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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-09-17 03:51:29 UTC

Update Date

2023-02-21 17:32:12 UTC

HMDB ID

HMDB0131138

Secondary Accession Numbers

None

Metabolite Identification

Common Name

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

Description

3-(3-hydroxy-4-methoxyphenyl)propanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid. It is generated by abkar1 enzyme via a reduction-of-alpha-beta-unsaturated-compounds-pattern1 reaction. This reduction-of-alpha-beta-unsaturated-compounds-pattern1 occurs in human gut microbiota.

Structure

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


  Mrv1652308221902442D          

 14 14  0  0  0  0            999 V2000
    0.0000    2.4750    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
    0.7145   -1.2375    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
    1.4289   -1.6500    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
    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    1.2375    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    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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
 14  1  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0131138

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C(CCC(O)=O)C=C1

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

> <INCHI_KEY>
ZVIJTQFTLXXGJA-UHFFFAOYSA-N

> <FORMULA>
C10H12O4

> <MOLECULAR_WEIGHT>
196.202

> <EXACT_MASS>
196.073558866

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.84722469876434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
1.5943261829999997

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.905861038242113

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.952397858159392

> <JCHEM_PKA_STRONGEST_BASIC>
-4.890869696049996

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
50.410700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-AUG-19         0                                  
HETATM    1  C   UNK     0       0.000   4.620   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       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   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   2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2    4    7                                                       
CONECT    3    5    7                                                       
CONECT    4    2    9                                                       
CONECT    5    3   10                                                       
CONECT    6    7    8                                                       
CONECT    7    2    3    6                                                  
CONECT    8    6    9   11                                                  
CONECT    9    4    8   14                                                  
CONECT   10    5   12   13                                                  
CONECT   11    8                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14    1    9                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0131138
HETATM    1  C1  UNL     1      -4.313  -0.241   0.475  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.131  -0.125   1.259  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.887   0.116   0.698  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.706   0.262  -0.667  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.446   0.501  -1.182  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.659   0.598  -0.332  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.962   0.877  -0.946  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.708  -0.274  -1.494  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.070  -1.336  -0.565  1.00  0.00           C  
HETATM   10  O2  UNL     1       3.700  -2.331  -1.088  1.00  0.00           O  
HETATM   11  O3  UNL     1       2.829  -1.411   0.780  1.00  0.00           O  
HETATM   12  C9  UNL     1       0.428   0.446   1.010  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.822   0.206   1.561  1.00  0.00           C  
HETATM   14  O4  UNL     1      -1.009   0.057   2.940  1.00  0.00           O  
HETATM   15  H1  UNL     1      -5.223  -0.122   1.084  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.273  -1.242  -0.020  1.00  0.00           H  
HETATM   17  H3  UNL     1      -4.313   0.560  -0.302  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.575   0.183  -1.299  1.00  0.00           H  
HETATM   19  H5  UNL     1      -0.354   0.608  -2.254  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.645   1.428  -0.253  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.767   1.586  -1.800  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.236  -0.662  -2.438  1.00  0.00           H  
HETATM   23  H9  UNL     1       3.698   0.144  -1.863  1.00  0.00           H  
HETATM   24  H10 UNL     1       3.278  -0.878   1.485  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.252   0.530   1.696  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.179   0.136   3.514  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   18
CONECT    5    6    6   19
CONECT    6    7   12
CONECT    7    8   20   21
CONECT    8    9   22   23
CONECT    9   10   10   11
CONECT   11   24
CONECT   12   13   13   25
CONECT   13   14
CONECT   14   26
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(3-Hydroxy-4-methoxyphenyl)propanoate	Generator
3-(3'-Hydroxy-4'-methoxyphenyl)propanoic acid	HMDB
3-(3-Hydroxy-4-methoxyphenyl)propanoic acid	HMDB

Chemical Formula

C₁₀H₁₂O₄

Average Molecular Weight

196.202

Monoisotopic Molecular Weight

196.073558866

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C(CCC(O)=O)C=C1

InChI Identifier

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

InChI Key

ZVIJTQFTLXXGJA-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Phenylpropanoic acids

Sub Class

Not Available

Direct Parent

Phenylpropanoic acids

Alternative Parents

Substituents

3-phenylpropanoic-acid
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Organic oxide
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 (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Endogenous

Endogenous (HMDB: HMDB0131138)

Plant

Plant (HMDB: HMDB0131138)

Exogenous

Food

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0131138)

Coffee and coffee product

Coffee product

Coffee products (HMDB: HMDB0131138)

Tea

Tea products (HMDB: HMDB0131138)

Fat and oil

Olive oil (HMDB: HMDB0131138)

Fruit

Fruits (HMDB: HMDB0131138)

Vegetable

Vegetables (HMDB: HMDB0131138)

Legumes (HMDB: HMDB0131138)

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0131138)

Nut

Nuts (HMDB: HMDB0131138)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0131138)

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
logP	1.04	ALOGPS
logP	1.59	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.95	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	50.41 m³·mol⁻¹	ChemAxon
Polarizability	19.85 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]+	144.773	31661259
DarkChem	[M-H]-	145.13	31661259
DeepCCS	[M+H]+	144.23	30932474
DeepCCS	[M-H]-	141.853	30932474
DeepCCS	[M-2H]-	177.136	30932474
DeepCCS	[M+Na]+	152.607	30932474
AllCCS	[M+H]+	143.3	32859911
AllCCS	[M+H-H2O]+	139.2	32859911
AllCCS	[M+NH4]+	147.2	32859911
AllCCS	[M+Na]+	148.2	32859911
AllCCS	[M-H]-	143.3	32859911
AllCCS	[M+Na-2H]-	144.0	32859911
AllCCS	[M+HCOO]-	144.8	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 × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.61 minutes	32390414
Predicted by Siyang on May 30, 2022	10.0865 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.89 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1360.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	291.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	120.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	170.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	88.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	391.1 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	342.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	103.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	815.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	337.9 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	994.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	247.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	296.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	434.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	236.5 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	137.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(3-hydroxy-4-methoxyphenyl)propanoic acid	COC1=C(O)C=C(CCC(O)=O)C=C1	3205.8	Standard polar	33892256
3-(3-hydroxy-4-methoxyphenyl)propanoic acid	COC1=C(O)C=C(CCC(O)=O)C=C1	1740.8	Standard non polar	33892256
3-(3-hydroxy-4-methoxyphenyl)propanoic acid	COC1=C(O)C=C(CCC(O)=O)C=C1	1761.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-(3-hydroxy-4-methoxyphenyl)propanoic acid,1TMS,isomer #1	COC1=CC=C(CCC(=O)O)C=C1O[Si](C)(C)C	1907.7	Semi standard non polar	33892256
3-(3-hydroxy-4-methoxyphenyl)propanoic acid,1TMS,isomer #2	COC1=CC=C(CCC(=O)O[Si](C)(C)C)C=C1O	1835.4	Semi standard non polar	33892256
3-(3-hydroxy-4-methoxyphenyl)propanoic acid,2TMS,isomer #1	COC1=CC=C(CCC(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	1894.8	Semi standard non polar	33892256
3-(3-hydroxy-4-methoxyphenyl)propanoic acid,1TBDMS,isomer #1	COC1=CC=C(CCC(=O)O)C=C1O[Si](C)(C)C(C)(C)C	2144.3	Semi standard non polar	33892256
3-(3-hydroxy-4-methoxyphenyl)propanoic acid,1TBDMS,isomer #2	COC1=CC=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C=C1O	2086.0	Semi standard non polar	33892256
3-(3-hydroxy-4-methoxyphenyl)propanoic acid,2TBDMS,isomer #1	COC1=CC=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2365.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(3-hydroxy-4-methoxyphenyl)propanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uds-1900000000-d2b896617e8d2e927857	2017-07-27	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(3-hydroxy-4-methoxyphenyl)propanoic acid GC-MS (2 TMS) - 70eV, Positive	splash10-00fr-9063000000-f762636b0a794174347b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(3-hydroxy-4-methoxyphenyl)propanoic 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-hydroxy-4-methoxyphenyl)propanoic acid 10V, Positive-QTOF	splash10-002b-0900000000-633eca713470d436cb38	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-hydroxy-4-methoxyphenyl)propanoic acid 20V, Positive-QTOF	splash10-0ufs-1900000000-f0088f3d51f653a3f976	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-hydroxy-4-methoxyphenyl)propanoic acid 40V, Positive-QTOF	splash10-0fi0-6900000000-b3cbf0c045d58f464d5a	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-hydroxy-4-methoxyphenyl)propanoic acid 10V, Negative-QTOF	splash10-0002-0900000000-81fc5d9d02982cbbe206	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-hydroxy-4-methoxyphenyl)propanoic acid 20V, Negative-QTOF	splash10-0002-0900000000-ceab09463f0e22c23aa4	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-hydroxy-4-methoxyphenyl)propanoic acid 40V, Negative-QTOF	splash10-002v-2900000000-f273a5996eaab4dc737a	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-hydroxy-4-methoxyphenyl)propanoic acid 10V, Positive-QTOF	splash10-0f9i-0900000000-99f54faf9cdfa260bccb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-hydroxy-4-methoxyphenyl)propanoic acid 20V, Positive-QTOF	splash10-052r-1900000000-c7266ad1ba0a02134c8b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-hydroxy-4-methoxyphenyl)propanoic acid 40V, Positive-QTOF	splash10-0fvi-9700000000-c17f5b8e0501c47462dc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-hydroxy-4-methoxyphenyl)propanoic acid 10V, Negative-QTOF	splash10-0udj-0900000000-fcf0315d4eb3842d3679	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-hydroxy-4-methoxyphenyl)propanoic acid 20V, Negative-QTOF	splash10-000i-1900000000-b16ed7b20350bd8f13ce	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-hydroxy-4-methoxyphenyl)propanoic acid 40V, Negative-QTOF	splash10-000i-1900000000-fe0bcded0b30d48f2861	2021-09-23	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

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	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

FDB089542

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

2752054

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

Djoumbou Feunang, Yannick (2017). Cheminformatics Tools for Enabling Metabolomics, 2017 (PhD thesis). University of Alberta.

Enzymes

Enzyme Details

1. 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-(3-hydroxy-4-methoxyphenyl)propanoic acid → 6-[5-(2-carboxyethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details
3-(3-hydroxy-4-methoxyphenyl)propanoic acid → 3,4,5-trihydroxy-6-{[3-(3-hydroxy-4-methoxyphenyl)propanoyl]oxy}oxane-2-carboxylic acid	details

Enzyme Details

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

Showing metabocard for 3-(3-hydroxy-4-methoxyphenyl)propanoic acid (HMDB0131138)

MOL for HMDB0131138 (3-(3-hydroxy-4-methoxyphenyl)propanoic acid)

3D MOL for HMDB0131138 (3-(3-hydroxy-4-methoxyphenyl)propanoic acid)

3D SDF for HMDB0131138 (3-(3-hydroxy-4-methoxyphenyl)propanoic acid)

3D-SDF for HMDB0131138 (3-(3-hydroxy-4-methoxyphenyl)propanoic acid)

PDB for HMDB0131138 (3-(3-hydroxy-4-methoxyphenyl)propanoic acid)

3D PDB for HMDB0131138 (3-(3-hydroxy-4-methoxyphenyl)propanoic acid)

SMILES for HMDB0131138 (3-(3-hydroxy-4-methoxyphenyl)propanoic acid)

INCHI for HMDB0131138 (3-(3-hydroxy-4-methoxyphenyl)propanoic acid)

Structure for HMDB0131138 (3-(3-hydroxy-4-methoxyphenyl)propanoic acid)

3D Structure for HMDB0131138 (3-(3-hydroxy-4-methoxyphenyl)propanoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra

Enzymes

Reactions

Reactions