Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-12 18:47:00 UTC

Update Date

2023-02-21 17:31:21 UTC

HMDB ID

HMDB0124925

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Hydroxy-3-phenylpropanoic acid

Description

3-Hydroxy-3-phenylpropanoic acid (CAS: 3480-87-3) 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-Hydroxy-3-phenylpropanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). BioTransformer predicts that 3-hydroxy-3-phenylpropanoic acid is a product of 3-hydroxy-3-(4-hydroxyphenyl)propanoic acid metabolism via a -4p-dehydroxylation-of-substituted-benzene reaction occurring in human gut microbiota and catalyzed by a dehydroxylase enzyme (PMID: 30612223 ).

Structure

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

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0      -1.000  -0.192   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.333   0.578   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.334   0.578   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.000   2.887   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.333   2.118   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.334   2.117   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.667   2.888   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.667   4.428   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.001   2.118   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.334   2.888   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.334   4.428   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.668   2.118   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    5                                                       
CONECT    3    1    6                                                       
CONECT    4    5    6                                                       
CONECT    5    2    4    7                                                  
CONECT    6    3    4                                                       
CONECT    7    5    9    8                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Hydroxy-3-phenylpropanoate	Generator
(R)-3-Hydroxy-3-phenylpropionate	HMDB
(3R)-3-Hydroxy-3-phenylpropanoic acid	HMDB
(3R)-3-Hydroxy-3-phenylpropionic acid	HMDB
(R)-(+)-3-Hydroxy-3-phenylpropanoic acid	HMDB
(R)-(+)-3-Hydroxy-3-phenylpropionic acid	HMDB
(R)-3-Hydroxy-3-phenylpropanoic acid	HMDB
(R)-3-Hydroxy-3-phenylpropanoicacid	HMDB
(R)-3-Hydroxy-3-phenylpropionic acid	HMDB
(R)-3-Hydroxybenzenepropanoic acid	HMDB
(R)-3-Hydroxybenzenepropionic acid	HMDB
(BetaR)-beta-hydroxybenzenepropanoic acid	HMDB
(BetaR)-beta-hydroxybenzenepropionic acid	HMDB
(ΒR)-β-hydroxybenzenepropanoic acid	HMDB
(ΒR)-β-hydroxybenzenepropionic acid	HMDB
3-Hydroxy-3-phenylpropionic acid	HMDB
3-Phenyl-3-hydroxypropanoic acid	HMDB
3-Phenyl-3-hydroxypropionic acid	HMDB
D(+)-beta-Phenylhydracrylic acid	HMDB
D(+)-Β-phenylhydracrylic acid	HMDB
beta-Hydroxy-beta-phenylpropanoic acid	HMDB
beta-Hydroxy-beta-phenylpropionic acid	HMDB
beta-Hydroxybenzenepropanoic acid	HMDB
beta-Hydroxybenzenepropionic acid	HMDB
beta-Phenylhydracrylic acid	HMDB
Β-hydroxy-β-phenylpropanoic acid	HMDB
Β-hydroxy-β-phenylpropionic acid	HMDB
Β-hydroxybenzenepropanoic acid	HMDB
Β-hydroxybenzenepropionic acid	HMDB
Β-phenylhydracrylic acid	HMDB
3-Hydroxy-3-phenylpropanoic acid	HMDB

Chemical Formula

C₉H₁₀O₃

Average Molecular Weight

166.176

Monoisotopic Molecular Weight

166.062994182

IUPAC Name

(3R)-3-hydroxy-3-phenylpropanoic acid

Traditional Name

(3R)-3-hydroxy-3-phenylpropanoic acid

CAS Registry Number

2768-42-5

SMILES

O[C@H](CC(O)=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C9H10O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1

InChI Key

AYOLELPCNDVZKZ-MRVPVSSYSA-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
Beta-hydroxy acid
Monocyclic benzene moiety
Benzenoid
Hydroxy acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Organooxygen compound
Aromatic alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

3-hydroxy-3-phenylpropionic acid (CHEBI:51059 )

Ontology

Not Available

Endogenous (HMDB: HMDB0124925)

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	0.75	ALOGPS
logP	0.98	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	4.37	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	43.33 m³·mol⁻¹	ChemAxon
Polarizability	16.77 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
DeepCCS	[M+H]+	136.005	30932474
DeepCCS	[M-H]-	133.61	30932474
DeepCCS	[M-2H]-	168.651	30932474
DeepCCS	[M+Na]+	143.11	30932474
AllCCS	[M+H]+	137.9	32859911
AllCCS	[M+H-H2O]+	133.7	32859911
AllCCS	[M+NH4]+	141.7	32859911
AllCCS	[M+Na]+	142.9	32859911
AllCCS	[M-H]-	134.5	32859911
AllCCS	[M+Na-2H]-	135.6	32859911
AllCCS	[M+HCOO]-	137.0	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.	3.6 minutes	32390414
Predicted by Siyang on May 30, 2022	10.076 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.76 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1438.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	318.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	113.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	188.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	78.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	308.1 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	402.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	92.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	758.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	284.6 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	1053.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	232.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	271.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	381.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	209.2 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	108.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxy-3-phenylpropanoic acid	O[C@H](CC(O)=O)C1=CC=CC=C1	3033.8	Standard polar	33892256
3-Hydroxy-3-phenylpropanoic acid	O[C@H](CC(O)=O)C1=CC=CC=C1	1523.6	Standard non polar	33892256
3-Hydroxy-3-phenylpropanoic acid	O[C@H](CC(O)=O)C1=CC=CC=C1	1576.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxy-3-phenylpropanoic acid,1TMS,isomer #1	C[Si](C)(C)O[C@H](CC(=O)O)C1=CC=CC=C1	1564.3	Semi standard non polar	33892256
3-Hydroxy-3-phenylpropanoic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)C[C@@H](O)C1=CC=CC=C1	1544.5	Semi standard non polar	33892256
3-Hydroxy-3-phenylpropanoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@@H](O[Si](C)(C)C)C1=CC=CC=C1	1597.6	Semi standard non polar	33892256
3-Hydroxy-3-phenylpropanoic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H](CC(=O)O)C1=CC=CC=C1	1784.5	Semi standard non polar	33892256
3-Hydroxy-3-phenylpropanoic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](O)C1=CC=CC=C1	1784.6	Semi standard non polar	33892256
3-Hydroxy-3-phenylpropanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2058.4	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-Hydroxy-3-phenylpropanoic acid GC-MS (1 TMS) - 70eV, Positive	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-3-phenylpropanoic acid GC-MS (1 TMS) - 70eV, Positive	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-3-phenylpropanoic acid GC-MS (2 TMS) - 70eV, Positive	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-3-phenylpropanoic 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-Hydroxy-3-phenylpropanoic acid 10V, Positive-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-3-phenylpropanoic acid 20V, Positive-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-3-phenylpropanoic acid 40V, Positive-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-3-phenylpropanoic acid 10V, Negative-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-3-phenylpropanoic acid 20V, Negative-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-3-phenylpropanoic acid 40V, Negative-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-3-phenylpropanoic acid 10V, Negative-QTOF	splash10-0udi-1900000000-68bb504d2fb8d9e9fa96	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-3-phenylpropanoic acid 20V, Negative-QTOF	splash10-0ufr-9700000000-ac7a6b743cd5c85df491	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-3-phenylpropanoic acid 40V, Negative-QTOF	splash10-0ufr-9800000000-a42b16fa5f1e750f22ee	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-3-phenylpropanoic acid 10V, Positive-QTOF	splash10-0fmi-2900000000-bb272936312950c85799	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-3-phenylpropanoic acid 20V, Positive-QTOF	splash10-0059-5900000000-582ef1374c5d4a5f9f86	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-3-phenylpropanoic acid 40V, Positive-QTOF	splash10-004i-9200000000-90fce6caffa288cd26a3	2021-09-24	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

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

FDB083846

KNApSAcK ID

Not Available

Chemspider ID

5323741

KEGG Compound ID

Not Available

BioCyc ID

CPD-12218

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6950815

PDB ID

Not Available

ChEBI ID

51059

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 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 ]

Enzymes

Enzyme Details

1. Sulfotransferase family cytosolic 2B member 1

General function:: Involved in sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of many hormones, neurotransmitters, drugs and xenobiotic compounds. Sulfonation increases the water solubility of most compounds, and therefore their renal excretion, but it can also result in bioactivation to form active metabolites. Sulfates hydroxysteroids like DHEA. Isoform 1 preferentially sulfonates cholesterol, and isoform 2 avidly sulfonates pregnenolone but not cholesterol.
Gene Name:: SULT2B1
Uniprot ID:: O00204
Molecular weight:: 39598.595

Reactions

3-Hydroxy-3-phenylpropanoic acid → 3-phenyl-3-(sulfooxy)propanoic acid	details

Enzyme Details

2. 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-Hydroxy-3-phenylpropanoic acid → 6-(2-carboxy-1-phenylethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
3-Hydroxy-3-phenylpropanoic acid → 3,4,5-trihydroxy-6-[(3-hydroxy-3-phenylpropanoyl)oxy]oxane-2-carboxylic acid	details

Showing metabocard for 3-Hydroxy-3-phenylpropanoic acid (HMDB0124925)

MOL for HMDB0124925 (3-Hydroxy-3-phenylpropanoic acid)

3D MOL for HMDB0124925 (3-Hydroxy-3-phenylpropanoic acid)

3D SDF for HMDB0124925 (3-Hydroxy-3-phenylpropanoic acid)

3D-SDF for HMDB0124925 (3-Hydroxy-3-phenylpropanoic acid)

PDB for HMDB0124925 (3-Hydroxy-3-phenylpropanoic acid)

3D PDB for HMDB0124925 (3-Hydroxy-3-phenylpropanoic acid)

SMILES for HMDB0124925 (3-Hydroxy-3-phenylpropanoic acid)

INCHI for HMDB0124925 (3-Hydroxy-3-phenylpropanoic acid)

Structure for HMDB0124925 (3-Hydroxy-3-phenylpropanoic acid)

3D Structure for HMDB0124925 (3-Hydroxy-3-phenylpropanoic 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

Reactions

Reactions