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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-04-09 21:19:10 UTC

Update Date

2022-09-22 18:35:12 UTC

HMDB ID

HMDB0060005

Secondary Accession Numbers

HMDB60005

Metabolite Identification

Common Name

Methylgallic acid-O-sulphate

Description

Methylgallic acid-O-sulphate is a conjugate of methylgallic acid and sulphate. methylgallic acid is a methyl ester of gallic acid. Gallic acid is a trihydroxybenzoic acid, a type of phenolic acid, a type of organic acid, also known as 3,4,5-trihydroxybenzoic acid, found in gallnuts, sumac, witch hazel, tea leaves, oak bark, and other plants. The chemical formula is C6H2(OH)3COOH. Gallic acid is found both free and as part of hydrolyzable tannins. (Wikipedia)

Structure

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

methylgallic acid
  Mrv1652304062013142D          

 17 17  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   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
    0.7145   -1.2375    0.0000 O   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
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
   -0.8250    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    2.4750    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060005

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(C=C(O)C(O)=C1O)C(=O)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O8S/c1-3-4(8(12)16-17(13,14)15)2-5(9)7(11)6(3)10/h2,9-11H,1H3,(H,13,14,15)

> <INCHI_KEY>
XRHMVNYIWRBFDB-UHFFFAOYSA-N

> <FORMULA>
C8H8O8S

> <MOLECULAR_WEIGHT>
264.209

> <EXACT_MASS>
263.993987922

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
21.64633663006135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3,4,5-trihydroxy-2-methylbenzoyloxy)sulfonic acid

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
0.9582408020000002

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.169819657286318

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.5991825050921795

> <JCHEM_PKA_STRONGEST_BASIC>
-5.494240362270998

> <JCHEM_POLAR_SURFACE_AREA>
141.35999999999999

> <JCHEM_REFRACTIVITY>
54.576699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-2-methylbenzoyloxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: methylgallic acid                                 
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0      -1.540   4.620   0.000  0.00  0.00           S+0
HETATM   15  O   UNK     0      -2.310   5.954   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.310   3.286   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -3.080   4.620   0.000  0.00  0.00           O+0
CONECT    1    2   14                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   12                                                  
CONECT    5    4    6   13                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    4                                                       
CONECT   13    5                                                            
CONECT   14    1   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Methylgallate-O-sulfate	Generator
Methylgallate-O-sulphate	Generator
Methylgallic acid-O-sulfuric acid	Generator
Methylgallic acid-O-sulphuric acid	Generator
(3,4,5-Trihydroxy-2-methylbenzoyloxy)sulfonate	Generator
(3,4,5-Trihydroxy-2-methylbenzoyloxy)sulphonate	Generator
(3,4,5-Trihydroxy-2-methylbenzoyloxy)sulphonic acid	Generator

Chemical Formula

C₈H₈O₈S

Average Molecular Weight

264.209

Monoisotopic Molecular Weight

263.993987922

IUPAC Name

(3,4,5-trihydroxy-2-methylbenzoyloxy)sulfonic acid

Traditional Name

3,4,5-trihydroxy-2-methylbenzoyloxysulfonic acid

CAS Registry Number

Not Available

SMILES

CC1=C(C=C(O)C(O)=C1O)C(=O)OS(O)(=O)=O

InChI Identifier

InChI=1S/C8H8O8S/c1-3-4(8(12)16-17(13,14)15)2-5(9)7(11)6(3)10/h2,9-11H,1H3,(H,13,14,15)

InChI Key

XRHMVNYIWRBFDB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Gallic acid and derivatives

Alternative Parents

Substituents

Gallic acid or derivatives
Benzenetriol
Pyrogallol derivative
Benzoyl
M-cresol
O-cresol
P-cresol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Toluene
Sulfuric acid ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Carboxylic acid salt
Monocarboxylic acid or derivatives
Polyol
Carboxylic acid derivative
Organic salt
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 22827565)

Source

Endogenous

Endogenous (HMDB: HMDB0060005)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

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
Water Solubility	3.92 g/L	ALOGPS
logP	-0.33	ALOGPS
logP	0.96	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	-2.6	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.36 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	54.58 m³·mol⁻¹	ChemAxon
Polarizability	21.65 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]+	157.166	31661259
DarkChem	[M-H]-	155.78	31661259
DeepCCS	[M+H]+	152.489	30932474
DeepCCS	[M-H]-	150.131	30932474
DeepCCS	[M-2H]-	183.017	30932474
DeepCCS	[M+Na]+	158.582	30932474
AllCCS	[M+H]+	155.3	32859911
AllCCS	[M+H-H2O]+	151.7	32859911
AllCCS	[M+NH4]+	158.7	32859911
AllCCS	[M+Na]+	159.6	32859911
AllCCS	[M-H]-	148.0	32859911
AllCCS	[M+Na-2H]-	148.2	32859911
AllCCS	[M+HCOO]-	148.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methylgallic acid-O-sulphate	CC1=C(C=C(O)C(O)=C1O)C(=O)OS(O)(=O)=O	4187.9	Standard polar	33892256
Methylgallic acid-O-sulphate	CC1=C(C=C(O)C(O)=C1O)C(=O)OS(O)(=O)=O	1936.3	Standard non polar	33892256
Methylgallic acid-O-sulphate	CC1=C(C=C(O)C(O)=C1O)C(=O)OS(O)(=O)=O	2177.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methylgallic acid-O-sulphate,1TMS,isomer #1	CC1=C(C(=O)OS(=O)(=O)O)C=C(O[Si](C)(C)C)C(O)=C1O	2221.2	Semi standard non polar	33892256
Methylgallic acid-O-sulphate,1TMS,isomer #2	CC1=C(C(=O)OS(=O)(=O)O)C=C(O)C(O[Si](C)(C)C)=C1O	2185.0	Semi standard non polar	33892256
Methylgallic acid-O-sulphate,1TMS,isomer #3	CC1=C(C(=O)OS(=O)(=O)O)C=C(O)C(O)=C1O[Si](C)(C)C	2177.1	Semi standard non polar	33892256
Methylgallic acid-O-sulphate,1TMS,isomer #4	CC1=C(C(=O)OS(=O)(=O)O[Si](C)(C)C)C=C(O)C(O)=C1O	2350.9	Semi standard non polar	33892256
Methylgallic acid-O-sulphate,2TMS,isomer #1	CC1=C(C(=O)OS(=O)(=O)O)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O	2210.4	Semi standard non polar	33892256
Methylgallic acid-O-sulphate,2TMS,isomer #2	CC1=C(C(=O)OS(=O)(=O)O)C=C(O[Si](C)(C)C)C(O)=C1O[Si](C)(C)C	2183.5	Semi standard non polar	33892256
Methylgallic acid-O-sulphate,2TMS,isomer #3	CC1=C(C(=O)OS(=O)(=O)O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O)=C1O	2270.9	Semi standard non polar	33892256
Methylgallic acid-O-sulphate,2TMS,isomer #4	CC1=C(C(=O)OS(=O)(=O)O)C=C(O)C(O[Si](C)(C)C)=C1O[Si](C)(C)C	2211.7	Semi standard non polar	33892256
Methylgallic acid-O-sulphate,2TMS,isomer #5	CC1=C(C(=O)OS(=O)(=O)O[Si](C)(C)C)C=C(O)C(O[Si](C)(C)C)=C1O	2294.3	Semi standard non polar	33892256
Methylgallic acid-O-sulphate,2TMS,isomer #6	CC1=C(C(=O)OS(=O)(=O)O[Si](C)(C)C)C=C(O)C(O)=C1O[Si](C)(C)C	2247.3	Semi standard non polar	33892256
Methylgallic acid-O-sulphate,3TMS,isomer #1	CC1=C(C(=O)OS(=O)(=O)O)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C	2240.3	Semi standard non polar	33892256
Methylgallic acid-O-sulphate,3TMS,isomer #2	CC1=C(C(=O)OS(=O)(=O)O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O	2330.2	Semi standard non polar	33892256
Methylgallic acid-O-sulphate,3TMS,isomer #3	CC1=C(C(=O)OS(=O)(=O)O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O)=C1O[Si](C)(C)C	2340.5	Semi standard non polar	33892256
Methylgallic acid-O-sulphate,3TMS,isomer #4	CC1=C(C(=O)OS(=O)(=O)O[Si](C)(C)C)C=C(O)C(O[Si](C)(C)C)=C1O[Si](C)(C)C	2347.3	Semi standard non polar	33892256
Methylgallic acid-O-sulphate,4TMS,isomer #1	CC1=C(C(=O)OS(=O)(=O)O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C	2393.5	Semi standard non polar	33892256
Methylgallic acid-O-sulphate,4TMS,isomer #1	CC1=C(C(=O)OS(=O)(=O)O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C	2753.1	Standard non polar	33892256
Methylgallic acid-O-sulphate,4TMS,isomer #1	CC1=C(C(=O)OS(=O)(=O)O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C	2793.7	Standard polar	33892256
Methylgallic acid-O-sulphate,1TBDMS,isomer #1	CC1=C(C(=O)OS(=O)(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C(O)=C1O	2561.6	Semi standard non polar	33892256
Methylgallic acid-O-sulphate,1TBDMS,isomer #2	CC1=C(C(=O)OS(=O)(=O)O)C=C(O)C(O[Si](C)(C)C(C)(C)C)=C1O	2541.6	Semi standard non polar	33892256
Methylgallic acid-O-sulphate,1TBDMS,isomer #3	CC1=C(C(=O)OS(=O)(=O)O)C=C(O)C(O)=C1O[Si](C)(C)C(C)(C)C	2528.7	Semi standard non polar	33892256
Methylgallic acid-O-sulphate,1TBDMS,isomer #4	CC1=C(C(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C(O)C(O)=C1O	2623.5	Semi standard non polar	33892256
Methylgallic acid-O-sulphate,2TBDMS,isomer #1	CC1=C(C(=O)OS(=O)(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O	2769.6	Semi standard non polar	33892256
Methylgallic acid-O-sulphate,2TBDMS,isomer #2	CC1=C(C(=O)OS(=O)(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C(O)=C1O[Si](C)(C)C(C)(C)C	2795.1	Semi standard non polar	33892256
Methylgallic acid-O-sulphate,2TBDMS,isomer #3	CC1=C(C(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(O)=C1O	2791.6	Semi standard non polar	33892256
Methylgallic acid-O-sulphate,2TBDMS,isomer #4	CC1=C(C(=O)OS(=O)(=O)O)C=C(O)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	2771.7	Semi standard non polar	33892256
Methylgallic acid-O-sulphate,2TBDMS,isomer #5	CC1=C(C(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C(O)C(O[Si](C)(C)C(C)(C)C)=C1O	2801.3	Semi standard non polar	33892256
Methylgallic acid-O-sulphate,2TBDMS,isomer #6	CC1=C(C(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C(O)C(O)=C1O[Si](C)(C)C(C)(C)C	2781.1	Semi standard non polar	33892256
Methylgallic acid-O-sulphate,3TBDMS,isomer #1	CC1=C(C(=O)OS(=O)(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	2983.2	Semi standard non polar	33892256
Methylgallic acid-O-sulphate,3TBDMS,isomer #2	CC1=C(C(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O	3021.8	Semi standard non polar	33892256
Methylgallic acid-O-sulphate,3TBDMS,isomer #3	CC1=C(C(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(O)=C1O[Si](C)(C)C(C)(C)C	3033.7	Semi standard non polar	33892256
Methylgallic acid-O-sulphate,3TBDMS,isomer #4	CC1=C(C(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C(O)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3012.1	Semi standard non polar	33892256
Methylgallic acid-O-sulphate,4TBDMS,isomer #1	CC1=C(C(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3236.2	Semi standard non polar	33892256
Methylgallic acid-O-sulphate,4TBDMS,isomer #1	CC1=C(C(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3801.7	Standard non polar	33892256
Methylgallic acid-O-sulphate,4TBDMS,isomer #1	CC1=C(C(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3115.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methylgallic acid-O-sulphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0159-0920000000-66313c2e76af317e2815	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylgallic acid-O-sulphate GC-MS (3 TMS) - 70eV, Positive	splash10-06di-4107900000-39622f071e9c4bc95cb4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylgallic acid-O-sulphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylgallic acid-O-sulphate 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 - Methylgallic acid-O-sulphate 10V, Positive-QTOF	splash10-00ks-0960000000-034632348f727695b78f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylgallic acid-O-sulphate 20V, Positive-QTOF	splash10-014s-0950000000-f4bdc4aa505dd637e7c2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylgallic acid-O-sulphate 40V, Positive-QTOF	splash10-0059-9400000000-a235da7a26cfdab5cdea	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylgallic acid-O-sulphate 10V, Negative-QTOF	splash10-03di-0290000000-72d7950d838a5485c00d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylgallic acid-O-sulphate 20V, Negative-QTOF	splash10-01qi-2940000000-090db3b6738b4b00d349	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylgallic acid-O-sulphate 40V, Negative-QTOF	splash10-001i-9400000000-c1e0f3aa705d6adb6a16	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylgallic acid-O-sulphate 10V, Positive-QTOF	splash10-014i-0190000000-44707e39b0982510bfbe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylgallic acid-O-sulphate 20V, Positive-QTOF	splash10-014i-0900000000-ef9a1c4c380d764f6300	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylgallic acid-O-sulphate 40V, Positive-QTOF	splash10-0lzi-9500000000-5c5665bd68c272b3d0ed	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylgallic acid-O-sulphate 10V, Negative-QTOF	splash10-03di-0090000000-4f37465098944d92da48	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylgallic acid-O-sulphate 20V, Negative-QTOF	splash10-03di-5290000000-a4cbff556d0c36b02ae8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylgallic acid-O-sulphate 40V, Negative-QTOF	splash10-0002-9400000000-944b1fb8c73b02757b10	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22827565	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	26269369	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	26269369	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details

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

124202112

PDB ID

Not Available

ChEBI ID

89624

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

van der Hooft JJ, de Vos RC, Mihaleva V, Bino RJ, Ridder L, de Roo N, Jacobs DM, van Duynhoven JP, Vervoort J: Structural elucidation and quantification of phenolic conjugates present in human urine after tea intake. Anal Chem. 2012 Aug 21;84(16):7263-71. doi: 10.1021/ac3017339. Epub 2012 Aug 2. [PubMed:22827565 ]

Showing metabocard for Methylgallic acid-O-sulphate (HMDB0060005)

MOL for HMDB0060005 (Methylgallic acid-O-sulphate)

3D MOL for HMDB0060005 (Methylgallic acid-O-sulphate)

3D SDF for HMDB0060005 (Methylgallic acid-O-sulphate)

3D-SDF for HMDB0060005 (Methylgallic acid-O-sulphate)

PDB for HMDB0060005 (Methylgallic acid-O-sulphate)

3D PDB for HMDB0060005 (Methylgallic acid-O-sulphate)

SMILES for HMDB0060005 (Methylgallic acid-O-sulphate)

INCHI for HMDB0060005 (Methylgallic acid-O-sulphate)

Structure for HMDB0060005 (Methylgallic acid-O-sulphate)

3D Structure for HMDB0060005 (Methylgallic acid-O-sulphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra