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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-12 03:36:41 UTC

Update Date

2023-02-21 17:28:55 UTC

HMDB ID

HMDB0041692

Secondary Accession Numbers

HMDB41692

Metabolite Identification

Common Name

5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone

Description

5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. Based on a literature review very few articles have been published on 5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone.

Structure

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


  Mrv0541 12021206432D          

 15 16  0  0  0  0            999 V2000
    3.6241   -6.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096   -6.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096   -7.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6241   -7.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3386   -7.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3386   -6.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0530   -6.1286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6241   -8.6036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1952   -6.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4807   -6.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133   -6.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1458   -6.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008   -7.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258   -7.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388   -6.2861    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
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 14 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041692

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(CC2CCC(=O)O2)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O4/c12-8-3-7(4-9(13)6-8)5-10-1-2-11(14)15-10/h3-4,6,10,12-13H,1-2,5H2

> <INCHI_KEY>
WAKFBGOXOFLZLZ-UHFFFAOYSA-N

> <FORMULA>
C11H12O4

> <MOLECULAR_WEIGHT>
208.2106

> <EXACT_MASS>
208.073558872

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.79975221647445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3,5-dihydroxyphenyl)methyl]oxolan-2-one

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
1.6153220546666665

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.648682442384866

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.18696934572943

> <JCHEM_PKA_STRONGEST_BASIC>
-5.67117818466279

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
53.307700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(3,5-dihydroxyphenyl)methyl]oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-DEC-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-DEC-12         0                                  
HETATM    1  C   UNK     0       6.765 -11.440   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.431 -12.210   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.431 -13.750   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.765 -14.520   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.099 -13.750   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.099 -12.210   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.432 -11.440   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       6.765 -16.060   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.098 -11.440   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.764 -12.210   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.518 -11.305   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.272 -12.210   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.748 -13.675   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.288 -13.675   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.192 -11.734   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    4                                                            
CONECT    9    2   10                                                       
CONECT   10    9   14   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   12                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0041692
HETATM    1  O1  UNL     1      -2.776  -3.293   0.593  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.476  -2.121   0.333  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.356  -1.169  -0.395  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.048   0.137   0.310  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.573  -0.025   0.614  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.786   0.718  -0.427  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.659   0.637  -0.241  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.374  -0.386  -0.833  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.736  -0.511  -0.691  1.00  0.00           C  
HETATM   10  O2  UNL     1       3.406  -1.552  -1.303  1.00  0.00           O  
HETATM   11  C9  UNL     1       3.406   0.421   0.068  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.729   1.461   0.678  1.00  0.00           C  
HETATM   13  O3  UNL     1       3.439   2.400   1.449  1.00  0.00           O  
HETATM   14  C11 UNL     1       1.364   1.553   0.513  1.00  0.00           C  
HETATM   15  O4  UNL     1      -1.319  -1.410   0.621  1.00  0.00           O  
HETATM   16  H1  UNL     1      -3.012  -1.143  -1.457  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.423  -1.451  -0.307  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.193   0.995  -0.374  1.00  0.00           H  
HETATM   19  H4  UNL     1      -3.667   0.189   1.224  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.380   0.441   1.609  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.161   1.760  -0.444  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.045   0.283  -1.435  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.822  -1.119  -1.434  1.00  0.00           H  
HETATM   24  H9  UNL     1       4.395  -1.705  -1.244  1.00  0.00           H  
HETATM   25  H10 UNL     1       4.490   0.356   0.204  1.00  0.00           H  
HETATM   26  H11 UNL     1       3.523   2.151   2.434  1.00  0.00           H  
HETATM   27  H12 UNL     1       0.873   2.386   1.010  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6   15   20
CONECT    6    7   21   22
CONECT    7    8    8   14
CONECT    8    9   23
CONECT    9   10   11   11
CONECT   10   24
CONECT   11   12   25
CONECT   12   13   14   14
CONECT   13   26
CONECT   14   27
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-(3',5'-Dihydroxyphenyl)-g-valerolactone	Generator
5-(3',5'-Dihydroxyphenyl)-γ-valerolactone	Generator

Chemical Formula

C₁₁H₁₂O₄

Average Molecular Weight

208.2106

Monoisotopic Molecular Weight

208.073558872

IUPAC Name

5-[(3,5-dihydroxyphenyl)methyl]oxolan-2-one

Traditional Name

5-[(3,5-dihydroxyphenyl)methyl]oxolan-2-one

CAS Registry Number

Not Available

SMILES

OC1=CC(CC2CCC(=O)O2)=CC(O)=C1

InChI Identifier

InChI=1S/C11H12O4/c12-8-3-7(4-9(13)6-8)5-10-1-2-11(14)15-10/h3-4,6,10,12-13H,1-2,5H2

InChI Key

WAKFBGOXOFLZLZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Gamma butyrolactone
Tetrahydrofuran
Carboxylic acid ester
Lactone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Carbonyl group
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: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 12184788)

Cellular substructure

Extracellular (HMDB: HMDB0041692)
Cytoplasm (HMDB: HMDB0041692)

Source

Exogenous

Exogenous (HMDB: HMDB0041692)

Food

Food (HMDB: HMDB0041692)

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0041692)

Tea

Tea products (HMDB: HMDB0041692)

Nut

Nuts (HMDB: HMDB0041692)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0041692)

Fruit

Berries (HMDB: HMDB0041692)

Pome

Apple (HMDB: HMDB0041692)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041692)

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	1.51 g/L	ALOGPS
logP	1.39	ALOGPS
logP	1.62	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	9.19	ChemAxon
pKa (Strongest Basic)	-5.7	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	2	ChemAxon
Refractivity	53.31 m³·mol⁻¹	ChemAxon
Polarizability	20.8 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
DarkChem	[M+H]+	149.276	31661259
DarkChem	[M-H]-	148.746	31661259
DeepCCS	[M+H]+	146.863	30932474
DeepCCS	[M-H]-	144.467	30932474
DeepCCS	[M-2H]-	179.041	30932474
DeepCCS	[M+Na]+	153.589	30932474
AllCCS	[M+H]+	146.9	32859911
AllCCS	[M+H-H2O]+	142.6	32859911
AllCCS	[M+NH4]+	150.9	32859911
AllCCS	[M+Na]+	152.0	32859911
AllCCS	[M-H]-	147.0	32859911
AllCCS	[M+Na-2H]-	147.2	32859911
AllCCS	[M+HCOO]-	147.4	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.	3.9 minutes	32390414
Predicted by Siyang on May 30, 2022	10.5275 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.32 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	26.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1399.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	282.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	126.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	161.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	470.2 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	350.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	244.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	829.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	339.3 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	1143.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	264.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	288.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	477.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	221.6 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	160.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone	OC1=CC(CC2CCC(=O)O2)=CC(O)=C1	3522.2	Standard polar	33892256
5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone	OC1=CC(CC2CCC(=O)O2)=CC(O)=C1	2166.7	Standard non polar	33892256
5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone	OC1=CC(CC2CCC(=O)O2)=CC(O)=C1	2337.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone,1TMS,isomer #1	C[Si](C)(C)OC1=CC(O)=CC(CC2CCC(=O)O2)=C1	2081.5	Semi standard non polar	33892256
5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone,2TMS,isomer #1	C[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(O[Si](C)(C)C)=C1	2141.3	Semi standard non polar	33892256
5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC2CCC(=O)O2)=C1	2355.6	Semi standard non polar	33892256
5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(O[Si](C)(C)C(C)(C)C)=C1	2636.1	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 - 5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0h53-4900000000-3ddda34191b5a135743e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone GC-MS (2 TMS) - 70eV, Positive	splash10-0103-6092000000-f535080113881736c8ab	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone 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 - 5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone 10V, Positive-QTOF	splash10-0a4i-0590000000-311147831b464028ad76	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone 20V, Positive-QTOF	splash10-053b-1920000000-2fb5528bf99be654c970	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone 40V, Positive-QTOF	splash10-00ds-8900000000-df4ea05dc0edde19aabb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone 10V, Negative-QTOF	splash10-0a4i-0390000000-a9acbc7be2bb4772de08	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone 20V, Negative-QTOF	splash10-0bt9-0970000000-5527cc37f37d2b0cc4db	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone 40V, Negative-QTOF	splash10-0bt9-4900000000-bb42c3736f03e951ab7f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone 10V, Negative-QTOF	splash10-0ab9-0980000000-16824010cb7b83ea0982	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone 20V, Negative-QTOF	splash10-0540-9810000000-895b89b91627db6abc6a	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone 40V, Negative-QTOF	splash10-007c-4900000000-3d6fbf843fbdda2cd07a	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone 10V, Positive-QTOF	splash10-05fr-4940000000-34418108eeafdfd8ddc1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone 20V, Positive-QTOF	splash10-05gi-8900000000-91a8e3c0cab4f4706cb0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone 40V, Positive-QTOF	splash10-0a4r-7900000000-e1530ea49020d41c2da6	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

Blood
Urine

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	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 985	12184788	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 985	18433082	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	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

FDB029856

KNApSAcK ID

Not Available

Chemspider ID

35015219

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

52920453

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

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

Enzymes

Enzyme Details

1. 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

5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone → 3,4,5-trihydroxy-6-{3-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid	details

Showing metabocard for 5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone (HMDB0041692)

MOL for HMDB0041692 (5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone)

3D MOL for HMDB0041692 (5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone)

3D SDF for HMDB0041692 (5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone)

3D-SDF for HMDB0041692 (5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone)

PDB for HMDB0041692 (5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone)

3D PDB for HMDB0041692 (5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone)

SMILES for HMDB0041692 (5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone)

INCHI for HMDB0041692 (5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone)

Structure for HMDB0041692 (5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone)

3D Structure for HMDB0041692 (5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra

Enzymes

Reactions