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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:09:44 UTC

Update Date

2022-03-07 02:56:39 UTC

HMDB ID

HMDB0040603

Secondary Accession Numbers

HMDB40603

Metabolite Identification

Common Name

(±)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol

Description

(±)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. Based on a literature review very few articles have been published on (±)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol.

Structure

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

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      -1.386   2.311   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.619   1.541   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.619   0.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.386  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.001   0.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.001   1.541   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.006   2.311   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.006   2.311   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.619   1.541   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.619   0.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.386  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.386  -2.311   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.006  -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                                                       
CONECT    5    4    6   11                                                  
CONECT    6    1    5                                                       
CONECT    7    2                                                            
CONECT    8    9                                                            
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11    5   10   12                                                  
CONECT   12   11                                                            
CONECT   13   10                                                            
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
1-(4-Hydroxyphenyl)-1,2,3-propanetriol, 9ci	HMDB
5,8-Dihydroquinoline-5,8-dione	HMDB
5,8-Quinolinedione	HMDB

Chemical Formula

C₉H₁₂O₄

Average Molecular Weight

184.1892

Monoisotopic Molecular Weight

184.073558872

IUPAC Name

1-(4-hydroxyphenyl)propane-1,2,3-triol

Traditional Name

1-(4-hydroxyphenyl)propane-1,2,3-triol

CAS Registry Number

25743-67-3

SMILES

OCC(O)C(O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C9H12O4/c10-5-8(12)9(13)6-1-3-7(11)4-2-6/h1-4,8-13H,5H2

InChI Key

DGMSJCVOBYTYTE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-2-unsubstituted benzenoids

Direct Parent

1-hydroxy-2-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-2-unsubstituted benzenoid
Sugar alcohol
Monocyclic benzene moiety
Secondary alcohol
Polyol
Organic oxygen compound
Hydrocarbon derivative
Aromatic alcohol
Primary alcohol
Organooxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

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
Water Solubility	33.4 g/L	ALOGPS
logP	-0.9	ALOGPS
logP	-0.36	ChemAxon
logS	-0.74	ALOGPS
pKa (Strongest Acidic)	9.47	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	46.78 m³·mol⁻¹	ChemAxon
Polarizability	18.33 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]+	141.582	31661259
DarkChem	[M-H]-	136.694	31661259
DeepCCS	[M+H]+	138.897	30932474
DeepCCS	[M-H]-	136.023	30932474
DeepCCS	[M-2H]-	172.382	30932474
DeepCCS	[M+Na]+	147.921	30932474
AllCCS	[M+H]+	142.0	32859911
AllCCS	[M+H-H2O]+	137.9	32859911
AllCCS	[M+NH4]+	145.9	32859911
AllCCS	[M+Na]+	147.1	32859911
AllCCS	[M-H]-	139.3	32859911
AllCCS	[M+Na-2H]-	140.2	32859911
AllCCS	[M+HCOO]-	141.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(??)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol	OCC(O)C(O)C1=CC=C(O)C=C1	3511.8	Standard polar	33892256
(??)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol	OCC(O)C(O)C1=CC=C(O)C=C1	1960.1	Standard non polar	33892256
(??)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol	OCC(O)C(O)C1=CC=C(O)C=C1	1901.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(??)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol,1TMS,isomer #1	C[Si](C)(C)OCC(O)C(O)C1=CC=C(O)C=C1	1945.0	Semi standard non polar	33892256
(??)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol,1TMS,isomer #2	C[Si](C)(C)OC(CO)C(O)C1=CC=C(O)C=C1	1934.8	Semi standard non polar	33892256
(??)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol,1TMS,isomer #3	C[Si](C)(C)OC(C1=CC=C(O)C=C1)C(O)CO	1933.0	Semi standard non polar	33892256
(??)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol,1TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C(O)C(O)CO)C=C1	1912.9	Semi standard non polar	33892256
(??)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol,2TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C1=CC=C(O)C=C1	2004.0	Semi standard non polar	33892256
(??)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol,2TMS,isomer #2	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C1=CC=C(O)C=C1	2026.4	Semi standard non polar	33892256
(??)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol,2TMS,isomer #3	C[Si](C)(C)OCC(O)C(O)C1=CC=C(O[Si](C)(C)C)C=C1	1961.3	Semi standard non polar	33892256
(??)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol,2TMS,isomer #4	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C1=CC=C(O)C=C1	1990.8	Semi standard non polar	33892256
(??)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C(O)C(CO)O[Si](C)(C)C)C=C1	1928.5	Semi standard non polar	33892256
(??)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C(O[Si](C)(C)C)C(O)CO)C=C1	1893.0	Semi standard non polar	33892256
(??)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol,3TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC=C(O)C=C1	1959.0	Semi standard non polar	33892256
(??)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol,3TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C1=CC=C(O[Si](C)(C)C)C=C1	1945.8	Semi standard non polar	33892256
(??)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol,3TMS,isomer #3	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1	1913.0	Semi standard non polar	33892256
(??)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)C=C1	1901.5	Semi standard non polar	33892256
(??)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol,4TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1	1917.7	Semi standard non polar	33892256
(??)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O)C(O)C1=CC=C(O)C=C1	2202.1	Semi standard non polar	33892256
(??)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CO)C(O)C1=CC=C(O)C=C1	2185.5	Semi standard non polar	33892256
(??)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(C1=CC=C(O)C=C1)C(O)CO	2194.8	Semi standard non polar	33892256
(??)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)C(O)CO)C=C1	2157.1	Semi standard non polar	33892256
(??)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C1=CC=C(O)C=C1	2446.5	Semi standard non polar	33892256
(??)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1	2458.4	Semi standard non polar	33892256
(??)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O)C(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	2453.6	Semi standard non polar	33892256
(??)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1	2447.3	Semi standard non polar	33892256
(??)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)C(CO)O[Si](C)(C)C(C)(C)C)C=C1	2424.7	Semi standard non polar	33892256
(??)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O[Si](C)(C)C(C)(C)C)C(O)CO)C=C1	2399.7	Semi standard non polar	33892256
(??)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1	2652.8	Semi standard non polar	33892256
(??)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	2648.2	Semi standard non polar	33892256
(??)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	2617.6	Semi standard non polar	33892256
(??)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)C=C1	2597.3	Semi standard non polar	33892256
(??)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	2819.6	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 - (±)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-3900000000-244f531101742598034f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol GC-MS (4 TMS) - 70eV, Positive	splash10-066r-3193400000-e94c82ec01af190b2cfd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 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 - (±)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 10V, Positive-QTOF	splash10-00kr-1900000000-f6d6ea612c4cc1460fd3	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 20V, Positive-QTOF	splash10-01bj-2900000000-5dedc53ea9ee48f6ff3b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 40V, Positive-QTOF	splash10-06xw-9400000000-2f8ddb56e15f2a3b860b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 10V, Negative-QTOF	splash10-001i-1900000000-84ca3f5e3061ad541158	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 20V, Negative-QTOF	splash10-0006-9800000000-00c0782dbd6d551deda5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 40V, Negative-QTOF	splash10-052f-9100000000-0355096ee1ea909ab23a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 10V, Positive-QTOF	splash10-05mt-1900000000-6b18172e100225f17acc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 20V, Positive-QTOF	splash10-000b-2900000000-8ee4934c9fd8fa260f70	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 40V, Positive-QTOF	splash10-014i-9100000000-9a98043eea39514d9444	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 10V, Negative-QTOF	splash10-001i-1900000000-ed35952e082fdafe7c68	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 20V, Negative-QTOF	splash10-052f-9500000000-2371c6805cb34bf64f00	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 40V, Negative-QTOF	splash10-000f-9800000000-1cfe76ea93c4624cbf8a	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹H 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

FDB020391

KNApSAcK ID

Not Available

Chemspider ID

9270415

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11095273

PDB ID

Not Available

ChEBI ID

173248

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.. .

Showing metabocard for (±)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol (HMDB0040603)

MOL for HMDB0040603 ((±)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol)

3D MOL for HMDB0040603 ((±)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol)

3D SDF for HMDB0040603 ((±)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol)

3D-SDF for HMDB0040603 ((±)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol)

PDB for HMDB0040603 ((±)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol)

3D PDB for HMDB0040603 ((±)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol)

SMILES for HMDB0040603 ((±)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol)

INCHI for HMDB0040603 ((±)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol)

Structure for HMDB0040603 ((±)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol)

3D Structure for HMDB0040603 ((±)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra