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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

Expected but not Quantified

Creation Date

2012-09-11 18:22:22 UTC

Update Date

2023-02-21 17:23:29 UTC

HMDB ID

HMDB0033624

Secondary Accession Numbers

HMDB33624

Metabolite Identification

Common Name

(±)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid

Description

(±)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic 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 (±)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid has been detected, but not quantified in, fruits. This could make (±)-2-hydroxy-3-(2-hydroxyphenyl)propanoic acid a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on (±)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid.

Structure

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


  Mrv0541 02241208422D          

 13 13  0  0  0  0            999 V2000
   -0.7135    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432   -0.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    1.2377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.2377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033624

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O4/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)

> <INCHI_KEY>
HXQBZGMVGIDZAJ-UHFFFAOYSA-N

> <FORMULA>
C9H10O4

> <MOLECULAR_WEIGHT>
182.1733

> <EXACT_MASS>
182.057908808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.4828050508278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-3-(2-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
0.8809315280000001

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.349579848121353

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.586307951631448

> <JCHEM_PKA_STRONGEST_BASIC>
-3.857633495474226

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
45.4397

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-(2-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.332   0.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.001   0.769   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   0.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.668   0.769   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.001  -0.001   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       2.668   2.310   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.334  -1.540   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.667   0.769   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001   0.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.332  -1.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.667   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    8   12                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    3                                                            
CONECT    8    1    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    1   11                                                       
CONECT   13    8                                                            
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
(±)-2-hydroxy-3-(2-hydroxyphenyl)propanoate	Generator
2-Hydroxy-3-(2-hydroxyphenyl)propanoate	HMDB

Chemical Formula

C₉H₁₀O₄

Average Molecular Weight

182.1733

Monoisotopic Molecular Weight

182.057908808

IUPAC Name

2-hydroxy-3-(2-hydroxyphenyl)propanoic acid

Traditional Name

2-hydroxy-3-(2-hydroxyphenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C9H10O4/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)

InChI Key

HXQBZGMVGIDZAJ-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
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alpha-hydroxy acid
Monocyclic benzene moiety
Benzenoid
Hydroxy acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033624)
Cytoplasm (HMDB: HMDB0033624)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033624)

Source

Exogenous

Exogenous (HMDB: HMDB0033624)

Food

Food (HMDB: HMDB0033624)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0033624)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033624)

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	7.83 g/L	ALOGPS
logP	0.9	ALOGPS
logP	0.88	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	3.59	ChemAxon
pKa (Strongest Basic)	-3.9	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	45.44 m³·mol⁻¹	ChemAxon
Polarizability	17.48 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]+	139.92	31661259
DarkChem	[M-H]-	135.366	31661259
DeepCCS	[M+H]+	134.058	30932474
DeepCCS	[M-H]-	130.23	30932474
DeepCCS	[M-2H]-	167.59	30932474
DeepCCS	[M+Na]+	143.129	30932474
AllCCS	[M+H]+	140.2	32859911
AllCCS	[M+H-H2O]+	136.0	32859911
AllCCS	[M+NH4]+	144.2	32859911
AllCCS	[M+Na]+	145.3	32859911
AllCCS	[M-H]-	136.8	32859911
AllCCS	[M+Na-2H]-	137.6	32859911
AllCCS	[M+HCOO]-	138.6	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.	2.7 minutes	32390414
Predicted by Siyang on May 30, 2022	9.8797 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.38 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	128.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1119.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	295.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	95.6 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	76.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	313.9 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	303.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	415.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	679.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	299.8 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	898.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	210.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	247.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	459.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	299.7 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	215.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(??)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid	OC(CC1=C(O)C=CC=C1)C(O)=O	3482.3	Standard polar	33892256
(??)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid	OC(CC1=C(O)C=CC=C1)C(O)=O	1684.6	Standard non polar	33892256
(??)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid	OC(CC1=C(O)C=CC=C1)C(O)=O	1762.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(??)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid,1TMS,isomer #1	C[Si](C)(C)OC(CC1=CC=CC=C1O)C(=O)O	1735.6	Semi standard non polar	33892256
(??)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid,1TMS,isomer #2	C[Si](C)(C)OC1=CC=CC=C1CC(O)C(=O)O	1748.7	Semi standard non polar	33892256
(??)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid,1TMS,isomer #3	C[Si](C)(C)OC(=O)C(O)CC1=CC=CC=C1O	1706.3	Semi standard non polar	33892256
(??)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid,2TMS,isomer #1	C[Si](C)(C)OC1=CC=CC=C1CC(O[Si](C)(C)C)C(=O)O	1800.4	Semi standard non polar	33892256
(??)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1O)O[Si](C)(C)C	1735.5	Semi standard non polar	33892256
(??)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(O)CC1=CC=CC=C1O[Si](C)(C)C	1767.5	Semi standard non polar	33892256
(??)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1O[Si](C)(C)C)O[Si](C)(C)C	1801.3	Semi standard non polar	33892256
(??)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CC1=CC=CC=C1O)C(=O)O	1980.0	Semi standard non polar	33892256
(??)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1CC(O)C(=O)O	2005.4	Semi standard non polar	33892256
(??)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(O)CC1=CC=CC=C1O	1970.1	Semi standard non polar	33892256
(??)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1CC(O[Si](C)(C)C(C)(C)C)C(=O)O	2283.6	Semi standard non polar	33892256
(??)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1O)O[Si](C)(C)C(C)(C)C	2231.4	Semi standard non polar	33892256
(??)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(O)CC1=CC=CC=C1O[Si](C)(C)C(C)(C)C	2265.8	Semi standard non polar	33892256
(??)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2491.0	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 - (±)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-2900000000-fd4c416cfc6429e298cf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid GC-MS (3 TMS) - 70eV, Positive	splash10-003r-6497000000-168a66054c2359cc8021	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-2-Hydroxy-3-(2-hydroxyphenyl)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 - (±)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid 10V, Positive-QTOF	splash10-05o9-0900000000-9f342db0f6f289c5ca10	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid 20V, Positive-QTOF	splash10-0ap3-3900000000-c8747ee0dbc99e9f56c6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid 40V, Positive-QTOF	splash10-05r0-9500000000-00f38498b40603c69f9f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid 10V, Negative-QTOF	splash10-001i-2900000000-20e4231db0bf17393386	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid 20V, Negative-QTOF	splash10-000i-5900000000-540205ea8a42105d51c6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid 40V, Negative-QTOF	splash10-0006-9300000000-b60af326f06f8293fadf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid 10V, Positive-QTOF	splash10-067i-0900000000-8b6be6dc51156ffb4636	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid 20V, Positive-QTOF	splash10-0a4l-8900000000-ccca1bda0218c9b80f58	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid 40V, Positive-QTOF	splash10-054o-9200000000-cb821fc744d7a6afaa36	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid 10V, Negative-QTOF	splash10-0019-0900000000-72a92f5e466c7049ab99	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid 20V, Negative-QTOF	splash10-0a4i-3900000000-eff2e7795448813622ad	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid 40V, Negative-QTOF	splash10-014l-9600000000-8734068a3766925bf32f	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

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

FDB011712

KNApSAcK ID

Not Available

Chemspider ID

2341107

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3083977

PDB ID

Not Available

ChEBI ID

173247

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

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

(±)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid → 3-(2-hydroxyphenyl)-2-(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

(±)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid → 6-[2-(2-carboxy-2-hydroxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details
(±)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid → 3,4,5-trihydroxy-6-{[2-hydroxy-3-(2-hydroxyphenyl)propanoyl]oxy}oxane-2-carboxylic acid	details

Showing metabocard for (±)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid (HMDB0033624)

MOL for HMDB0033624 ((±)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid)

3D MOL for HMDB0033624 ((±)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid)

3D SDF for HMDB0033624 ((±)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid)

3D-SDF for HMDB0033624 ((±)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid)

PDB for HMDB0033624 ((±)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid)

3D PDB for HMDB0033624 ((±)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid)

SMILES for HMDB0033624 ((±)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid)

INCHI for HMDB0033624 ((±)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid)

Structure for HMDB0033624 ((±)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid)

3D Structure for HMDB0033624 ((±)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic 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