33892256
3-(3-Hydroxyphenyl)-2-methyllactic acid,3TMS,isomer #1	CC(CC1=CC=CC(O[Si](C)(C)C)=C1)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1864.8	Semi standard non polar	33892256
3-(3-Hydroxyphenyl)-2-methyllactic acid,1TBDMS,isomer #1	CC(CC1=CC=CC(O)=C1)(O[Si](C)(C)C(C)(C)C)C(=O)O	2142.0	Semi standard non polar	33892256
3-(3-Hydroxyphenyl)-2-methyllactic acid,1TBDMS,isomer #2	CC(O)(CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O	2068.4	Semi standard non polar	33892256
3-(3-Hydroxyphenyl)-2-methyllactic acid,1TBDMS,isomer #3	CC(O)(CC1=CC=CC(O)=C1)C(=O)O[Si](C)(C)C(C)(C)C	2101.5	Semi standard non polar	33892256
3-(3-Hydroxyphenyl)-2-methyllactic acid,2TBDMS,isomer #1	CC(CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)(O[Si](C)(C)C(C)(C)C)C(=O)O	2374.0	Semi standard non polar	33892256
3-(3-Hydroxyphenyl)-2-methyllactic acid,2TBDMS,isomer #2	CC(CC1=CC=CC(O)=C1)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2374.0	Semi standard non polar	33892256
3-(3-Hydroxyphenyl)-2-methyllactic acid,2TBDMS,isomer #3	CC(O)(CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C	2319.2	Semi standard non polar	33892256
3-(3-Hydroxyphenyl)-2-methyllactic acid,3TBDMS,isomer #1	CC(CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2574.1	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-(3-Hydroxyphenyl)-2-methyllactic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-3900000000-89aa3c34e67c863ea485	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(3-Hydroxyphenyl)-2-methyllactic acid GC-MS (3 TMS) - 70eV, Positive	splash10-0092-7549000000-3c2ac851ecdde1df11a1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(3-Hydroxyphenyl)-2-methyllactic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(3-Hydroxyphenyl)-2-methyllactic 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-(3-Hydroxyphenyl)-2-methyllactic acid 10V, Positive-QTOF	splash10-0f92-0900000000-3c3dd8da1304c81b0508	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Hydroxyphenyl)-2-methyllactic acid 20V, Positive-QTOF	splash10-0a4i-0900000000-8c8312d016e2758369be	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Hydroxyphenyl)-2-methyllactic acid 40V, Positive-QTOF	splash10-0a7i-7900000000-9ded8e094c739f9c9a57	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Hydroxyphenyl)-2-methyllactic acid 10V, Negative-QTOF	splash10-0002-2900000000-e12b69c8af24bf1b1599	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Hydroxyphenyl)-2-methyllactic acid 20V, Negative-QTOF	splash10-0udj-1900000000-bc3401dfdbe483af3449	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Hydroxyphenyl)-2-methyllactic acid 40V, Negative-QTOF	splash10-0a59-1900000000-19f350e9dbcfb813e6c8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Hydroxyphenyl)-2-methyllactic acid 10V, Positive-QTOF	splash10-0f6t-0900000000-80331bf6666a47c76e34	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Hydroxyphenyl)-2-methyllactic acid 20V, Positive-QTOF	splash10-0a5c-2900000000-fce57d4726eb95e77c0d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Hydroxyphenyl)-2-methyllactic acid 40V, Positive-QTOF	splash10-056r-9300000000-e6bd34df1b1808e9561f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Hydroxyphenyl)-2-methyllactic acid 10V, Negative-QTOF	splash10-0002-2900000000-7dac915bc48f2a3a4e7b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Hydroxyphenyl)-2-methyllactic acid 20V, Negative-QTOF	splash10-001i-1900000000-cb8e1342327403aa055a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Hydroxyphenyl)-2-methyllactic acid 40V, Negative-QTOF	splash10-0540-4900000000-399a68fb5a9411eee2db	2021-10-12	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

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+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

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

77539036

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

Not Available

Showing metabocard for 3-(3-Hydroxyphenyl)-2-methyllactic acid (HMDB0060733)

MOL for HMDB0060733 (3-(3-Hydroxyphenyl)-2-methyllactic acid)

3D MOL for HMDB0060733 (3-(3-Hydroxyphenyl)-2-methyllactic acid)

3D SDF for HMDB0060733 (3-(3-Hydroxyphenyl)-2-methyllactic acid)

3D-SDF for HMDB0060733 (3-(3-Hydroxyphenyl)-2-methyllactic acid)

PDB for HMDB0060733 (3-(3-Hydroxyphenyl)-2-methyllactic acid)

3D PDB for HMDB0060733 (3-(3-Hydroxyphenyl)-2-methyllactic acid)

SMILES for HMDB0060733 (3-(3-Hydroxyphenyl)-2-methyllactic acid)

INCHI for HMDB0060733 (3-(3-Hydroxyphenyl)-2-methyllactic acid)

Structure for HMDB0060733 (3-(3-Hydroxyphenyl)-2-methyllactic acid)

3D Structure for HMDB0060733 (3-(3-Hydroxyphenyl)-2-methyllactic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra