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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:36:34 UTC

Update Date

2022-03-07 02:53:52 UTC

HMDB ID

HMDB0033835

Secondary Accession Numbers

HMDB33835

Metabolite Identification

Common Name

Propyl gallate

Description

Propyl gallate is found in corn. Propyl gallate is an antioxidant used in foods especially animal fats and vegetable oils. Synergistic with other antioxidants such as Butylated hydroxyanisole DNB28-K and 2,6-Di-tert-butyl-4-methylphenol HCH42-H. Especially effective with polyunsaturated fats. Indirect food additive arising from paper or board packaging, adhesives and food contact polymers Propyl gallate is an anti-oxidant. It protects against oxidation by hydrogen peroxide and oxygen free radicals, in a catalytic manner similar to superoxide dismutase. Propyl gallate, or propyl 3,4,5-trihydroxybenzoate is an ester formed by the condensation of gallic acid and propanol. It is an antioxidant added to foods containing oils and fats to prevent oxidation.[citation needed] As a food additive, it is used under the E number E310

Structure

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

  Mrv1652305271900272D          

 15 15  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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15  3  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033835

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCOC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3

> <INCHI_KEY>
ZTHYODDOHIVTJV-UHFFFAOYSA-N

> <FORMULA>
C10H12O5

> <MOLECULAR_WEIGHT>
212.1993

> <EXACT_MASS>
212.068473494

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
21.208238302087423

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
1.9453571646666665

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.285152159093064

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.109865885936056

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548890456901586

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
53.29860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propyl gallate

> <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       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2   15                                                       
CONECT    4    6    7                                                       
CONECT    5    6    8                                                       
CONECT    6    4    5   10                                                  
CONECT    7    4    9   11                                                  
CONECT    8    5    9   12                                                  
CONECT    9    7    8   13                                                  
CONECT   10    6   14   15                                                  
CONECT   11    7                                                            
CONECT   12    8                                                            
CONECT   13    9                                                            
CONECT   14   10                                                            
CONECT   15    3   10                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0033835
HETATM    1  C1  UNL     1       4.876   0.711  -0.046  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.369   0.775  -0.154  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.710   0.038   0.989  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.315   0.072   0.927  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.548  -0.416  -0.091  1.00  0.00           C  
HETATM    6  O2  UNL     1       1.148  -0.948  -1.069  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.905  -0.355  -0.107  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.623   0.210   0.922  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.984   0.286   0.944  1.00  0.00           C  
HETATM   10  O3  UNL     1      -3.720   0.855   1.981  1.00  0.00           O  
HETATM   11  C8  UNL     1      -3.719  -0.233  -0.131  1.00  0.00           C  
HETATM   12  O4  UNL     1      -5.095  -0.163  -0.121  1.00  0.00           O  
HETATM   13  C9  UNL     1      -3.022  -0.811  -1.187  1.00  0.00           C  
HETATM   14  O5  UNL     1      -3.682  -1.345  -2.284  1.00  0.00           O  
HETATM   15  C10 UNL     1      -1.622  -0.863  -1.159  1.00  0.00           C  
HETATM   16  H1  UNL     1       5.288   1.428   0.685  1.00  0.00           H  
HETATM   17  H2  UNL     1       5.230  -0.341   0.146  1.00  0.00           H  
HETATM   18  H3  UNL     1       5.279   0.976  -1.048  1.00  0.00           H  
HETATM   19  H4  UNL     1       3.073   0.403  -1.134  1.00  0.00           H  
HETATM   20  H5  UNL     1       3.101   1.865  -0.096  1.00  0.00           H  
HETATM   21  H6  UNL     1       3.124   0.380   1.945  1.00  0.00           H  
HETATM   22  H7  UNL     1       3.018  -1.037   0.879  1.00  0.00           H  
HETATM   23  H8  UNL     1      -1.087   0.630   1.787  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.178   1.233   2.763  1.00  0.00           H  
HETATM   25  H10 UNL     1      -5.621  -0.533  -0.888  1.00  0.00           H  
HETATM   26  H11 UNL     1      -4.667  -1.376  -2.436  1.00  0.00           H  
HETATM   27  H12 UNL     1      -1.157  -1.328  -2.019  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8    8   15
CONECT    8    9   23
CONECT    9   10   11   11
CONECT   10   24
CONECT   11   12   13
CONECT   12   25
CONECT   13   14   15   15
CONECT   14   26
CONECT   15   27
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Propyl gallic acid	Generator
Gallate, propyl	MeSH
3,4,5-Trihydroxybenzene-1-propylcarboxylate	HMDB
3,4,5-Trihydroxybenzoic acid N-propyl ester	HMDB
3,4,5-Trihydroxybenzoic acid propyl ester	HMDB
3,4,5-Trihydroxybenzoic acid, propyl ester	HMDB
Benzoic acid, 3,4,5-trihydroxy-, propyl ester	HMDB
e310	HMDB
FEMA 2947	HMDB
Gallic acid N-propyl ester	HMDB
Gallic acid propyl ester	HMDB
Gallic acid, propyl ester	HMDB
N-Propyl 3,4,5-trihydroxybenzoate	HMDB
N-Propyl ester OF 3,4,5-trihydroxybenzoic acid	HMDB
N-Propyl gallate	HMDB
N-Propyl-3,4,5-trihydroxybenzoate	HMDB
N-Propyl-gallate	HMDB
Nipa 49	HMDB
Nipagallin P	HMDB
Nipanox S 1	HMDB
PG	HMDB
pro Gallin P	HMDB
Progallin P	HMDB
Propyl 3,4,5-trihydroxybenzoate	HMDB
Propyl galiate	HMDB
Propyl gallate (NF)	HMDB
Propylester kyseliny gallove	HMDB
Sustane PG	HMDB
Tenox PG	HMDB
Propyl gallate	KEGG
N-Propyl gallic acid	Generator

Chemical Formula

C₁₀H₁₂O₅

Average Molecular Weight

212.1993

Monoisotopic Molecular Weight

212.068473494

IUPAC Name

propyl 3,4,5-trihydroxybenzoate

Traditional Name

propyl gallate

CAS Registry Number

121-79-9

SMILES

CCCOC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3

InChI Key

ZTHYODDOHIVTJV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Galloyl esters

Alternative Parents

Substituents

Galloyl ester
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Benzenetriol
Pyrogallol derivative
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Polyol
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

trihydroxybenzoic acid (CHEBI:10607 )
a small molecule (CPD-6542 )

Ontology

Physiological effect

Organoleptic effect

Odor

Bland

Taste

Bitter

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033835)
Cytoplasm (HMDB: HMDB0033835)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033835)

Source

Exogenous

Exogenous (HMDB: HMDB0033835)

Food

Food (HMDB: HMDB0033835)

Cereal and cereal product

Cereal

Corn (FooDB: FOOD00205)

Endogenous

Plant

Poaceae (HMDB: HMDB0033835)

Process

Not Available

Role

Biological role

Pro-oxidant (HMDB: HMDB0033835)

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0033835)

Food and nutrition

Food and nutrition (HMDB: HMDB0033835)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	150 °C	Not Available
Boiling Point	448.59 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	3.5 mg/mL at 25 °C	Not Available
LogP	1.80	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.71 g/L	ALOGPS
logP	1.84	ALOGPS
logP	1.95	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	8.11	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	53.3 m³·mol⁻¹	ChemAxon
Polarizability	21.21 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
DarkChem	[M+H]+	149.95	31661259
DarkChem	[M-H]-	148.67	31661259
DeepCCS	[M+H]+	150.304	30932474
DeepCCS	[M-H]-	147.946	30932474
DeepCCS	[M-2H]-	181.541	30932474
DeepCCS	[M+Na]+	157.194	30932474
AllCCS	[M+H]+	147.1	32859911
AllCCS	[M+H-H2O]+	143.2	32859911
AllCCS	[M+NH4]+	150.7	32859911
AllCCS	[M+Na]+	151.8	32859911
AllCCS	[M-H]-	146.7	32859911
AllCCS	[M+Na-2H]-	147.3	32859911
AllCCS	[M+HCOO]-	148.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Propyl gallate	CCCOC(=O)C1=CC(O)=C(O)C(O)=C1	3042.8	Standard polar	33892256
Propyl gallate	CCCOC(=O)C1=CC(O)=C(O)C(O)=C1	1988.5	Standard non polar	33892256
Propyl gallate	CCCOC(=O)C1=CC(O)=C(O)C(O)=C1	1855.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Propyl gallate,1TMS,isomer #1	CCCOC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	1966.4	Semi standard non polar	33892256
Propyl gallate,1TMS,isomer #2	CCCOC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	1956.2	Semi standard non polar	33892256
Propyl gallate,2TMS,isomer #1	CCCOC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1	2001.2	Semi standard non polar	33892256
Propyl gallate,2TMS,isomer #2	CCCOC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	1972.3	Semi standard non polar	33892256
Propyl gallate,3TMS,isomer #1	CCCOC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2031.6	Semi standard non polar	33892256
Propyl gallate,1TBDMS,isomer #1	CCCOC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	2221.6	Semi standard non polar	33892256
Propyl gallate,1TBDMS,isomer #2	CCCOC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	2221.0	Semi standard non polar	33892256
Propyl gallate,2TBDMS,isomer #1	CCCOC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	2461.6	Semi standard non polar	33892256
Propyl gallate,2TBDMS,isomer #2	CCCOC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	2436.5	Semi standard non polar	33892256
Propyl gallate,3TBDMS,isomer #1	CCCOC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	2695.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Propyl gallate GC-MS (3 TMS)	splash10-003r-1591200000-83ddc9d65f8d1fc4dc59	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Propyl gallate GC-MS (Non-derivatized)	splash10-003r-1591200000-83ddc9d65f8d1fc4dc59	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propyl gallate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-3900000000-21920ec0bc1944203acd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propyl gallate GC-MS (3 TMS) - 70eV, Positive	splash10-0300-3009200000-4c9cb5458fd589cfb9f5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propyl gallate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0uk9-2910000000-9f307d16268eddd77840	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 - Propyl gallate 75V, Positive-QTOF	splash10-004u-1900000000-2c928c0529e1e856b4cf	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Propyl gallate 90V, Positive-QTOF	splash10-020c-2900000000-6126b5c9249291690c34	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Propyl gallate 75V, Negative-QTOF	splash10-004u-1900000000-3c677dc5e935ac8b92a7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Propyl gallate 90V, Negative-QTOF	splash10-020c-2900000000-0f7125c76f6115f1a362	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Propyl gallate 30V, Negative-QTOF	splash10-03di-0490000000-801c27e3621d93ec37c1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Propyl gallate 15V, Negative-QTOF	splash10-03di-0190000000-b3af9cab9a755c2515e0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Propyl gallate 45V, Negative-QTOF	splash10-0400-0920000000-ee4ea381c88a5b7f07e3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Propyl gallate 60V, Negative-QTOF	splash10-004r-1900000000-fdda012f6b2915b52dde	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl gallate 10V, Positive-QTOF	splash10-03di-3590000000-e327edc472bde7205749	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl gallate 20V, Positive-QTOF	splash10-0f6x-9610000000-d6337dfac07ea957e6da	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl gallate 40V, Positive-QTOF	splash10-0f6x-9700000000-019f1f6b94c68335f988	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl gallate 10V, Negative-QTOF	splash10-03di-1490000000-ff8794d740e2004569ea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl gallate 20V, Negative-QTOF	splash10-016r-1910000000-1acf485109a5d1fc39e6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl gallate 40V, Negative-QTOF	splash10-0fvi-3900000000-6045394c44a28e539509	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl gallate 10V, Positive-QTOF	splash10-03di-0690000000-f4a4482ba53c556490b7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl gallate 20V, Positive-QTOF	splash10-0w90-1910000000-a11c00d19f2bc9ffbcde	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl gallate 40V, Positive-QTOF	splash10-0uxr-5900000000-7756697004244c98da58	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl gallate 10V, Negative-QTOF	splash10-03di-0090000000-a3bb7cbc13a749439d3c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl gallate 20V, Negative-QTOF	splash10-0j4i-0930000000-524d0f46faeeb372fe28	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl gallate 40V, Negative-QTOF	splash10-016s-9500000000-3ed22349cc0c3913984e	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

DB12450

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012003

KNApSAcK ID

Not Available

Chemspider ID

4778

KEGG Compound ID

C11155

BioCyc ID

CPD-6542

BiGG ID

Not Available

Wikipedia Link

Propyl gallate

METLIN ID

Not Available

PubChem Compound

4947

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1034121

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Kawanishi S, Oikawa S, Murata M: Evaluation for safety of antioxidant chemopreventive agents. Antioxid Redox Signal. 2005 Nov-Dec;7(11-12):1728-39. [PubMed:16356133 ]
Baker JE, Lieberman M, Anderson JD: Inhibition of ethylene production in fruit slices by a rhizobitoxine analog and free radical scavengers. Plant Physiol. 1978 Jun;61(6):886-8. [PubMed:16660418 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Propyl gallate (HMDB0033835)

MOL for HMDB0033835 (Propyl gallate)

3D MOL for HMDB0033835 (Propyl gallate)

3D SDF for HMDB0033835 (Propyl gallate)

3D-SDF for HMDB0033835 (Propyl gallate)

PDB for HMDB0033835 (Propyl gallate)

3D PDB for HMDB0033835 (Propyl gallate)

SMILES for HMDB0033835 (Propyl gallate)

INCHI for HMDB0033835 (Propyl gallate)

Structure for HMDB0033835 (Propyl gallate)

3D Structure for HMDB0033835 (Propyl gallate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra