Jump To Section:

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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-04-09 21:18:53 UTC

Update Date

2021-09-14 14:57:30 UTC

HMDB ID

HMDB0060000

Secondary Accession Numbers

HMDB60000

Metabolite Identification

Common Name

Hydroxymethoxyphenylcarboxylic acid-O-sulphate

Description

Hydroxymethoxyphenylcarboxylic acid-O-sulphate belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Hydroxymethoxyphenylcarboxylic acid-O-sulphate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

  Mrv1652304062013142D          

 16 16  0  0  0  0            999 V2000
   -1.3554    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698   -0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554   -1.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409   -0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554    0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554   -2.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736    0.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409    1.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698    1.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409   -2.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0575    1.8503    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7394    1.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710    2.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5258    2.4337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060000

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(O)=C(C=C1)C(O)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O7S/c1-14-5-2-3-6(7(9)4-5)8(10)15-16(11,12)13/h2-4,8-10H,1H3,(H,11,12,13)

> <INCHI_KEY>
DCXMBZPFKOPATQ-UHFFFAOYSA-N

> <FORMULA>
C8H10O7S

> <MOLECULAR_WEIGHT>
250.226

> <EXACT_MASS>
250.014723364

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
22.013793827633506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[hydroxy(2-hydroxy-4-methoxyphenyl)methoxy]sulfonic acid

> <ALOGPS_LOGP>
-0.84

> <JCHEM_LOGP>
0.4354212876666665

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.56072788144854

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.202795152927189

> <JCHEM_PKA_STRONGEST_BASIC>
-4.724942486319233

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
52.3397

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxy(2-hydroxy-4-methoxyphenyl)methoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0      -2.530   0.055   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.864  -0.715   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.864  -2.255   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.530  -3.025   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.196  -2.255   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.196  -0.715   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.530   1.595   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.530  -4.565   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.137   0.055   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.196   2.365   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -3.864   2.365   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.196  -5.335   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0      -0.107   3.454   0.000  0.00  0.00           S+0
HETATM   14  O   UNK     0       1.380   3.055   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.506   4.941   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.981   4.543   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    9                                                  
CONECT    7    1   10   11                                                  
CONECT    8    4   12                                                       
CONECT    9    6                                                            
CONECT   10    7   13                                                       
CONECT   11    7                                                            
CONECT   12    8                                                            
CONECT   13   10   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0060000
HETATM    1  C1  UNL     1      -4.356   0.029   1.154  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.718  -0.274  -0.047  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.345  -0.092  -0.147  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.612   0.384   0.930  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.254   0.559   0.811  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.356   0.247  -0.403  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.819   0.465  -0.575  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.005   1.171  -1.753  1.00  0.00           O  
HETATM    9  O3  UNL     1       2.387  -0.822  -0.679  1.00  0.00           O  
HETATM   10  S1  UNL     1       3.479  -1.130   0.530  1.00  0.00           S  
HETATM   11  O4  UNL     1       2.908  -2.225   1.398  1.00  0.00           O  
HETATM   12  O5  UNL     1       4.797  -1.655   0.006  1.00  0.00           O  
HETATM   13  O6  UNL     1       3.704   0.218   1.507  1.00  0.00           O  
HETATM   14  C7  UNL     1      -0.373  -0.226  -1.468  1.00  0.00           C  
HETATM   15  O7  UNL     1       0.155  -0.563  -2.699  1.00  0.00           O  
HETATM   16  C8  UNL     1      -1.759  -0.403  -1.346  1.00  0.00           C  
HETATM   17  H1  UNL     1      -3.832  -0.425   2.010  1.00  0.00           H  
HETATM   18  H2  UNL     1      -5.400  -0.356   1.187  1.00  0.00           H  
HETATM   19  H3  UNL     1      -4.325   1.135   1.319  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.087   0.623   1.863  1.00  0.00           H  
HETATM   21  H5  UNL     1       0.371   0.924   1.606  1.00  0.00           H  
HETATM   22  H6  UNL     1       2.230   1.000   0.303  1.00  0.00           H  
HETATM   23  H7  UNL     1       2.793   1.767  -1.728  1.00  0.00           H  
HETATM   24  H8  UNL     1       4.226   0.927   1.055  1.00  0.00           H  
HETATM   25  H9  UNL     1       1.128  -0.502  -2.874  1.00  0.00           H  
HETATM   26  H10 UNL     1      -2.296  -0.775  -2.203  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3
CONECT    3    4    4   16
CONECT    4    5   20
CONECT    5    6    6   21
CONECT    6    7   14
CONECT    7    8    9   22
CONECT    8   23
CONECT    9   10
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   24
CONECT   14   15   16   16
CONECT   15   25
CONECT   16   26
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Hydroxymethoxyphenylcarboxylate-O-sulfate	Generator
Hydroxymethoxyphenylcarboxylate-O-sulphate	Generator
Hydroxymethoxyphenylcarboxylic acid-O-sulfuric acid	Generator
Hydroxymethoxyphenylcarboxylic acid-O-sulphuric acid	Generator
[Hydroxy(2-hydroxy-4-methoxyphenyl)methoxy]sulfonate	Generator
[Hydroxy(2-hydroxy-4-methoxyphenyl)methoxy]sulphonate	Generator
[Hydroxy(2-hydroxy-4-methoxyphenyl)methoxy]sulphonic acid	Generator

Chemical Formula

C₈H₁₀O₇S

Average Molecular Weight

250.226

Monoisotopic Molecular Weight

250.014723364

IUPAC Name

[hydroxy(2-hydroxy-4-methoxyphenyl)methoxy]sulfonic acid

Traditional Name

hydroxy(2-hydroxy-4-methoxyphenyl)methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C(C=C1)C(O)OS(O)(=O)=O

InChI Identifier

InChI=1S/C8H10O7S/c1-14-5-2-3-6(7(9)4-5)8(10)15-16(11,12)13/h2-4,8-10H,1H3,(H,11,12,13)

InChI Key

DCXMBZPFKOPATQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Sulfuric acid ester
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Ether
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 22827565)

Source

Endogenous

Endogenous (HMDB: HMDB0060000)

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	4.32 g/L	ALOGPS
logP	-0.84	ALOGPS
logP	0.44	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	52.34 m³·mol⁻¹	ChemAxon
Polarizability	22.01 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]+	155.049	31661259
DarkChem	[M-H]-	152.46	31661259
DeepCCS	[M+H]+	151.212	30932474
DeepCCS	[M-H]-	148.854	30932474
DeepCCS	[M-2H]-	182.424	30932474
DeepCCS	[M+Na]+	157.745	30932474
AllCCS	[M+H]+	154.2	32859911
AllCCS	[M+H-H2O]+	150.4	32859911
AllCCS	[M+NH4]+	157.6	32859911
AllCCS	[M+Na]+	158.6	32859911
AllCCS	[M-H]-	148.1	32859911
AllCCS	[M+Na-2H]-	148.5	32859911
AllCCS	[M+HCOO]-	149.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hydroxymethoxyphenylcarboxylic acid-O-sulphate	COC1=CC(O)=C(C=C1)C(O)OS(O)(=O)=O	4161.2	Standard polar	33892256
Hydroxymethoxyphenylcarboxylic acid-O-sulphate	COC1=CC(O)=C(C=C1)C(O)OS(O)(=O)=O	1861.1	Standard non polar	33892256
Hydroxymethoxyphenylcarboxylic acid-O-sulphate	COC1=CC(O)=C(C=C1)C(O)OS(O)(=O)=O	2245.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hydroxymethoxyphenylcarboxylic acid-O-sulphate,1TMS,isomer #1	COC1=CC=C(C(O)OS(=O)(=O)O)C(O[Si](C)(C)C)=C1	2205.3	Semi standard non polar	33892256
Hydroxymethoxyphenylcarboxylic acid-O-sulphate,1TMS,isomer #2	COC1=CC=C(C(O[Si](C)(C)C)OS(=O)(=O)O)C(O)=C1	2186.8	Semi standard non polar	33892256
Hydroxymethoxyphenylcarboxylic acid-O-sulphate,1TMS,isomer #3	COC1=CC=C(C(O)OS(=O)(=O)O[Si](C)(C)C)C(O)=C1	2233.5	Semi standard non polar	33892256
Hydroxymethoxyphenylcarboxylic acid-O-sulphate,2TMS,isomer #1	COC1=CC=C(C(O[Si](C)(C)C)OS(=O)(=O)O)C(O[Si](C)(C)C)=C1	2201.6	Semi standard non polar	33892256
Hydroxymethoxyphenylcarboxylic acid-O-sulphate,2TMS,isomer #2	COC1=CC=C(C(O)OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2197.7	Semi standard non polar	33892256
Hydroxymethoxyphenylcarboxylic acid-O-sulphate,2TMS,isomer #3	COC1=CC=C(C(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)C(O)=C1	2240.6	Semi standard non polar	33892256
Hydroxymethoxyphenylcarboxylic acid-O-sulphate,3TMS,isomer #1	COC1=CC=C(C(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2207.9	Semi standard non polar	33892256
Hydroxymethoxyphenylcarboxylic acid-O-sulphate,3TMS,isomer #1	COC1=CC=C(C(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2349.9	Standard non polar	33892256
Hydroxymethoxyphenylcarboxylic acid-O-sulphate,3TMS,isomer #1	COC1=CC=C(C(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2752.0	Standard polar	33892256
Hydroxymethoxyphenylcarboxylic acid-O-sulphate,1TBDMS,isomer #1	COC1=CC=C(C(O)OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C1	2470.5	Semi standard non polar	33892256
Hydroxymethoxyphenylcarboxylic acid-O-sulphate,1TBDMS,isomer #2	COC1=CC=C(C(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)C(O)=C1	2468.0	Semi standard non polar	33892256
Hydroxymethoxyphenylcarboxylic acid-O-sulphate,1TBDMS,isomer #3	COC1=CC=C(C(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C1	2497.3	Semi standard non polar	33892256
Hydroxymethoxyphenylcarboxylic acid-O-sulphate,2TBDMS,isomer #1	COC1=CC=C(C(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C1	2674.8	Semi standard non polar	33892256
Hydroxymethoxyphenylcarboxylic acid-O-sulphate,2TBDMS,isomer #2	COC1=CC=C(C(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	2694.9	Semi standard non polar	33892256
Hydroxymethoxyphenylcarboxylic acid-O-sulphate,2TBDMS,isomer #3	COC1=CC=C(C(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C1	2696.0	Semi standard non polar	33892256
Hydroxymethoxyphenylcarboxylic acid-O-sulphate,3TBDMS,isomer #1	COC1=CC=C(C(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	2897.3	Semi standard non polar	33892256
Hydroxymethoxyphenylcarboxylic acid-O-sulphate,3TBDMS,isomer #1	COC1=CC=C(C(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3170.6	Standard non polar	33892256
Hydroxymethoxyphenylcarboxylic acid-O-sulphate,3TBDMS,isomer #1	COC1=CC=C(C(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	2981.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxymethoxyphenylcarboxylic acid-O-sulphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-1910000000-224f58ba3243d2db045d	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxymethoxyphenylcarboxylic acid-O-sulphate GC-MS (2 TMS) - 70eV, Positive	splash10-00b9-9147000000-32afce4d6cf0c86550bf	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxymethoxyphenylcarboxylic 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 - Hydroxymethoxyphenylcarboxylic acid-O-sulphate 10V, Positive-QTOF	splash10-0089-0590000000-19000d2349974936c368	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxymethoxyphenylcarboxylic acid-O-sulphate 20V, Positive-QTOF	splash10-0ue9-1980000000-88a51d893a07128fdf9b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxymethoxyphenylcarboxylic acid-O-sulphate 40V, Positive-QTOF	splash10-006t-9600000000-b01ec9738ac9e76fd47f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxymethoxyphenylcarboxylic acid-O-sulphate 10V, Negative-QTOF	splash10-0002-0390000000-6486c5a7675268fd3823	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxymethoxyphenylcarboxylic acid-O-sulphate 20V, Negative-QTOF	splash10-00dj-2930000000-de2d1f6daf0a7c2041b4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxymethoxyphenylcarboxylic acid-O-sulphate 40V, Negative-QTOF	splash10-001i-9400000000-16f3f7c56b85f463bc26	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxymethoxyphenylcarboxylic acid-O-sulphate 10V, Positive-QTOF	splash10-0089-1970000000-ae0072c28a096954497b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxymethoxyphenylcarboxylic acid-O-sulphate 20V, Positive-QTOF	splash10-0uki-0900000000-b9719d9f5ceb4e52280a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxymethoxyphenylcarboxylic acid-O-sulphate 40V, Positive-QTOF	splash10-0aba-9700000000-ae81e05373a2d5a404d7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxymethoxyphenylcarboxylic acid-O-sulphate 10V, Negative-QTOF	splash10-0002-0090000000-1389ac3525a6072c060a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxymethoxyphenylcarboxylic acid-O-sulphate 20V, Negative-QTOF	splash10-0002-9530000000-2de540c16a826900ffac	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxymethoxyphenylcarboxylic acid-O-sulphate 40V, Negative-QTOF	splash10-006w-9200000000-d76e7a9a26ffd2dcd0b7	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

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

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

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

124202111

PDB ID

Not Available

ChEBI ID

89623

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 Hydroxymethoxyphenylcarboxylic acid-O-sulphate (HMDB0060000)

MOL for HMDB0060000 (Hydroxymethoxyphenylcarboxylic acid-O-sulphate)

3D MOL for HMDB0060000 (Hydroxymethoxyphenylcarboxylic acid-O-sulphate)

3D SDF for HMDB0060000 (Hydroxymethoxyphenylcarboxylic acid-O-sulphate)

3D-SDF for HMDB0060000 (Hydroxymethoxyphenylcarboxylic acid-O-sulphate)

PDB for HMDB0060000 (Hydroxymethoxyphenylcarboxylic acid-O-sulphate)

3D PDB for HMDB0060000 (Hydroxymethoxyphenylcarboxylic acid-O-sulphate)

SMILES for HMDB0060000 (Hydroxymethoxyphenylcarboxylic acid-O-sulphate)

INCHI for HMDB0060000 (Hydroxymethoxyphenylcarboxylic acid-O-sulphate)

Structure for HMDB0060000 (Hydroxymethoxyphenylcarboxylic acid-O-sulphate)

3D Structure for HMDB0060000 (Hydroxymethoxyphenylcarboxylic acid-O-sulphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra