Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:34:53 UTC

Update Date

2022-03-07 02:57:07 UTC

HMDB ID

HMDB0041663

Secondary Accession Numbers

HMDB41663

Metabolite Identification

Common Name

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

Description

3-(3,4-Dihydroxyphenyl)-2-methoxypropionic 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-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid.

Structure

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

  Mrv0541 02271201332D          

 15 15  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -1.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -2.5856    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
  5  1  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
  3 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041663

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
YNFNAIPTIVRKBR-UHFFFAOYSA-N

> <FORMULA>
C10H12O5

> <MOLECULAR_WEIGHT>
212.1993

> <EXACT_MASS>
212.068473494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
20.35829076285009

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.2204927099999998

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.284930799847551

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3783216583437334

> <JCHEM_PKA_STRONGEST_BASIC>
-4.19528857827439

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
52.171800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,4-dihydroxyphenyl)-2-methoxypropanoic 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  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.644   2.104   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.357  -0.206   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.691  -0.976   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.691  -2.516   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.357  -3.286   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.976  -2.516   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.976  -0.976   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.310  -3.286   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.310  -0.206   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.976   3.644   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.310   4.414   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.357  -4.826   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3   13                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3                                                            
CONECT    5    1    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    5                                                       
CONECT   11    9                                                            
CONECT   12    3                                                            
CONECT   13    2   14                                                       
CONECT   14   13                                                            
CONECT   15    8                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0041663
HETATM    1  C1  UNL     1       3.531  -1.460  -0.998  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.067  -0.817   0.144  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.863  -0.147  -0.069  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.815  -0.865   0.735  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.534  -0.285   0.626  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.972   0.687   1.485  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.254   1.242   1.387  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.080   0.771   0.375  1.00  0.00           C  
HETATM    9  O2  UNL     1      -4.349   1.311   0.266  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.673  -0.202  -0.504  1.00  0.00           C  
HETATM   11  O3  UNL     1      -3.497  -0.668  -1.508  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.384  -0.719  -0.357  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.996   1.275   0.236  1.00  0.00           C  
HETATM   14  O4  UNL     1       3.087   1.732   0.632  1.00  0.00           O  
HETATM   15  O5  UNL     1       0.924   2.126   0.090  1.00  0.00           O  
HETATM   16  H1  UNL     1       4.483  -1.954  -0.716  1.00  0.00           H  
HETATM   17  H2  UNL     1       2.850  -2.292  -1.315  1.00  0.00           H  
HETATM   18  H3  UNL     1       3.768  -0.770  -1.825  1.00  0.00           H  
HETATM   19  H4  UNL     1       1.600  -0.327  -1.153  1.00  0.00           H  
HETATM   20  H5  UNL     1       1.082  -0.933   1.814  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.836  -1.937   0.377  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.361   1.076   2.281  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.603   2.010   2.063  1.00  0.00           H  
HETATM   24  H9  UNL     1      -4.970   0.988  -0.460  1.00  0.00           H  
HETATM   25  H10 UNL     1      -3.234  -1.378  -2.169  1.00  0.00           H  
HETATM   26  H11 UNL     1      -1.090  -1.488  -1.066  1.00  0.00           H  
HETATM   27  H12 UNL     1       1.099   3.022  -0.371  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4   13   19
CONECT    4    5   20   21
CONECT    5    6    6   12
CONECT    6    7   22
CONECT    7    8    8   23
CONECT    8    9   10
CONECT    9   24
CONECT   10   11   12   12
CONECT   11   25
CONECT   12   26
CONECT   13   14   14   15
CONECT   15   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-(3,4-Dihydroxyphenyl)-2-methoxypropionate	Generator
3-(3,4-Dihydroxyphenyl)-2-methoxypropanoate	HMDB

Chemical Formula

C₁₀H₁₂O₅

Average Molecular Weight

212.1993

Monoisotopic Molecular Weight

212.068473494

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

YNFNAIPTIVRKBR-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
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
Ether
Dialkyl ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041663)
Cytoplasm (HMDB: HMDB0041663)

Source

Exogenous

Exogenous (HMDB: HMDB0041663)

Food

Food (HMDB: HMDB0041663)

Endogenous

Plant

Plant (HMDB: HMDB0041663)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041663)

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	2.63 g/L	ALOGPS
logP	1.27	ALOGPS
logP	1.22	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.38	ChemAxon
pKa (Strongest Basic)	-4.2	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	52.17 m³·mol⁻¹	ChemAxon
Polarizability	20.36 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]+	149.997	31661259
DarkChem	[M-H]-	149.625	31661259
DeepCCS	[M+H]+	143.3	30932474
DeepCCS	[M-H]-	140.018	30932474
DeepCCS	[M-2H]-	176.373	30932474
DeepCCS	[M+Na]+	151.912	30932474
AllCCS	[M+H]+	147.4	32859911
AllCCS	[M+H-H2O]+	143.4	32859911
AllCCS	[M+NH4]+	151.1	32859911
AllCCS	[M+Na]+	152.2	32859911
AllCCS	[M-H]-	145.1	32859911
AllCCS	[M+Na-2H]-	145.7	32859911
AllCCS	[M+HCOO]-	146.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid	COC(CC1=CC=C(O)C(O)=C1)C(O)=O	3333.4	Standard polar	33892256
3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid	COC(CC1=CC=C(O)C(O)=C1)C(O)=O	1884.6	Standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid	COC(CC1=CC=C(O)C(O)=C1)C(O)=O	1932.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid,1TMS,isomer #1	COC(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O	1952.5	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid,1TMS,isomer #2	COC(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O	1936.8	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid,1TMS,isomer #3	COC(CC1=CC=C(O)C(O)=C1)C(=O)O[Si](C)(C)C	1966.3	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid,2TMS,isomer #1	COC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O	1976.3	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid,2TMS,isomer #2	COC(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C	1963.7	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid,2TMS,isomer #3	COC(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	1936.0	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid,3TMS,isomer #1	COC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	2025.2	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid,1TBDMS,isomer #1	COC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)O	2214.4	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid,1TBDMS,isomer #2	COC(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O	2198.4	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid,1TBDMS,isomer #3	COC(CC1=CC=C(O)C(O)=C1)C(=O)O[Si](C)(C)C(C)(C)C	2215.2	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid,2TBDMS,isomer #1	COC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O	2465.9	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid,2TBDMS,isomer #2	COC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C(C)(C)C	2465.2	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid,2TBDMS,isomer #3	COC(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C	2421.6	Semi standard non polar	33892256
3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid,3TBDMS,isomer #1	COC(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	2701.2	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-methoxypropionic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0609-1900000000-63567de81cf9ff4be629	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid GC-MS (3 TMS) - 70eV, Positive	splash10-03k9-8149400000-47aa35193f5d8e71218e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(3,4-Dihydroxyphenyl)-2-methoxypropionic 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-methoxypropionic 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-methoxypropionic acid 10V, Positive-QTOF	splash10-03dj-0970000000-01e155274114eea4d121	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid 20V, Positive-QTOF	splash10-02ta-0910000000-dc9f665af219c9b15bdb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid 40V, Positive-QTOF	splash10-00ds-8900000000-d70c314c23d6bbeed1ef	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid 10V, Negative-QTOF	splash10-03di-0390000000-44e47deaffbb39d442b7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid 20V, Negative-QTOF	splash10-02tl-0920000000-ada9313b1dd74f8341fc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid 40V, Negative-QTOF	splash10-05g0-3900000000-a5a804a83ed82b9518b6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid 10V, Negative-QTOF	splash10-03k9-0980000000-fd3737bb5097db43c290	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid 20V, Negative-QTOF	splash10-00dr-8910000000-88e03e869083c0cec7c5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid 40V, Negative-QTOF	splash10-05fr-6910000000-2d64db3d02994b9607d8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid 10V, Positive-QTOF	splash10-02mj-0910000000-0595c34067000605e96a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid 20V, Positive-QTOF	splash10-0600-2900000000-0a7d04681e53000f6cb1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid 40V, Positive-QTOF	splash10-0600-9500000000-9d2b1c52e1aa0cd8b26f	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	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

FDB029821

KNApSAcK ID

Not Available

Chemspider ID

35015213

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753180

PDB ID

Not Available

ChEBI ID

174082

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 ]

Showing metabocard for 3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid (HMDB0041663)

MOL for HMDB0041663 (3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid)

3D MOL for HMDB0041663 (3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid)

3D SDF for HMDB0041663 (3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid)

3D-SDF for HMDB0041663 (3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid)

PDB for HMDB0041663 (3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid)

3D PDB for HMDB0041663 (3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid)

SMILES for HMDB0041663 (3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid)

INCHI for HMDB0041663 (3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid)

Structure for HMDB0041663 (3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid)

3D Structure for HMDB0041663 (3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra