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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:41:02 UTC

Update Date

2021-09-26 23:03:19 UTC

HMDB ID

HMDB0251346

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dihydroxyphenyl-valerolactone

Description

Dihydroxyphenyl-valerolactone belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. Based on a literature review a small amount of articles have been published on Dihydroxyphenyl-valerolactone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dihydroxyphenyl-valerolactone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dihydroxyphenyl-valerolactone 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

  Mrv1652309112110412D          

 15 16  0  0  0  0            999 V2000
    1.0416   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272   -2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873   -2.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873   -1.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1018   -1.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272   -1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -1.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -1.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8847   -0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720    0.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348    1.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103    1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3770    0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251346

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CCOC(=O)C1(O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O4/c12-9-6-7-15-10(13)11(9,14)8-4-2-1-3-5-8/h1-5,9,12,14H,6-7H2

> <INCHI_KEY>
LMESPAQBGCFPFB-UHFFFAOYSA-N

> <FORMULA>
C11H12O4

> <MOLECULAR_WEIGHT>
208.213

> <EXACT_MASS>
208.073558866

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.408295603680543

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-dihydroxy-3-phenyloxan-2-one

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
0.37578748566666664

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.369369564082206

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.831502563553167

> <JCHEM_PKA_STRONGEST_BASIC>
-3.429443688847466

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
52.29650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxy-3-phenyloxan-2-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       1.944  -4.440   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.611  -5.210   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.723  -4.440   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.723  -2.900   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.057  -2.130   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.611  -2.130   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.944  -2.900   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.278  -2.130   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.112  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.651  -0.716   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.374   0.643   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.558   1.949   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.019   1.896   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.704   0.536   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    9   15                                             
CONECT    7    6    1    8                                                  
CONECT    8    7                                                            
CONECT    9    6   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15    6                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0251346
HETATM    1  O1  UNL     1      -0.110   2.265   1.056  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.923   1.407   0.573  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.133   1.825   0.085  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.993   0.870  -0.495  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.232  -0.249  -1.171  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.277  -0.922  -0.236  1.00  0.00           C  
HETATM    7  O3  UNL     1      -2.035  -1.806   0.564  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.457  -0.000   0.590  1.00  0.00           C  
HETATM    9  O4  UNL     1      -0.550  -0.424   1.934  1.00  0.00           O  
HETATM   10  C6  UNL     1       0.981   0.015   0.204  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.432   0.784  -0.874  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.760   0.799  -1.232  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.699   0.064  -0.549  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.275  -0.700   0.518  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.945  -0.715   0.876  1.00  0.00           C  
HETATM   16  H1  UNL     1      -3.614   0.379   0.310  1.00  0.00           H  
HETATM   17  H2  UNL     1      -3.650   1.353  -1.228  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.010  -1.020  -1.446  1.00  0.00           H  
HETATM   19  H4  UNL     1      -1.777   0.066  -2.125  1.00  0.00           H  
HETATM   20  H5  UNL     1      -0.625  -1.589  -0.855  1.00  0.00           H  
HETATM   21  H6  UNL     1      -2.400  -1.267   1.317  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.430  -1.400   2.003  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.673   1.347  -1.388  1.00  0.00           H  
HETATM   24  H9  UNL     1       3.054   1.408  -2.070  1.00  0.00           H  
HETATM   25  H10 UNL     1       4.748   0.094  -0.853  1.00  0.00           H  
HETATM   26  H11 UNL     1       4.025  -1.271   1.044  1.00  0.00           H  
HETATM   27  H12 UNL     1       1.625  -1.313   1.707  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    8
CONECT    3    4
CONECT    4    5   16   17
CONECT    5    6   18   19
CONECT    6    7    8   20
CONECT    7   21
CONECT    8    9   10
CONECT    9   22
CONECT   10   11   11   15
CONECT   11   12   23
CONECT   12   13   13   24
CONECT   13   14   25
CONECT   14   15   15   26
CONECT   15   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5-(3,4-Dihydroxyphenyl)-gamma-valerolactone	HMDB
(-)-5-(3',4'-Dihydroxyphenyl)-valerolactone	HMDB
(-)-5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone	HMDB

Chemical Formula

C₁₁H₁₂O₄

Average Molecular Weight

208.213

Monoisotopic Molecular Weight

208.073558866

IUPAC Name

3,4-dihydroxy-3-phenyloxan-2-one

Traditional Name

3,4-dihydroxy-3-phenyloxan-2-one

CAS Registry Number

Not Available

SMILES

OC1CCOC(=O)C1(O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C11H12O4/c12-9-6-7-15-10(13)11(9,14)8-4-2-1-3-5-8/h1-5,9,12,14H,6-7H2

InChI Key

LMESPAQBGCFPFB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Delta valerolactones

Direct Parent

Delta valerolactones

Alternative Parents

Substituents

Delta_valerolactone
Delta valerolactone
Benzenoid
Oxane
Monocyclic benzene moiety
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
1,2-diol
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	0.37	ALOGPS
logP	0.38	ChemAxon
logS	-0.75	ALOGPS
pKa (Strongest Acidic)	10.83	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	52.3 m³·mol⁻¹	ChemAxon
Polarizability	20.41 Å³	ChemAxon
Number of Rings	2	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]+	143.405	30932474
DeepCCS	[M-H]-	141.047	30932474
DeepCCS	[M-2H]-	175.8	30932474
DeepCCS	[M+Na]+	151.252	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydroxyphenyl-valerolactone	OC1CCOC(=O)C1(O)C1=CC=CC=C1	2832.1	Standard polar	33892256
Dihydroxyphenyl-valerolactone	OC1CCOC(=O)C1(O)C1=CC=CC=C1	1840.8	Standard non polar	33892256
Dihydroxyphenyl-valerolactone	OC1CCOC(=O)C1(O)C1=CC=CC=C1	1926.8	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 - Dihydroxyphenyl-valerolactone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0m29-4900000000-ffe9e3bd4ad4c7bb6aac	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroxyphenyl-valerolactone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroxyphenyl-valerolactone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroxyphenyl-valerolactone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroxyphenyl-valerolactone GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroxyphenyl-valerolactone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroxyphenyl-valerolactone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroxyphenyl-valerolactone GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	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 - Dihydroxyphenyl-valerolactone 10V, Positive-QTOF	splash10-0a4l-0890000000-1fa200c37230ffe7d1e4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroxyphenyl-valerolactone 20V, Positive-QTOF	splash10-0a6u-5920000000-c75f8a329e1b3edb3f19	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroxyphenyl-valerolactone 40V, Positive-QTOF	splash10-004i-9200000000-9981eed952b14eb96582	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroxyphenyl-valerolactone 10V, Negative-QTOF	splash10-0a4i-0490000000-a4cd6536adb2e0e29887	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroxyphenyl-valerolactone 20V, Negative-QTOF	splash10-0a6r-6910000000-12137e6d986c56316c29	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroxyphenyl-valerolactone 40V, Negative-QTOF	splash10-05r3-8900000000-8c99846845b172aa7fc8	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129858541

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 Dihydroxyphenyl-valerolactone (HMDB0251346)

MOL for HMDB0251346 (Dihydroxyphenyl-valerolactone)

3D MOL for HMDB0251346 (Dihydroxyphenyl-valerolactone)

3D SDF for HMDB0251346 (Dihydroxyphenyl-valerolactone)

3D-SDF for HMDB0251346 (Dihydroxyphenyl-valerolactone)

PDB for HMDB0251346 (Dihydroxyphenyl-valerolactone)

3D PDB for HMDB0251346 (Dihydroxyphenyl-valerolactone)

SMILES for HMDB0251346 (Dihydroxyphenyl-valerolactone)

INCHI for HMDB0251346 (Dihydroxyphenyl-valerolactone)

Structure for HMDB0251346 (Dihydroxyphenyl-valerolactone)

3D Structure for HMDB0251346 (Dihydroxyphenyl-valerolactone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra