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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-09-13 02:14:49 UTC

Update Date

2023-02-21 17:31:31 UTC

HMDB ID

HMDB0125533

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3,5-Dihydroxyphenylpropionic acid

Description

3,5-Dihydroxyphenylpropionic acid (3,5-DHPPA) is an alkylresorcinol metabolite. It is a potential urinary biomarker of whole grain intake (PMID: 15282102 ). BioTransformer predicts that 3,5-DHPPA is a product of 3,5-dihydroxycinnamic acid metabolism via a reduction-of-alpha-beta-unsaturated-compounds-pattern1 reaction occurring in human gut microbiota and catalyzed by the abkar1 enzyme (PMID: 30612223 ).

Structure

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

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      -0.416   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.750   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.084   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.084  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.750  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.416  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.750   3.080   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -4.417  -1.540   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.917  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.251  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.585  -1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.585  -3.080   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.918  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    9                                                  
CONECT    7    2                                                            
CONECT    8    4                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3,5-Dihydroxyphenylpropionate	Generator
3-(3,5-Dihydroxyphenyl)propanoate	Generator
3,5-DHPPA	HMDB
3,5-Dihydroxybenzenepropionic acid	HMDB
3,5-Dihydroxyphenylpropanoic acid	HMDB
3,5-Dihydroxyphenylpropionic acid	HMDB
3-(3,5-Dihydroxyphenyl)-1-propanoic acid	HMDB
3-(3,5-Dihydroxyphenyl)-1-propionic acid	HMDB
3-(3',5'-Dihydroxyphenyl)propanoic acid	HMDB
3-(3,5-Dihydroxyphenyl)propanoic acid	HMDB
3-(3,5-Dihydroxyphenyl)propanoic acid;	HMDB

Chemical Formula

C₉H₁₀O₄

Average Molecular Weight

182.175

Monoisotopic Molecular Weight

182.057908802

IUPAC Name

3-(3,5-dihydroxyphenyl)propanoic acid

Traditional Name

3-(3,5-dihydroxyphenyl)propanoic acid

CAS Registry Number

26539-01-5

SMILES

OC(=O)CCC1=CC(O)=CC(O)=C1

InChI Identifier

InChI=1S/C9H10O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,10-11H,1-2H2,(H,12,13)

InChI Key

ITPFIKQWNDGDLG-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
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic oxide
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: HMDB0125533)

Plant

Plant (HMDB: HMDB0125533)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0125533)

Coffee and coffee product

Coffee product

Coffee products (HMDB: HMDB0125533)

Tea

Tea products (HMDB: HMDB0125533)

Fat and oil

Olive oil (HMDB: HMDB0125533)

Fruit

Fruits (HMDB: HMDB0125533)

Vegetable

Vegetables (HMDB: HMDB0125533)

Legumes (HMDB: HMDB0125533)

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0125533)

Nut

Nuts (HMDB: HMDB0125533)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0125533)

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	0.99	ALOGPS
logP	1.45	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.82	ChemAxon
pKa (Strongest Basic)	-5.7	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	45.93 m³·mol⁻¹	ChemAxon
Polarizability	17.89 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]+	141.964	31661259
DarkChem	[M-H]-	138.866	31661259
DeepCCS	[M+H]+	135.921	30932474
DeepCCS	[M-H]-	132.939	30932474
DeepCCS	[M-2H]-	169.974	30932474
DeepCCS	[M+Na]+	145.513	30932474
AllCCS	[M+H]+	139.1	32859911
AllCCS	[M+H-H2O]+	134.9	32859911
AllCCS	[M+NH4]+	143.1	32859911
AllCCS	[M+Na]+	144.2	32859911
AllCCS	[M-H]-	136.6	32859911
AllCCS	[M+Na-2H]-	137.4	32859911
AllCCS	[M+HCOO]-	138.3	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.	2.86 minutes	32390414
Predicted by Siyang on May 30, 2022	9.6041 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.7 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	943.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	277.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	91.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	158.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	84.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	342.9 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	277.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	294.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	645.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	266.2 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	966.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	196.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	216.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	549.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	273.9 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	246.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,5-Dihydroxyphenylpropionic acid	OC(=O)CCC1=CC(O)=CC(O)=C1	3411.0	Standard polar	33892256
3,5-Dihydroxyphenylpropionic acid	OC(=O)CCC1=CC(O)=CC(O)=C1	1894.0	Standard non polar	33892256
3,5-Dihydroxyphenylpropionic acid	OC(=O)CCC1=CC(O)=CC(O)=C1	1986.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,5-Dihydroxyphenylpropionic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCC1=CC(O)=CC(O)=C1	2026.9	Semi standard non polar	33892256
3,5-Dihydroxyphenylpropionic acid,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC(CCC(=O)O)=C1	1979.5	Semi standard non polar	33892256
3,5-Dihydroxyphenylpropionic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCC1=CC(O)=CC(O[Si](C)(C)C)=C1	2003.0	Semi standard non polar	33892256
3,5-Dihydroxyphenylpropionic acid,2TMS,isomer #2	C[Si](C)(C)OC1=CC(CCC(=O)O)=CC(O[Si](C)(C)C)=C1	1984.4	Semi standard non polar	33892256
3,5-Dihydroxyphenylpropionic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	1978.1	Semi standard non polar	33892256
3,5-Dihydroxyphenylpropionic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC(O)=CC(O)=C1	2268.8	Semi standard non polar	33892256
3,5-Dihydroxyphenylpropionic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CCC(=O)O)=C1	2218.6	Semi standard non polar	33892256
3,5-Dihydroxyphenylpropionic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1	2453.3	Semi standard non polar	33892256
3,5-Dihydroxyphenylpropionic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(CCC(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1	2457.3	Semi standard non polar	33892256
3,5-Dihydroxyphenylpropionic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	2663.5	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 - 3,5-Dihydroxyphenylpropionic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0080-1900000000-a7da1bd2dfb09541aa86	2017-07-27	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dihydroxyphenylpropionic acid GC-MS (3 TMS) - 70eV, Positive	splash10-010r-9055000000-e5c05de39f53cb40bc53	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dihydroxyphenylpropionic 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 - 3,5-Dihydroxyphenylpropionic acid 10V, Positive-QTOF	splash10-00lr-0900000000-4b763ab5e9795472fe39	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dihydroxyphenylpropionic acid 20V, Positive-QTOF	splash10-00li-1900000000-377ffebc50146a6e89e8	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dihydroxyphenylpropionic acid 40V, Positive-QTOF	splash10-0fri-9800000000-2e82de879aeb36a7a367	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dihydroxyphenylpropionic acid 10V, Negative-QTOF	splash10-001i-0900000000-3c6dfe18bf51db167b53	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dihydroxyphenylpropionic acid 20V, Negative-QTOF	splash10-001i-0900000000-a81d1dc98f5be380aef5	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dihydroxyphenylpropionic acid 40V, Negative-QTOF	splash10-01pc-4900000000-247ffd87c4a9f77fc195	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dihydroxyphenylpropionic acid 10V, Positive-QTOF	splash10-00y0-0900000000-c28e45417cd4f7cf76ac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dihydroxyphenylpropionic acid 20V, Positive-QTOF	splash10-0080-2900000000-3e4e0453b895a825828c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dihydroxyphenylpropionic acid 40V, Positive-QTOF	splash10-0kas-9200000000-101d0967b2925794e2ba	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dihydroxyphenylpropionic acid 10V, Negative-QTOF	splash10-001i-0900000000-342e0859267fcbe95f96	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dihydroxyphenylpropionic acid 20V, Negative-QTOF	splash10-000i-0900000000-f3d5a71bfcb2af4a9f6d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dihydroxyphenylpropionic acid 40V, Negative-QTOF	splash10-052u-4900000000-73b016b632e4bbefc9be	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB084412

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

161525

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

Ross AB, Aman P, Kamal-Eldin A: Identification of cereal alkylresorcinol metabolites in human urine-potential biomarkers of wholegrain wheat and rye intake. J Chromatogr B Analyt Technol Biomed Life Sci. 2004 Sep 25;809(1):125-30. doi: 10.1016/j.jchromb.2004.06.015. [PubMed:15282102 ]
Djoumbou-Feunang Y, Fiamoncini J, Gil-de-la-Fuente A, Greiner R, Manach C, Wishart DS: BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identification. J Cheminform. 2019 Jan 5;11(1):2. doi: 10.1186/s13321-018-0324-5. [PubMed:30612223 ]
Koistinen VM (2019). Effects of Food Processing and Gut Microbial Metabolism on Whole Grain Phytochemicals: A Metabolomics Approach. In Publications of the University of Eastern Finland. Dissertations in Health Sciences., no 510 (pp. 26-58). University of Eastern Finland. [ISBN:978-952-61-3088-0 ]

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

3,5-Dihydroxyphenylpropionic acid → 6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details
3,5-Dihydroxyphenylpropionic acid → 6-{[3-(3,5-dihydroxyphenyl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Showing metabocard for 3,5-Dihydroxyphenylpropionic acid (HMDB0125533)

MOL for HMDB0125533 (3,5-Dihydroxyphenylpropionic acid)

3D MOL for HMDB0125533 (3,5-Dihydroxyphenylpropionic acid)

3D SDF for HMDB0125533 (3,5-Dihydroxyphenylpropionic acid)

3D-SDF for HMDB0125533 (3,5-Dihydroxyphenylpropionic acid)

PDB for HMDB0125533 (3,5-Dihydroxyphenylpropionic acid)

3D PDB for HMDB0125533 (3,5-Dihydroxyphenylpropionic acid)

SMILES for HMDB0125533 (3,5-Dihydroxyphenylpropionic acid)

INCHI for HMDB0125533 (3,5-Dihydroxyphenylpropionic acid)

Structure for HMDB0125533 (3,5-Dihydroxyphenylpropionic acid)

3D Structure for HMDB0125533 (3,5-Dihydroxyphenylpropionic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra

Enzymes

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