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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:38:46 UTC

Update Date

2021-09-26 22:52:16 UTC

HMDB ID

HMDB0244490

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4(1H)-Pyridinone, 2-ethyl-3-hydroxy-1-(2-hydroxyethyl)-

Description

4(1H)-Pyridinone, 2-ethyl-3-hydroxy-1-(2-hydroxyethyl)- belongs to the class of organic compounds known as hydroxypyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a hydroxyl group. Based on a literature review very few articles have been published on 4(1H)-Pyridinone, 2-ethyl-3-hydroxy-1-(2-hydroxyethyl)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4(1h)-pyridinone, 2-ethyl-3-hydroxy-1-(2-hydroxyethyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4(1H)-Pyridinone, 2-ethyl-3-hydroxy-1-(2-hydroxyethyl)- is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309102123392D          

 13 13  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
    0.7145    2.0625    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   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244490

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=C(O)C(=O)C=CN1CCO

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO3/c1-2-7-9(13)8(12)3-4-10(7)5-6-11/h3-4,11,13H,2,5-6H2,1H3

> <INCHI_KEY>
QEUNHAYEJPIRIA-UHFFFAOYSA-N

> <FORMULA>
C9H13NO3

> <MOLECULAR_WEIGHT>
183.207

> <EXACT_MASS>
183.089543283

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.810756598172798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethyl-3-hydroxy-1-(2-hydroxyethyl)-1,4-dihydropyridin-4-one

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
0.4444683330000003

> <ALOGPS_LOGS>
-0.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.59491337752759

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.692869249125055

> <JCHEM_PKA_STRONGEST_BASIC>
-2.551094714648767

> <JCHEM_POLAR_SURFACE_AREA>
60.77000000000001

> <JCHEM_REFRACTIVITY>
51.51390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.96e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethyl-3-hydroxy-1-(2-hydroxyethyl)pyridin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   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  -0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+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   0.000   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5   13                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    3   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    4                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0244490
HETATM    1  C1  UNL     1      -2.137  -1.597   0.115  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.101  -0.911  -0.759  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.570   0.297  -0.134  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.412   1.418  -0.143  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.674   1.382  -0.715  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.999   2.608   0.429  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.763   3.611   0.416  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.248   2.655   0.999  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.031   1.525   0.978  1.00  0.00           C  
HETATM   10  N1  UNL     1       0.648   0.350   0.424  1.00  0.00           N  
HETATM   11  C8  UNL     1       1.487  -0.812   0.406  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.394  -0.862  -0.805  1.00  0.00           C  
HETATM   13  O3  UNL     1       3.148  -2.035  -0.704  1.00  0.00           O  
HETATM   14  H1  UNL     1      -1.779  -2.609   0.392  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.115  -1.696  -0.398  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.256  -0.997   1.061  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.632  -0.635  -1.718  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.368  -1.666  -1.072  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.111   0.611  -1.157  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.608   3.584   1.462  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.018   1.532   1.420  1.00  0.00           H  
HETATM   22  H9  UNL     1       2.188  -0.826   1.288  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.950  -1.772   0.457  1.00  0.00           H  
HETATM   24  H11 UNL     1       3.125  -0.023  -0.804  1.00  0.00           H  
HETATM   25  H12 UNL     1       1.778  -0.900  -1.701  1.00  0.00           H  
HETATM   26  H13 UNL     1       3.295  -2.230   0.263  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4    4   10
CONECT    4    5    6
CONECT    5   19
CONECT    6    7    7    8
CONECT    8    9    9   20
CONECT    9   10   21
CONECT   10   11
CONECT   11   12   22   23
CONECT   12   13   24   25
CONECT   13   26
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₉H₁₃NO₃

Average Molecular Weight

183.207

Monoisotopic Molecular Weight

183.089543283

IUPAC Name

2-ethyl-3-hydroxy-1-(2-hydroxyethyl)-1,4-dihydropyridin-4-one

Traditional Name

2-ethyl-3-hydroxy-1-(2-hydroxyethyl)pyridin-4-one

CAS Registry Number

Not Available

SMILES

CCC1=C(O)C(=O)C=CN1CCO

InChI Identifier

InChI=1S/C9H13NO3/c1-2-7-9(13)8(12)3-4-10(7)5-6-11/h3-4,11,13H,2,5-6H2,1H3

InChI Key

QEUNHAYEJPIRIA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxypyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a hydroxyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Hydroxypyridines

Direct Parent

Hydroxypyridines

Alternative Parents

Substituents

Dihydropyridine
Hydroxypyridine
Hydropyridine
Heteroaromatic compound
Vinylogous amide
Cyclic ketone
Azacycle
Alkanolamine
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Alcohol
Organic nitrogen compound
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	-0.74	ALOGPS
logP	0.44	ChemAxon
logS	-0.57	ALOGPS
pKa (Strongest Acidic)	11.69	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	60.77 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	51.51 m³·mol⁻¹	ChemAxon
Polarizability	18.81 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]+	138.655	30932474
DeepCCS	[M-H]-	135.908	30932474
DeepCCS	[M-2H]-	171.848	30932474
DeepCCS	[M+Na]+	147.213	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4(1H)-Pyridinone, 2-ethyl-3-hydroxy-1-(2-hydroxyethyl)-	CCC1=C(O)C(=O)C=CN1CCO	2539.6	Standard polar	33892256
4(1H)-Pyridinone, 2-ethyl-3-hydroxy-1-(2-hydroxyethyl)-	CCC1=C(O)C(=O)C=CN1CCO	1684.9	Standard non polar	33892256
4(1H)-Pyridinone, 2-ethyl-3-hydroxy-1-(2-hydroxyethyl)-	CCC1=C(O)C(=O)C=CN1CCO	1686.6	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 - 4(1H)-Pyridinone, 2-ethyl-3-hydroxy-1-(2-hydroxyethyl)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uxr-2900000000-426ba4f0e9051893f38c	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4(1H)-Pyridinone, 2-ethyl-3-hydroxy-1-(2-hydroxyethyl)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4(1H)-Pyridinone, 2-ethyl-3-hydroxy-1-(2-hydroxyethyl)- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4(1H)-Pyridinone, 2-ethyl-3-hydroxy-1-(2-hydroxyethyl)- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4(1H)-Pyridinone, 2-ethyl-3-hydroxy-1-(2-hydroxyethyl)- GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4(1H)-Pyridinone, 2-ethyl-3-hydroxy-1-(2-hydroxyethyl)- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4(1H)-Pyridinone, 2-ethyl-3-hydroxy-1-(2-hydroxyethyl)- GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4(1H)-Pyridinone, 2-ethyl-3-hydroxy-1-(2-hydroxyethyl)- GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	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 - 4(1H)-Pyridinone, 2-ethyl-3-hydroxy-1-(2-hydroxyethyl)- 10V, Positive-QTOF	splash10-00l6-0900000000-61c8fdb0d0987ad9f430	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4(1H)-Pyridinone, 2-ethyl-3-hydroxy-1-(2-hydroxyethyl)- 20V, Positive-QTOF	splash10-00l6-0900000000-7fb0607d5fb66af6885c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4(1H)-Pyridinone, 2-ethyl-3-hydroxy-1-(2-hydroxyethyl)- 40V, Positive-QTOF	splash10-00dm-9500000000-84debd6e0d8087f6231d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4(1H)-Pyridinone, 2-ethyl-3-hydroxy-1-(2-hydroxyethyl)- 10V, Negative-QTOF	splash10-001i-0900000000-05999f0eb5c98e371104	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4(1H)-Pyridinone, 2-ethyl-3-hydroxy-1-(2-hydroxyethyl)- 20V, Negative-QTOF	splash10-0f8i-0900000000-cb7caad264f56bffe93a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4(1H)-Pyridinone, 2-ethyl-3-hydroxy-1-(2-hydroxyethyl)- 40V, Negative-QTOF	splash10-074r-5900000000-9c6fd51d06b518c11499	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

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	Not Specified	Not Specified	Normal	31557052	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

77897

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86379

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 4(1H)-Pyridinone, 2-ethyl-3-hydroxy-1-(2-hydroxyethyl)- (HMDB0244490)

MOL for HMDB0244490 (4(1H)-Pyridinone, 2-ethyl-3-hydroxy-1-(2-hydroxyethyl)-)

3D MOL for HMDB0244490 (4(1H)-Pyridinone, 2-ethyl-3-hydroxy-1-(2-hydroxyethyl)-)

3D SDF for HMDB0244490 (4(1H)-Pyridinone, 2-ethyl-3-hydroxy-1-(2-hydroxyethyl)-)

3D-SDF for HMDB0244490 (4(1H)-Pyridinone, 2-ethyl-3-hydroxy-1-(2-hydroxyethyl)-)

PDB for HMDB0244490 (4(1H)-Pyridinone, 2-ethyl-3-hydroxy-1-(2-hydroxyethyl)-)

3D PDB for HMDB0244490 (4(1H)-Pyridinone, 2-ethyl-3-hydroxy-1-(2-hydroxyethyl)-)

SMILES for HMDB0244490 (4(1H)-Pyridinone, 2-ethyl-3-hydroxy-1-(2-hydroxyethyl)-)

INCHI for HMDB0244490 (4(1H)-Pyridinone, 2-ethyl-3-hydroxy-1-(2-hydroxyethyl)-)

Structure for HMDB0244490 (4(1H)-Pyridinone, 2-ethyl-3-hydroxy-1-(2-hydroxyethyl)-)

3D Structure for HMDB0244490 (4(1H)-Pyridinone, 2-ethyl-3-hydroxy-1-(2-hydroxyethyl)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra