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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:47:15 UTC

Update Date

2022-03-07 02:53:12 UTC

HMDB ID

HMDB0032018

Secondary Accession Numbers

HMDB32018

Metabolite Identification

Common Name

Phenyl salicylate

Description

Phenyl salicylate, also known as salol or musol, belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). Phenyl salicylate is a mild, sweet, and balsam tasting compound. Phenyl salicylate is a potentially toxic compound. Phenyl salicylate is used as a food additive ("EAFUS: Everything Added to Food in the United States. "). It is hydrolyzed to salicylic acid . It is used for the treatment of inflammation in the lower urinary tract.

Structure

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

  Mrv1652305271900262D          

 16 17  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 10  1  0  0  0  0
 16 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032018

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=CC=C1C(=O)OC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H10O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9,14H

> <INCHI_KEY>
ZQBAKBUEJOMQEX-UHFFFAOYSA-N

> <FORMULA>
C13H10O3

> <MOLECULAR_WEIGHT>
214.2167

> <EXACT_MASS>
214.062994186

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
21.957786270371987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
phenyl 2-hydroxybenzoate

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.981115907

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.668286297345222

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2912546616073906

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
59.84180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
salol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1    7                                                       
CONECT    4    5    8                                                       
CONECT    5    4    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   10                                                       
CONECT    8    4   11                                                       
CONECT    9    5   12                                                       
CONECT   10    6    7   16                                                  
CONECT   11    8   12   13                                                  
CONECT   12    9   11   14                                                  
CONECT   13   11   15   16                                                  
CONECT   14   12                                                            
CONECT   15   13                                                            
CONECT   16   10   13                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0032018
HETATM    1  O1  UNL     1      -0.443  -1.582   0.884  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.238  -0.643   0.403  1.00  0.00           C  
HETATM    3  O2  UNL     1      -0.414   0.522   0.034  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.786   0.645   0.193  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.637   0.256  -0.847  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.006   0.364  -0.725  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.539   0.863   0.444  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.696   1.252   1.482  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.308   1.145   1.365  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.671  -0.736   0.222  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.329  -1.887   0.584  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.699  -1.967   0.407  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.397  -0.907  -0.125  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.753   0.252  -0.493  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.384   0.316  -0.310  1.00  0.00           C  
HETATM   16  O3  UNL     1       1.713   1.485  -0.678  1.00  0.00           O  
HETATM   17  H1  UNL     1      -2.182  -0.128  -1.741  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.662   0.063  -1.528  1.00  0.00           H  
HETATM   19  H3  UNL     1      -5.616   0.934   0.507  1.00  0.00           H  
HETATM   20  H4  UNL     1      -4.127   1.634   2.374  1.00  0.00           H  
HETATM   21  H5  UNL     1      -1.709   1.460   2.196  1.00  0.00           H  
HETATM   22  H6  UNL     1       1.765  -2.726   1.007  1.00  0.00           H  
HETATM   23  H7  UNL     1       4.185  -2.901   0.709  1.00  0.00           H  
HETATM   24  H8  UNL     1       5.480  -1.042  -0.236  1.00  0.00           H  
HETATM   25  H9  UNL     1       4.337   1.054  -0.904  1.00  0.00           H  
HETATM   26  H10 UNL     1       2.175   2.274  -1.065  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   10
CONECT    3    4
CONECT    4    5    5    9
CONECT    5    6   17
CONECT    6    7    7   18
CONECT    7    8   19
CONECT    8    9    9   20
CONECT    9   21
CONECT   10   11   11   15
CONECT   11   12   22
CONECT   12   13   13   23
CONECT   13   14   24
CONECT   14   15   15   25
CONECT   15   16
CONECT   16   26
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Hydroxy-benzoic acid phenyl ester	ChEBI
2-Phenoxycarbonylphenol	ChEBI
Phenol salicylate	ChEBI
Phenyl-2-hydroxybenzoate	ChEBI
Salicylic acid phenyl ester	ChEBI
Salol	ChEBI
2-Hydroxy-benzoate phenyl ester	Generator
Phenol salicylic acid	Generator
Phenyl-2-hydroxybenzoic acid	Generator
Salicylate phenyl ester	Generator
Phenyl salicylic acid	Generator
2-Hydroxybenzoic acid phenyl ester	HMDB
2-Hydroxybenzoic acid, phenyl ester	HMDB
Benzoic acid, 2-hydroxy-, phenyl ester	HMDB
Fenylester kyseliny salicylove	HMDB
Musol	HMDB
Phenyl 2-hydroxybenzoate	HMDB
Salicylic acid, phenyl ester	HMDB
Salphenyl	HMDB
Seesorb 201	HMDB
Seesorb K 201	HMDB

Chemical Formula

C₁₃H₁₀O₃

Average Molecular Weight

214.2167

Monoisotopic Molecular Weight

214.062994186

IUPAC Name

phenyl 2-hydroxybenzoate

Traditional Name

salol

CAS Registry Number

118-55-8

SMILES

OC1=CC=CC=C1C(=O)OC1=CC=CC=C1

InChI Identifier

InChI=1S/C13H10O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9,14H

InChI Key

ZQBAKBUEJOMQEX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Substituents

Depside backbone
O-hydroxybenzoic acid ester
Benzoate ester
Salicylic acid or derivatives
Phenol ester
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenols (CHEBI:34918 )
salicylates (CHEBI:34918 )
benzoate ester (CHEBI:34918 )

Ontology

Sweet

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0032018)
Cell membrane (HMDB: HMDB0032018)

Source

Exogenous

Exogenous (HMDB: HMDB0032018)

Food

Food (HMDB: HMDB0032018)

Endogenous

Endogenous (HMDB: HMDB0032018)

Plant

Plant (HMDB: HMDB0032018)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0032018)

Food and nutrition

Food and nutrition (HMDB: HMDB0032018)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	43 °C	Not Available
Boiling Point	172.00 to 173.00 °C. @ 12.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.15 mg/mL at 25 °C	Not Available
LogP	3.292 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.22 g/L	ALOGPS
logP	3.58	ALOGPS
logP	3.98	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	9.67	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	59.84 m³·mol⁻¹	ChemAxon
Polarizability	21.96 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]+	148.252	31661259
DarkChem	[M-H]-	148.476	31661259
DeepCCS	[M+H]+	147.347	30932474
DeepCCS	[M-H]-	144.951	30932474
DeepCCS	[M-2H]-	179.091	30932474
DeepCCS	[M+Na]+	153.572	30932474
AllCCS	[M+H]+	147.4	32859911
AllCCS	[M+H-H2O]+	143.2	32859911
AllCCS	[M+NH4]+	151.3	32859911
AllCCS	[M+Na]+	152.4	32859911
AllCCS	[M-H]-	148.1	32859911
AllCCS	[M+Na-2H]-	147.8	32859911
AllCCS	[M+HCOO]-	147.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phenyl salicylate	OC1=CC=CC=C1C(=O)OC1=CC=CC=C1	2506.3	Standard polar	33892256
Phenyl salicylate	OC1=CC=CC=C1C(=O)OC1=CC=CC=C1	1722.4	Standard non polar	33892256
Phenyl salicylate	OC1=CC=CC=C1C(=O)OC1=CC=CC=C1	1740.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phenyl salicylate,1TMS,isomer #1	C[Si](C)(C)OC1=CC=CC=C1C(=O)OC1=CC=CC=C1	1877.1	Semi standard non polar	33892256
Phenyl salicylate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(=O)OC1=CC=CC=C1	2141.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Phenyl salicylate EI-B (Non-derivatized)	splash10-00di-4900000000-fcc0d5e766dfb52cf2d9	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Phenyl salicylate EI-B (Non-derivatized)	splash10-00di-4900000000-fcc0d5e766dfb52cf2d9	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenyl salicylate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9600000000-6e2ea24d5a7e7f20d7f9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenyl salicylate GC-MS (1 TMS) - 70eV, Positive	splash10-0fdo-6900000000-cc00b25f130b78905e8b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenyl salicylate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenyl salicylate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00di-4910000000-5d4e08b10364ff3dc525	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phenyl salicylate 60V, Negative-QTOF	splash10-0006-9200000000-a3457c55a7386db72a9b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phenyl salicylate 45V, Negative-QTOF	splash10-0006-9530000000-72aee7a7f7845b821eae	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phenyl salicylate 15V, Negative-QTOF	splash10-03di-4090000000-21c500395dd98dddc80d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phenyl salicylate 30V, Negative-QTOF	splash10-03dl-6290000000-d4c4e6d7630398541f45	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phenyl salicylate 90V, Negative-QTOF	splash10-0006-9000000000-a5ab86abdfdc5564d26a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phenyl salicylate 75V, Negative-QTOF	splash10-0006-9000000000-dc0f72c8fa3ee9d425f9	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenyl salicylate 10V, Positive-QTOF	splash10-014i-0390000000-99da4cb99d88023844ad	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenyl salicylate 20V, Positive-QTOF	splash10-00xr-2950000000-37c2025a458ede4ba4d2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenyl salicylate 40V, Positive-QTOF	splash10-0uk9-9300000000-c7779524725bb16e6bb0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenyl salicylate 10V, Negative-QTOF	splash10-03di-1090000000-e53ec6eaf869f0bc1d30	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenyl salicylate 20V, Negative-QTOF	splash10-03di-3190000000-157a064fd6d6fdb02acc	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenyl salicylate 40V, Negative-QTOF	splash10-0006-9200000000-6dc8ce8b6b3c630a3003	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenyl salicylate 10V, Positive-QTOF	splash10-00di-1940000000-a7fd807b1dc9734a072c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenyl salicylate 20V, Positive-QTOF	splash10-006x-9600000000-1b4f0741eb754f8ea91f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenyl salicylate 40V, Positive-QTOF	splash10-0g4l-9400000000-b43dcb62d448c78be1c6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenyl salicylate 10V, Negative-QTOF	splash10-03dl-5090000000-21734187732a02b38c6e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenyl salicylate 20V, Negative-QTOF	splash10-0006-9000000000-26441e7a9da764f1fb51	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenyl salicylate 40V, Negative-QTOF	splash10-000f-9600000000-eab0f08f6c15cdd72817	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Membrane

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

DB11071

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008716

KNApSAcK ID

Not Available

Chemspider ID

8058

KEGG Compound ID

C14163

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Phenyl_salicylate

METLIN ID

Not Available

PubChem Compound

8361

PDB ID

Not Available

ChEBI ID

34918

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1040381

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.. .

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

Phenyl salicylate → 3,4,5-trihydroxy-6-[2-(phenoxycarbonyl)phenoxy]oxane-2-carboxylic acid	details

Enzyme Details

2. Liver carboxylesterase 1

General function:: Lipid transport and metabolism
Specific function:: Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:: CES1
Uniprot ID:: P23141
Molecular weight:: 62520.62

Reactions

Phenyl salicylate → Phenol	details

Showing metabocard for Phenyl salicylate (HMDB0032018)

MOL for HMDB0032018 (Phenyl salicylate)

3D MOL for HMDB0032018 (Phenyl salicylate)

3D SDF for HMDB0032018 (Phenyl salicylate)

3D-SDF for HMDB0032018 (Phenyl salicylate)

PDB for HMDB0032018 (Phenyl salicylate)

3D PDB for HMDB0032018 (Phenyl salicylate)

SMILES for HMDB0032018 (Phenyl salicylate)

INCHI for HMDB0032018 (Phenyl salicylate)

Structure for HMDB0032018 (Phenyl salicylate)

3D Structure for HMDB0032018 (Phenyl salicylate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions