Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2019-10-11 14:50:11 UTC

Update Date

2022-03-07 03:18:18 UTC

HMDB ID

HMDB0240516

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ethyl gallate 3-sulfate

Description

Ethyl gallate 3-sulfate 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. Based on a literature review very few articles have been published on Ethyl gallate 3-sulfate.

Structure

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


  Mrv1652310111916502D          

 18 18  0  0  0  0            999 V2000
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
    0.0000    0.8250    0.0000 C   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   -0.0000    0.0000 C   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 C   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
    2.1434   -0.4125    0.0000 O   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    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   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   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 16  2  1  0  0  0  0
 16  9  1  0  0  0  0
 17  7  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  2  0  0  0  0
 18 15  2  0  0  0  0
 18 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240516

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C1=CC(O)=C(O)C(OS(O)(=O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O8S/c1-2-16-9(12)5-3-6(10)8(11)7(4-5)17-18(13,14)15/h3-4,10-11H,2H2,1H3,(H,13,14,15)

> <INCHI_KEY>
JRHRIYQMDUZNBA-UHFFFAOYSA-N

> <FORMULA>
C9H10O8S

> <MOLECULAR_WEIGHT>
278.23

> <EXACT_MASS>
278.009638456

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
24.2108886559965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[5-(ethoxycarbonyl)-2,3-dihydroxyphenyl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
1.5975214233333335

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.741675594097376

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.5495224033295196

> <JCHEM_PKA_STRONGEST_BASIC>
-4.836549156007174

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
58.766400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(ethoxycarbonyl)-2,3-dihydroxyphenyl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-OCT-19         0                                  
HETATM    1  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.874  -2.310   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.206  -2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   18  S   UNK     0      -1.334  -2.310   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1   16                                                       
CONECT    3    5    6                                                       
CONECT    4    5    7                                                       
CONECT    5    3    4    9                                                  
CONECT    6    3    8   10                                                  
CONECT    7    4    8   17                                                  
CONECT    8    6    7   11                                                  
CONECT    9    5   12   16                                                  
CONECT   10    6                                                            
CONECT   11    8                                                            
CONECT   12    9                                                            
CONECT   13   18                                                            
CONECT   14   18                                                            
CONECT   15   18                                                            
CONECT   16    2    9                                                       
CONECT   17    7   18                                                       
CONECT   18   13   14   15   17                                             
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0240516
HETATM    1  C1  UNL     1       4.617  -0.446  -0.903  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.604   0.471  -1.535  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.296   0.215  -1.056  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.948   0.322   0.273  1.00  0.00           C  
HETATM    5  O2  UNL     1       2.812   0.659   1.110  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.560   0.032   0.660  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.209   0.138   1.987  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.121  -0.144   2.321  1.00  0.00           C  
HETATM    9  O3  UNL     1      -1.452  -0.033   3.653  1.00  0.00           O  
HETATM   10  C7  UNL     1      -2.023  -0.511   1.348  1.00  0.00           C  
HETATM   11  O4  UNL     1      -3.335  -0.788   1.688  1.00  0.00           O  
HETATM   12  C8  UNL     1      -1.647  -0.612   0.012  1.00  0.00           C  
HETATM   13  O5  UNL     1      -2.535  -0.975  -0.967  1.00  0.00           O  
HETATM   14  S1  UNL     1      -3.484   0.134  -1.839  1.00  0.00           S  
HETATM   15  O6  UNL     1      -3.088   0.045  -3.283  1.00  0.00           O  
HETATM   16  O7  UNL     1      -3.260   1.545  -1.390  1.00  0.00           O  
HETATM   17  O8  UNL     1      -5.089  -0.298  -1.724  1.00  0.00           O  
HETATM   18  C9  UNL     1      -0.346  -0.335  -0.313  1.00  0.00           C  
HETATM   19  H1  UNL     1       4.767  -1.317  -1.579  1.00  0.00           H  
HETATM   20  H2  UNL     1       4.325  -0.812   0.081  1.00  0.00           H  
HETATM   21  H3  UNL     1       5.578   0.105  -0.814  1.00  0.00           H  
HETATM   22  H4  UNL     1       3.555   0.292  -2.647  1.00  0.00           H  
HETATM   23  H5  UNL     1       3.824   1.537  -1.383  1.00  0.00           H  
HETATM   24  H6  UNL     1       0.932   0.430   2.756  1.00  0.00           H  
HETATM   25  H7  UNL     1      -2.364  -0.207   4.017  1.00  0.00           H  
HETATM   26  H8  UNL     1      -3.658  -0.733   2.617  1.00  0.00           H  
HETATM   27  H9  UNL     1      -5.622   0.531  -1.748  1.00  0.00           H  
HETATM   28  H10 UNL     1      -0.002  -0.399  -1.342  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22   23
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    7   18
CONECT    7    8   24
CONECT    8    9   10   10
CONECT    9   25
CONECT   10   11   12
CONECT   11   26
CONECT   12   13   18   18
CONECT   13   14
CONECT   14   15   15   16   16
CONECT   14   17
CONECT   17   27
CONECT   18   28
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Ethyl gallate 3-sulphate	Generator
Ethyl gallic acid 3-sulfuric acid	Generator
Ethyl gallic acid 3-sulphuric acid	Generator
[5-(Ethoxycarbonyl)-2,3-dihydroxyphenyl]oxidanesulfonate	HMDB
[5-(Ethoxycarbonyl)-2,3-dihydroxyphenyl]oxidanesulphonate	HMDB
[5-(Ethoxycarbonyl)-2,3-dihydroxyphenyl]oxidanesulphonic acid	HMDB
Ethyl gallate monosulfate	HMDB
Ethyl gallate monosulphate	HMDB
Ethyl gallate sulfate	HMDB
Ethyl gallate sulphate	HMDB
Ethylgallate 3-sulfate	HMDB
Ethylgallate 3-sulphate	HMDB
Ethylgallate monosulfate	HMDB
Ethylgallate monosulphate	HMDB
Ethylgallate sulfate	HMDB
Ethylgallate sulphate	HMDB
Ethyl gallate 3-sulfate	HMDB
Ethylgallic acid sulfuric acid	Generator
Ethylgallic acid sulphuric acid	Generator

Chemical Formula

C₉H₁₀O₈S

Average Molecular Weight

278.23

Monoisotopic Molecular Weight

278.009638456

IUPAC Name

[5-(ethoxycarbonyl)-2,3-dihydroxyphenyl]oxidanesulfonic acid

Traditional Name

[5-(ethoxycarbonyl)-2,3-dihydroxyphenyl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CCOC(=O)C1=CC(O)=C(O)C(OS(O)(=O)=O)=C1

InChI Identifier

InChI=1S/C9H10O8S/c1-2-16-9(12)5-3-6(10)8(11)7(4-5)17-18(13,14)15/h3-4,10-11H,2H2,1H3,(H,13,14,15)

InChI Key

JRHRIYQMDUZNBA-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
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Phenylsulfate
Arylsulfate
Benzoate ester
Phenoxy compound
Catechol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.22	ALOGPS
logP	1.6	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.36 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	58.77 m³·mol⁻¹	ChemAxon
Polarizability	24.21 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
DeepCCS	[M+H]+	166.624	30932474
DeepCCS	[M-H]-	164.266	30932474
DeepCCS	[M-2H]-	197.153	30932474
DeepCCS	[M+Na]+	172.718	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl gallate 3-sulfate	CCOC(=O)C1=CC(O)=C(O)C(OS(O)(=O)=O)=C1	4078.5	Standard polar	33892256
Ethyl gallate 3-sulfate	CCOC(=O)C1=CC(O)=C(O)C(OS(O)(=O)=O)=C1	1974.3	Standard non polar	33892256
Ethyl gallate 3-sulfate	CCOC(=O)C1=CC(O)=C(O)C(OS(O)(=O)=O)=C1	2166.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ethyl gallate 3-sulfate,1TMS,isomer #1	CCOC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(OS(=O)(=O)O)=C1	2259.2	Semi standard non polar	33892256
Ethyl gallate 3-sulfate,1TMS,isomer #1	CCOC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(OS(=O)(=O)O)=C1	2259.2	Semi standard non polar	33892256
Ethyl gallate 3-sulfate,1TMS,isomer #2	CCOC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C1	2240.9	Semi standard non polar	33892256
Ethyl gallate 3-sulfate,1TMS,isomer #2	CCOC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C1	2240.9	Semi standard non polar	33892256
Ethyl gallate 3-sulfate,1TMS,isomer #3	CCOC(=O)C1=CC(O)=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C1	2272.9	Semi standard non polar	33892256
Ethyl gallate 3-sulfate,1TMS,isomer #3	CCOC(=O)C1=CC(O)=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C1	2272.9	Semi standard non polar	33892256
Ethyl gallate 3-sulfate,2TMS,isomer #1	CCOC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C1	2262.7	Semi standard non polar	33892256
Ethyl gallate 3-sulfate,2TMS,isomer #1	CCOC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C1	2262.7	Semi standard non polar	33892256
Ethyl gallate 3-sulfate,2TMS,isomer #2	CCOC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C1	2288.0	Semi standard non polar	33892256
Ethyl gallate 3-sulfate,2TMS,isomer #2	CCOC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C1	2288.0	Semi standard non polar	33892256
Ethyl gallate 3-sulfate,2TMS,isomer #3	CCOC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C1	2258.6	Semi standard non polar	33892256
Ethyl gallate 3-sulfate,2TMS,isomer #3	CCOC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C1	2258.6	Semi standard non polar	33892256
Ethyl gallate 3-sulfate,3TMS,isomer #1	CCOC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C1	2315.5	Semi standard non polar	33892256
Ethyl gallate 3-sulfate,3TMS,isomer #1	CCOC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C1	2491.4	Standard non polar	33892256
Ethyl gallate 3-sulfate,3TMS,isomer #1	CCOC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C1	2892.4	Standard polar	33892256
Ethyl gallate 3-sulfate,1TBDMS,isomer #1	CCOC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(OS(=O)(=O)O)=C1	2519.9	Semi standard non polar	33892256
Ethyl gallate 3-sulfate,1TBDMS,isomer #1	CCOC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(OS(=O)(=O)O)=C1	2519.9	Semi standard non polar	33892256
Ethyl gallate 3-sulfate,1TBDMS,isomer #2	CCOC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C1	2487.4	Semi standard non polar	33892256
Ethyl gallate 3-sulfate,1TBDMS,isomer #2	CCOC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C1	2487.4	Semi standard non polar	33892256
Ethyl gallate 3-sulfate,1TBDMS,isomer #3	CCOC(=O)C1=CC(O)=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	2508.7	Semi standard non polar	33892256
Ethyl gallate 3-sulfate,1TBDMS,isomer #3	CCOC(=O)C1=CC(O)=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	2508.7	Semi standard non polar	33892256
Ethyl gallate 3-sulfate,2TBDMS,isomer #1	CCOC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C1	2730.0	Semi standard non polar	33892256
Ethyl gallate 3-sulfate,2TBDMS,isomer #1	CCOC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C1	2730.0	Semi standard non polar	33892256
Ethyl gallate 3-sulfate,2TBDMS,isomer #2	CCOC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	2760.6	Semi standard non polar	33892256
Ethyl gallate 3-sulfate,2TBDMS,isomer #2	CCOC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	2760.6	Semi standard non polar	33892256
Ethyl gallate 3-sulfate,2TBDMS,isomer #3	CCOC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	2728.1	Semi standard non polar	33892256
Ethyl gallate 3-sulfate,2TBDMS,isomer #3	CCOC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	2728.1	Semi standard non polar	33892256
Ethyl gallate 3-sulfate,3TBDMS,isomer #1	CCOC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	2958.6	Semi standard non polar	33892256
Ethyl gallate 3-sulfate,3TBDMS,isomer #1	CCOC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	3252.2	Standard non polar	33892256
Ethyl gallate 3-sulfate,3TBDMS,isomer #1	CCOC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	3124.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl gallate 3-sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl gallate 3-sulfate 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 - Ethyl gallate 3-sulfate 10V, Positive-QTOF	splash10-004i-0090000000-a4fd718ec8a9c8f41fca	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl gallate 3-sulfate 20V, Positive-QTOF	splash10-0ufr-0940000000-d416e7e27b0ef957c9f5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl gallate 3-sulfate 40V, Positive-QTOF	splash10-0udi-2910000000-f80a8c2f3f8db27d25b0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl gallate 3-sulfate 10V, Negative-QTOF	splash10-004i-0090000000-6b7a2cd5961eb6a24e97	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl gallate 3-sulfate 20V, Negative-QTOF	splash10-002b-1090000000-6239ef5f61aa6ed63823	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl gallate 3-sulfate 40V, Negative-QTOF	splash10-0f6t-9430000000-36cc2b2f0aebde94af04	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093708

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

Not Available

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

Not Available

Showing metabocard for Ethyl gallate 3-sulfate (HMDB0240516)

MOL for HMDB0240516 (Ethyl gallate 3-sulfate)

3D MOL for HMDB0240516 (Ethyl gallate 3-sulfate)

3D SDF for HMDB0240516 (Ethyl gallate 3-sulfate)

3D-SDF for HMDB0240516 (Ethyl gallate 3-sulfate)

PDB for HMDB0240516 (Ethyl gallate 3-sulfate)

3D PDB for HMDB0240516 (Ethyl gallate 3-sulfate)

SMILES for HMDB0240516 (Ethyl gallate 3-sulfate)

INCHI for HMDB0240516 (Ethyl gallate 3-sulfate)

Structure for HMDB0240516 (Ethyl gallate 3-sulfate)

3D Structure for HMDB0240516 (Ethyl gallate 3-sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra