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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:31:55 UTC

Update Date

2021-09-26 23:01:59 UTC

HMDB ID

HMDB0250502

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4(1H)-Pyridinone, 3-hydroxy-1-(3-hydroxypropyl)-2-methyl-

Description

4(1H)-Pyridinone, 3-hydroxy-1-(3-hydroxypropyl)-2-methyl-, also known as CP-41, belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group. Based on a literature review very few articles have been published on 4(1H)-Pyridinone, 3-hydroxy-1-(3-hydroxypropyl)-2-methyl-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4(1h)-pyridinone, 3-hydroxy-1-(3-hydroxypropyl)-2-methyl- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4(1H)-Pyridinone, 3-hydroxy-1-(3-hydroxypropyl)-2-methyl- 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

  Mrv1652309112109322D          

 13 13  0  0  0  0            999 V2000
    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
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    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  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  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
  3 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250502

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(O)C(=O)C=CN1CCCO

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

> <INCHI_KEY>
MZTICZXVUWMKNM-UHFFFAOYSA-N

> <FORMULA>
C9H13NO3

> <MOLECULAR_WEIGHT>
183.207

> <EXACT_MASS>
183.089543283

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.026552253508417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-1-(3-hydroxypropyl)-2-methyl-1,4-dihydropyridin-4-one

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
-0.018094322999999704

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.933695475323496

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.739019936960814

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3911540150971584

> <JCHEM_POLAR_SURFACE_AREA>
60.77000000000001

> <JCHEM_REFRACTIVITY>
51.85530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-1-(3-hydroxypropyl)-2-methylpyridin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.335   1.540   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    8                                                  
CONECT    3    2    4   13                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    2    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    3                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0250502
HETATM    1  C1  UNL     1      -1.156   1.336   1.240  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.366   0.375   0.130  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.651  -0.080  -0.128  1.00  0.00           C  
HETATM    4  O1  UNL     1      -3.761   0.276   0.595  1.00  0.00           O  
HETATM    5  C4  UNL     1      -2.771  -0.962  -1.216  1.00  0.00           C  
HETATM    6  O2  UNL     1      -3.919  -1.380  -1.461  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.703  -1.358  -1.981  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.476  -0.842  -1.630  1.00  0.00           C  
HETATM    9  N1  UNL     1      -0.297   0.011  -0.594  1.00  0.00           N  
HETATM   10  C7  UNL     1       1.007   0.506  -0.243  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.811  -0.384   0.641  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.132   0.308   0.913  1.00  0.00           C  
HETATM   13  O3  UNL     1       3.847   0.555  -0.231  1.00  0.00           O  
HETATM   14  H1  UNL     1      -0.897   2.306   0.741  1.00  0.00           H  
HETATM   15  H2  UNL     1      -0.261   1.051   1.812  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.005   1.439   1.914  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.759   0.892   1.367  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.841  -2.043  -2.814  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.409  -1.112  -2.191  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.903   1.495   0.245  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.520   0.728  -1.213  1.00  0.00           H  
HETATM   22  H9  UNL     1       2.075  -1.355   0.149  1.00  0.00           H  
HETATM   23  H10 UNL     1       1.249  -0.644   1.543  1.00  0.00           H  
HETATM   24  H11 UNL     1       3.005   1.267   1.456  1.00  0.00           H  
HETATM   25  H12 UNL     1       3.688  -0.362   1.619  1.00  0.00           H  
HETATM   26  H13 UNL     1       4.215  -0.256  -0.661  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3    9
CONECT    3    4    5
CONECT    4   17
CONECT    5    6    6    7
CONECT    7    8    8   18
CONECT    8    9   19
CONECT    9   10
CONECT   10   11   20   21
CONECT   11   12   22   23
CONECT   12   13   24   25
CONECT   13   26
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
CP-41	HMDB
CP 41	MeSH

Chemical Formula

C₉H₁₃NO₃

Average Molecular Weight

183.207

Monoisotopic Molecular Weight

183.089543283

IUPAC Name

3-hydroxy-1-(3-hydroxypropyl)-2-methyl-1,4-dihydropyridin-4-one

Traditional Name

3-hydroxy-1-(3-hydroxypropyl)-2-methylpyridin-4-one

CAS Registry Number

Not Available

SMILES

CC1=C(O)C(=O)C=CN1CCCO

InChI Identifier

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

InChI Key

MZTICZXVUWMKNM-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Methylpyridines

Direct Parent

Methylpyridines

Alternative Parents

Substituents

Dihydropyridine
Hydroxypyridine
Methylpyridine
Hydropyridine
Heteroaromatic compound
Vinylogous amide
Cyclic ketone
Azacycle
Alkanolamine
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Alcohol
Organic nitrogen compound
Organic oxide
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	-0.87	ALOGPS
logP	-0.018	ChemAxon
logS	-0.64	ALOGPS
pKa (Strongest Acidic)	11.74	ChemAxon
pKa (Strongest Basic)	-2.4	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	51.86 m³·mol⁻¹	ChemAxon
Polarizability	19.03 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]+	138.946	30932474
DeepCCS	[M-H]-	136.399	30932474
DeepCCS	[M-2H]-	172.049	30932474
DeepCCS	[M+Na]+	146.607	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4(1H)-Pyridinone, 3-hydroxy-1-(3-hydroxypropyl)-2-methyl-	CC1=C(O)C(=O)C=CN1CCCO	2531.5	Standard polar	33892256
4(1H)-Pyridinone, 3-hydroxy-1-(3-hydroxypropyl)-2-methyl-	CC1=C(O)C(=O)C=CN1CCCO	1742.7	Standard non polar	33892256
4(1H)-Pyridinone, 3-hydroxy-1-(3-hydroxypropyl)-2-methyl-	CC1=C(O)C(=O)C=CN1CCCO	1772.2	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, 3-hydroxy-1-(3-hydroxypropyl)-2-methyl- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uy0-1900000000-2ae1358f3068a2606daf	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4(1H)-Pyridinone, 3-hydroxy-1-(3-hydroxypropyl)-2-methyl- 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, 3-hydroxy-1-(3-hydroxypropyl)-2-methyl- 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, 3-hydroxy-1-(3-hydroxypropyl)-2-methyl- 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, 3-hydroxy-1-(3-hydroxypropyl)-2-methyl- 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, 3-hydroxy-1-(3-hydroxypropyl)-2-methyl- 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, 3-hydroxy-1-(3-hydroxypropyl)-2-methyl- 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, 3-hydroxy-1-(3-hydroxypropyl)-2-methyl- 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, 3-hydroxy-1-(3-hydroxypropyl)-2-methyl- 10V, Positive-QTOF	splash10-001i-0900000000-ff69baa6b0d1f748fd06	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4(1H)-Pyridinone, 3-hydroxy-1-(3-hydroxypropyl)-2-methyl- 20V, Positive-QTOF	splash10-000l-1900000000-f5ef420494d21f1b08de	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4(1H)-Pyridinone, 3-hydroxy-1-(3-hydroxypropyl)-2-methyl- 40V, Positive-QTOF	splash10-06s9-8900000000-8cc477dd294cecac4b9f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4(1H)-Pyridinone, 3-hydroxy-1-(3-hydroxypropyl)-2-methyl- 10V, Negative-QTOF	splash10-001i-0900000000-5de28586593a1cd84717	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4(1H)-Pyridinone, 3-hydroxy-1-(3-hydroxypropyl)-2-methyl- 20V, Negative-QTOF	splash10-03e9-0900000000-122707e09e45298a3d0a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4(1H)-Pyridinone, 3-hydroxy-1-(3-hydroxypropyl)-2-methyl- 40V, Negative-QTOF	splash10-0abc-6900000000-29254e5b42a067314006	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

84416

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

93513

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, 3-hydroxy-1-(3-hydroxypropyl)-2-methyl- (HMDB0250502)

MOL for HMDB0250502 (4(1H)-Pyridinone, 3-hydroxy-1-(3-hydroxypropyl)-2-methyl-)

3D MOL for HMDB0250502 (4(1H)-Pyridinone, 3-hydroxy-1-(3-hydroxypropyl)-2-methyl-)

3D SDF for HMDB0250502 (4(1H)-Pyridinone, 3-hydroxy-1-(3-hydroxypropyl)-2-methyl-)

3D-SDF for HMDB0250502 (4(1H)-Pyridinone, 3-hydroxy-1-(3-hydroxypropyl)-2-methyl-)

PDB for HMDB0250502 (4(1H)-Pyridinone, 3-hydroxy-1-(3-hydroxypropyl)-2-methyl-)

3D PDB for HMDB0250502 (4(1H)-Pyridinone, 3-hydroxy-1-(3-hydroxypropyl)-2-methyl-)

SMILES for HMDB0250502 (4(1H)-Pyridinone, 3-hydroxy-1-(3-hydroxypropyl)-2-methyl-)

INCHI for HMDB0250502 (4(1H)-Pyridinone, 3-hydroxy-1-(3-hydroxypropyl)-2-methyl-)

Structure for HMDB0250502 (4(1H)-Pyridinone, 3-hydroxy-1-(3-hydroxypropyl)-2-methyl-)

3D Structure for HMDB0250502 (4(1H)-Pyridinone, 3-hydroxy-1-(3-hydroxypropyl)-2-methyl-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra