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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 18:56:02 UTC

Update Date

2023-02-21 17:30:12 UTC

HMDB ID

HMDB0060735

Secondary Accession Numbers

HMDB60735

Metabolite Identification

Common Name

3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid

Description

3-(3,4-Dihydroxyphenyl)-2-methylpropionic 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-(3,4-Dihydroxyphenyl)-2-methylpropionic 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-(3,4-Dihydroxyphenyl)-2-methylpropionic 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 07041311562D          

 14 14  0  0  0  0            999 V2000
    2.1434   -1.2375    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   -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
    1.4289   -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
    0.7145    1.2375    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
    1.4289   -2.4750    0.0000 C   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
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060735

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
GIIOASILGOFVPI-UHFFFAOYSA-N

> <FORMULA>
C10H12O4

> <MOLECULAR_WEIGHT>
196.1999

> <EXACT_MASS>
196.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.39127693756673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.991418405333333

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.289764686992319

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9182325432690357

> <JCHEM_PKA_STRONGEST_BASIC>
-6.289094375385447

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
50.50290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,4-dihydroxyphenyl)-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       4.001  -2.310   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  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   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       0.000   1.540   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   3.850   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    3    7                                                       
CONECT    3    2    8                                                       
CONECT    4    6    7                                                       
CONECT    5    7    9                                                       
CONECT    6    1    4   10                                                  
CONECT    7    2    4    5                                                  
CONECT    8    3    9   11                                                  
CONECT    9    5    8   12                                                  
CONECT   10    6   13   14                                                  
CONECT   11    8                                                            
CONECT   12    9                                                            
CONECT   13   10                                                            
CONECT   14   10                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0060735
HETATM    1  C1  UNL     1      -1.822  -0.805   1.033  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.937  -0.316  -0.402  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.906   0.744  -0.659  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.474   0.303  -0.471  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.203  -0.237  -1.510  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.505  -0.645  -1.302  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.057  -0.497  -0.024  1.00  0.00           C  
HETATM    8  O1  UNL     1       4.358  -0.919   0.132  1.00  0.00           O  
HETATM    9  C8  UNL     1       2.347   0.038   1.022  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.912   0.180   2.294  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.044   0.442   0.799  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.279   0.315  -0.533  1.00  0.00           C  
HETATM   13  O3  UNL     1      -4.153  -0.087  -1.344  1.00  0.00           O  
HETATM   14  O4  UNL     1      -3.598   1.396   0.266  1.00  0.00           O  
HETATM   15  H1  UNL     1      -2.510  -1.671   1.127  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.073   0.018   1.720  1.00  0.00           H  
HETATM   17  H3  UNL     1      -0.814  -1.170   1.279  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.879  -1.162  -1.104  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.016   1.073  -1.730  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.154   1.615  -0.007  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.693  -0.312  -2.462  1.00  0.00           H  
HETATM   22  H8  UNL     1       3.057  -1.063  -2.122  1.00  0.00           H  
HETATM   23  H9  UNL     1       4.813  -0.838   1.033  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.394   0.567   3.047  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.469   0.864   1.603  1.00  0.00           H  
HETATM   26  H12 UNL     1      -4.186   2.166  -0.028  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   12   18
CONECT    3    4   19   20
CONECT    4    5    5   11
CONECT    5    6   21
CONECT    6    7    7   22
CONECT    7    8    9
CONECT    8   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 Stereo Labels

Synonyms

Value	Source
3-(3,4-Dihydroxyphenyl)-2-methylpropionate	Generator
3-(3,4-Dihydroxyphenyl)-2-methylpropanoate	Generator

Chemical Formula

C₁₀H₁₂O₄

Average Molecular Weight

196.1999

Monoisotopic Molecular Weight

196.073558872

IUPAC Name

3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid

Traditional Name

3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

GIIOASILGOFVPI-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
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
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: HMDB0060735)

Organ

Kidney (HMDB: HMDB0060735)
Liver (HMDB: HMDB0060735)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060735)

Cellular substructure

Cytoplasm (HMDB: HMDB0060735)

Source

Endogenous

Endogenous (HMDB: HMDB0060735)

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	1.98 g/L	ALOGPS
logP	1.69	ALOGPS
logP	1.99	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.92	ChemAxon
pKa (Strongest Basic)	-6.3	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	50.5 m³·mol⁻¹	ChemAxon
Polarizability	19.39 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]+	144.423	31661259
DarkChem	[M-H]-	140.422	31661259
DeepCCS	[M+H]+	139.201	30932474
DeepCCS	[M-H]-	135.957	30932474
DeepCCS	[M-2H]-	172.699	30932474
DeepCCS	[M+Na]+	148.238	30932474
AllCCS	[M+H]+	142.7	32859911
AllCCS	[M+H-H2O]+	138.5	32859911
AllCCS	[M+NH4]+	146.5	32859911
AllCCS	[M+Na]+	147.6	32859911
AllCCS	[M-H]-	142.1	32859911
AllCCS	[M+Na-2H]-	142.7	32859911
AllCCS	[M+HCOO]-	143.5	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 √ó 2.1 mm; 1.7 Œºmparticle diameter). Predicted by Afia on May 17, 2022.	3.66 minutes	32390414
Predicted by Siyang on May 30, 2022	10.0311 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.1 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1150.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	276.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	101.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	152.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	63.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	369.6 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	340.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	156.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	680.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	335.4 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	912.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	194.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	273.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	404.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	269.4 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	220.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid	CC(CC1=CC(O)=C(O)C=C1)C(O)=O	3394.8	Standard polar	33892256
3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid	CC(CC1=CC(O)=C(O)C=C1)C(O)=O	1821.2	Standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid	CC(CC1=CC(O)=C(O)C=C1)C(O)=O	1892.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid,1TMS,isomer #1	CC(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O	1893.1	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid,1TMS,isomer #2	CC(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O	1920.7	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid,1TMS,isomer #3	CC(CC1=CC=C(O)C(O)=C1)C(=O)O[Si](C)(C)C	1923.6	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid,2TMS,isomer #1	CC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O	1912.4	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid,2TMS,isomer #2	CC(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	1870.0	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid,2TMS,isomer #3	CC(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C	1899.6	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid,3TMS,isomer #1	CC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	1958.3	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid,1TBDMS,isomer #1	CC(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O	2150.3	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid,1TBDMS,isomer #2	CC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)O	2181.0	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid,1TBDMS,isomer #3	CC(CC1=CC=C(O)C(O)=C1)C(=O)O[Si](C)(C)C(C)(C)C	2176.8	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid,2TBDMS,isomer #1	CC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O	2395.9	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid,2TBDMS,isomer #2	CC(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C	2363.8	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid,2TBDMS,isomer #3	CC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C(C)(C)C	2418.5	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid,3TBDMS,isomer #1	CC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C	2640.9	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-(3,4-Dihydroxyphenyl)-2-methylpropionic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0900000000-f492d54822e1a6e7a466	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid GC-MS (3 TMS) - 70eV, Positive	splash10-006t-5149000000-5f5b5e3c7bd8a380d15a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(3,4-Dihydroxyphenyl)-2-methylpropionic 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-(3,4-Dihydroxyphenyl)-2-methylpropionic acid 10V, Positive-QTOF	splash10-0002-0900000000-f9adf533e36312b58008	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid 20V, Positive-QTOF	splash10-0umj-2900000000-80586179d13c91755bbc	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid 40V, Positive-QTOF	splash10-0zml-9800000000-0261e6c60ea51dade5f2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid 10V, Negative-QTOF	splash10-0002-0900000000-49e59a29f2d81bdde19a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid 20V, Negative-QTOF	splash10-0f6t-1900000000-12754aeab1fd382d5bbc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid 40V, Negative-QTOF	splash10-05fr-8900000000-3eaec55cf4f2aaa3b9d8	2016-08-03	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

21563790

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-(3,4-Dihydroxyphenyl)-2-methylpropionic acid (HMDB0060735)

MOL for HMDB0060735 (3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid)

3D MOL for HMDB0060735 (3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid)

3D SDF for HMDB0060735 (3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid)

3D-SDF for HMDB0060735 (3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid)

PDB for HMDB0060735 (3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid)

3D PDB for HMDB0060735 (3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid)

SMILES for HMDB0060735 (3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid)

INCHI for HMDB0060735 (3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid)

Structure for HMDB0060735 (3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid)

3D Structure for HMDB0060735 (3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra