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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2006-08-16 15:26:30 UTC

Update Date

2021-09-14 15:44:51 UTC

HMDB ID

HMDB0001474

Secondary Accession Numbers

HMDB01474

Metabolite Identification

Common Name

3,4-Dihydroxyphenylglycol O-sulfate

Description

3,4-Dihydroxyphenylglycol O-sulfate belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. 3,4-Dihydroxyphenylglycol O-sulfate has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 3,4-dihydroxyphenylglycol O-sulfate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3,4-Dihydroxyphenylglycol O-sulfate.

Structure

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


  Mrv0541 02231219092D          

 16 16  0  0  0  0            999 V2000
   15.4770   -9.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3336   -9.4192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1916  -11.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7626  -12.7192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7626   -9.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7626  -10.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0482   -9.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4770  -10.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0482  -10.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4770  -11.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0482  -11.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7626  -11.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4770  -13.1318    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.1916  -13.5442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8896  -12.4172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0646  -13.8462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  2  0  0  0  0
  4 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001474

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O7S/c9-4-7(11)5-1-2-8(6(10)3-5)15-16(12,13)14/h1-3,7,9-11H,4H2,(H,12,13,14)

> <INCHI_KEY>
MFYFKAXYRXODPL-UHFFFAOYSA-N

> <FORMULA>
C8H10O7S

> <MOLECULAR_WEIGHT>
250.226

> <EXACT_MASS>
250.014723364

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
21.876329581849465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[4-(1,2-dihydroxyethyl)-2-hydroxyphenyl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.56

> <JCHEM_LOGP>
-1.8885323076361054

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.011547738856665

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.288904835229073

> <JCHEM_PKA_STRONGEST_BASIC>
-2.995020314488138

> <JCHEM_POLAR_SURFACE_AREA>
124.28999999999999

> <JCHEM_REFRACTIVITY>
52.790000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-(1,2-dihydroxyethyl)-2-hydroxyphenyl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      28.890 -16.813   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      24.889 -17.582   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      30.224 -22.203   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      27.557 -23.743   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      27.557 -17.582   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.557 -19.122   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.223 -16.813   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.890 -19.893   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.223 -19.893   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.890 -21.433   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.223 -21.433   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      27.557 -22.203   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0      28.890 -24.513   0.000  0.00  0.00           S+0
HETATM   14  O   UNK     0      30.224 -25.283   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      29.661 -23.179   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      28.121 -25.846   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    7                                                            
CONECT    3   10                                                            
CONECT    4   12   13                                                       
CONECT    5    1    6    7                                                  
CONECT    6    5    8    9                                                  
CONECT    7    2    5                                                       
CONECT    8    6   10                                                       
CONECT    9    6   11                                                       
CONECT   10    3    8   12                                                  
CONECT   11    9   12                                                       
CONECT   12    4   10   11                                                  
CONECT   13   14   15   16    4                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0001474
HETATM    1  O1  UNL     1       5.524  -0.237  -0.350  1.00  0.00           O  
HETATM    2  S1  UNL     1       4.242   0.039   0.422  1.00  0.00           S  
HETATM    3  O2  UNL     1       4.321  -0.708   1.721  1.00  0.00           O  
HETATM    4  O3  UNL     1       4.212   1.693   0.716  1.00  0.00           O  
HETATM    5  O4  UNL     1       2.958  -0.469  -0.540  1.00  0.00           O  
HETATM    6  C1  UNL     1       1.633  -0.292  -0.250  1.00  0.00           C  
HETATM    7  C2  UNL     1       0.939   0.827  -0.657  1.00  0.00           C  
HETATM    8  C3  UNL     1      -0.396   0.935  -0.327  1.00  0.00           C  
HETATM    9  C4  UNL     1      -1.065  -0.026   0.391  1.00  0.00           C  
HETATM   10  C5  UNL     1      -2.509   0.097   0.744  1.00  0.00           C  
HETATM   11  O5  UNL     1      -2.802   1.370   1.212  1.00  0.00           O  
HETATM   12  C6  UNL     1      -3.397  -0.191  -0.439  1.00  0.00           C  
HETATM   13  O6  UNL     1      -4.720  -0.108   0.018  1.00  0.00           O  
HETATM   14  C7  UNL     1      -0.346  -1.136   0.785  1.00  0.00           C  
HETATM   15  C8  UNL     1       0.986  -1.291   0.481  1.00  0.00           C  
HETATM   16  O7  UNL     1       1.658  -2.425   0.903  1.00  0.00           O  
HETATM   17  H1  UNL     1       4.133   2.169  -0.145  1.00  0.00           H  
HETATM   18  H2  UNL     1       1.476   1.579  -1.223  1.00  0.00           H  
HETATM   19  H3  UNL     1      -0.925   1.800  -0.644  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.767  -0.615   1.539  1.00  0.00           H  
HETATM   21  H5  UNL     1      -1.943   1.813   1.428  1.00  0.00           H  
HETATM   22  H6  UNL     1      -3.287   0.585  -1.237  1.00  0.00           H  
HETATM   23  H7  UNL     1      -3.271  -1.198  -0.854  1.00  0.00           H  
HETATM   24  H8  UNL     1      -5.001   0.831   0.129  1.00  0.00           H  
HETATM   25  H9  UNL     1      -0.843  -1.911   1.351  1.00  0.00           H  
HETATM   26  H10 UNL     1       1.191  -3.131   1.423  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   17
CONECT    5    6
CONECT    6    7    7   15
CONECT    7    8   18
CONECT    8    9    9   19
CONECT    9   10   14
CONECT   10   11   12   20
CONECT   11   21
CONECT   12   13   22   23
CONECT   13   24
CONECT   14   15   15   25
CONECT   15   16
CONECT   16   26
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3,4-Dihydroxyphenylglycol O-sulfuric acid	Generator
3,4-Dihydroxyphenylglycol O-sulphate	Generator
3,4-Dihydroxyphenylglycol O-sulphuric acid	Generator
3,4-Dihydroxyphenylethylene glycol sulfate	HMDB
3,4-Dihydroxyphenylethylene glycol sulphate	HMDB
[4-(1,2-Dihydroxyethyl)-2-hydroxyphenyl]oxidanesulfonate	Generator, HMDB
[4-(1,2-Dihydroxyethyl)-2-hydroxyphenyl]oxidanesulphonate	Generator, HMDB
[4-(1,2-Dihydroxyethyl)-2-hydroxyphenyl]oxidanesulphonic acid	Generator, HMDB

Chemical Formula

C₈H₁₀O₇S

Average Molecular Weight

250.226

Monoisotopic Molecular Weight

250.014723364

IUPAC Name

[4-(1,2-dihydroxyethyl)-2-hydroxyphenyl]oxidanesulfonic acid

Traditional Name

[4-(1,2-dihydroxyethyl)-2-hydroxyphenyl]oxidanesulfonic acid

CAS Registry Number

3415-68-7

SMILES

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

InChI Identifier

InChI=1S/C8H10O7S/c9-4-7(11)5-1-2-8(6(10)3-5)15-16(12,13)14/h1-3,7,9-11H,4H2,(H,12,13,14)

InChI Key

MFYFKAXYRXODPL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Arylsulfates

Direct Parent

Phenylsulfates

Alternative Parents

Substituents

Phenylsulfate
Phenoxy compound
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Benzenoid
Secondary alcohol
1,2-diol
Alcohol
Primary alcohol
Organic oxide
Organic oxygen compound
Aromatic alcohol
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Endogenous

Endogenous (HMDB: HMDB0001474)

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

Solid

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	6.34 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-1.9	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	52.79 m³·mol⁻¹	ChemAxon
Polarizability	21.88 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	156.175	31661259
DarkChem	[M-H]-	151.355	31661259
AllCCS	[M+H]+	153.909	32859911
AllCCS	[M-H]-	147.498	32859911
DeepCCS	[M+H]+	155.415	30932474
DeepCCS	[M-H]-	153.057	30932474
DeepCCS	[M-2H]-	185.943	30932474
DeepCCS	[M+Na]+	161.508	30932474
AllCCS	[M+H]+	153.9	32859911
AllCCS	[M+H-H2O]+	150.2	32859911
AllCCS	[M+NH4]+	157.3	32859911
AllCCS	[M+Na]+	158.3	32859911
AllCCS	[M-H]-	147.5	32859911
AllCCS	[M+Na-2H]-	147.9	32859911
AllCCS	[M+HCOO]-	148.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	2.84 minutes	32390414
Predicted by Siyang on May 30, 2022	9.9976 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.47 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	93.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	967.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	269.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	79.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	59.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	271.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	375.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	288.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	635.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	133.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1096.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	200.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	193.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	551.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	227.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	276.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dihydroxyphenylglycol O-sulfate	OCC(O)C1=CC(O)=C(OS(O)(=O)=O)C=C1	4101.9	Standard polar	33892256
3,4-Dihydroxyphenylglycol O-sulfate	OCC(O)C1=CC(O)=C(OS(O)(=O)=O)C=C1	2064.2	Standard non polar	33892256
3,4-Dihydroxyphenylglycol O-sulfate	OCC(O)C1=CC(O)=C(OS(O)(=O)=O)C=C1	2234.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dihydroxyphenylglycol O-sulfate,1TMS,isomer #1	C[Si](C)(C)OCC(O)C1=CC=C(OS(=O)(=O)O)C(O)=C1	2239.6	Semi standard non polar	33892256
3,4-Dihydroxyphenylglycol O-sulfate,1TMS,isomer #2	C[Si](C)(C)OC(CO)C1=CC=C(OS(=O)(=O)O)C(O)=C1	2235.9	Semi standard non polar	33892256
3,4-Dihydroxyphenylglycol O-sulfate,1TMS,isomer #3	C[Si](C)(C)OC1=CC(C(O)CO)=CC=C1OS(=O)(=O)O	2250.2	Semi standard non polar	33892256
3,4-Dihydroxyphenylglycol O-sulfate,1TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(C(O)CO)C=C1O	2278.9	Semi standard non polar	33892256
3,4-Dihydroxyphenylglycol O-sulfate,2TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O)C(O)=C1	2182.0	Semi standard non polar	33892256
3,4-Dihydroxyphenylglycol O-sulfate,2TMS,isomer #2	C[Si](C)(C)OCC(O)C1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C1	2239.0	Semi standard non polar	33892256
3,4-Dihydroxyphenylglycol O-sulfate,2TMS,isomer #3	C[Si](C)(C)OCC(O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C1	2232.9	Semi standard non polar	33892256
3,4-Dihydroxyphenylglycol O-sulfate,2TMS,isomer #4	C[Si](C)(C)OC1=CC(C(CO)O[Si](C)(C)C)=CC=C1OS(=O)(=O)O	2217.8	Semi standard non polar	33892256
3,4-Dihydroxyphenylglycol O-sulfate,2TMS,isomer #5	C[Si](C)(C)OC(CO)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C1	2211.8	Semi standard non polar	33892256
3,4-Dihydroxyphenylglycol O-sulfate,2TMS,isomer #6	C[Si](C)(C)OC1=CC(C(O)CO)=CC=C1OS(=O)(=O)O[Si](C)(C)C	2274.0	Semi standard non polar	33892256
3,4-Dihydroxyphenylglycol O-sulfate,3TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C1	2188.5	Semi standard non polar	33892256
3,4-Dihydroxyphenylglycol O-sulfate,3TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C1	2179.2	Semi standard non polar	33892256
3,4-Dihydroxyphenylglycol O-sulfate,3TMS,isomer #3	C[Si](C)(C)OCC(O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2234.0	Semi standard non polar	33892256
3,4-Dihydroxyphenylglycol O-sulfate,3TMS,isomer #4	C[Si](C)(C)OC1=CC(C(CO)O[Si](C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C	2215.4	Semi standard non polar	33892256
3,4-Dihydroxyphenylglycol O-sulfate,4TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2208.1	Semi standard non polar	33892256
3,4-Dihydroxyphenylglycol O-sulfate,4TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2488.6	Standard non polar	33892256
3,4-Dihydroxyphenylglycol O-sulfate,4TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2677.0	Standard polar	33892256
3,4-Dihydroxyphenylglycol O-sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O)C1=CC=C(OS(=O)(=O)O)C(O)=C1	2501.4	Semi standard non polar	33892256
3,4-Dihydroxyphenylglycol O-sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CO)C1=CC=C(OS(=O)(=O)O)C(O)=C1	2481.8	Semi standard non polar	33892256
3,4-Dihydroxyphenylglycol O-sulfate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(O)CO)=CC=C1OS(=O)(=O)O	2503.9	Semi standard non polar	33892256
3,4-Dihydroxyphenylglycol O-sulfate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(C(O)CO)C=C1O	2501.2	Semi standard non polar	33892256
3,4-Dihydroxyphenylglycol O-sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O)C(O)=C1	2683.7	Semi standard non polar	33892256
3,4-Dihydroxyphenylglycol O-sulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O)C1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C1	2721.1	Semi standard non polar	33892256
3,4-Dihydroxyphenylglycol O-sulfate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C1	2710.4	Semi standard non polar	33892256
3,4-Dihydroxyphenylglycol O-sulfate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C(CO)O[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O	2703.2	Semi standard non polar	33892256
3,4-Dihydroxyphenylglycol O-sulfate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(CO)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C1	2686.2	Semi standard non polar	33892256
3,4-Dihydroxyphenylglycol O-sulfate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C(O)CO)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	2724.5	Semi standard non polar	33892256
3,4-Dihydroxyphenylglycol O-sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C1	2905.8	Semi standard non polar	33892256
3,4-Dihydroxyphenylglycol O-sulfate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C1	2885.5	Semi standard non polar	33892256
3,4-Dihydroxyphenylglycol O-sulfate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	2929.8	Semi standard non polar	33892256
3,4-Dihydroxyphenylglycol O-sulfate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C(CO)O[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	2899.4	Semi standard non polar	33892256
3,4-Dihydroxyphenylglycol O-sulfate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3103.1	Semi standard non polar	33892256
3,4-Dihydroxyphenylglycol O-sulfate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3484.9	Standard non polar	33892256
3,4-Dihydroxyphenylglycol O-sulfate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	2977.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxyphenylglycol O-sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00li-2980000000-8dbccde3d0b837075af1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxyphenylglycol O-sulfate GC-MS (3 TMS) - 70eV, Positive	splash10-0ik9-3009200000-b6b442140a518428f628	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxyphenylglycol O-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 - 3,4-Dihydroxyphenylglycol O-sulfate 10V, Positive-QTOF	splash10-0udi-0090000000-858b596ca21ec60cdeaf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylglycol O-sulfate 20V, Positive-QTOF	splash10-0ue9-0980000000-069448648e6ab15f14aa	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylglycol O-sulfate 40V, Positive-QTOF	splash10-0fna-7910000000-609904980859eeb21ba1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylglycol O-sulfate 10V, Negative-QTOF	splash10-0002-0090000000-7b5c9386359c245736dc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylglycol O-sulfate 20V, Negative-QTOF	splash10-0ap0-0920000000-f46ee265b61a2a82b23d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylglycol O-sulfate 40V, Negative-QTOF	splash10-0a4i-3900000000-437e0ad6cc2ab8eaf4a9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylglycol O-sulfate 10V, Positive-QTOF	splash10-0uyi-0590000000-f39c0eafd6940d11ba05	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylglycol O-sulfate 20V, Positive-QTOF	splash10-0udi-0930000000-f58c2621ddda3c0ee2d1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylglycol O-sulfate 40V, Positive-QTOF	splash10-00dj-2900000000-cfc2e5b82877e275ab3a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylglycol O-sulfate 10V, Negative-QTOF	splash10-001j-0090000000-1edb1f51372f030cccba	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylglycol O-sulfate 20V, Negative-QTOF	splash10-01qi-0390000000-bf644633d26e6b465888	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylglycol O-sulfate 40V, Negative-QTOF	splash10-0002-9000000000-c9e3f72719b392f6a99d	2021-09-25	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

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
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	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

FDB022644

KNApSAcK ID

Not Available

Chemspider ID

17216128

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22833570

PDB ID

Not Available

ChEBI ID

166465

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

Goldstein DS, Eisenhofer G, Kopin IJ: Sources and significance of plasma levels of catechols and their metabolites in humans. J Pharmacol Exp Ther. 2003 Jun;305(3):800-11. Epub 2003 Mar 20. [PubMed:12649306 ]
Eisenhofer G, Aneman A, Hooper D, Rundqvist B, Friberg P: Mesenteric organ production, hepatic metabolism, and renal elimination of norepinephrine and its metabolites in humans. J Neurochem. 1996 Apr;66(4):1565-73. [PubMed:8627312 ]

Showing metabocard for 3,4-Dihydroxyphenylglycol O-sulfate (HMDB0001474)

MOL for HMDB0001474 (3,4-Dihydroxyphenylglycol O-sulfate)

3D MOL for HMDB0001474 (3,4-Dihydroxyphenylglycol O-sulfate)

3D SDF for HMDB0001474 (3,4-Dihydroxyphenylglycol O-sulfate)

3D-SDF for HMDB0001474 (3,4-Dihydroxyphenylglycol O-sulfate)

PDB for HMDB0001474 (3,4-Dihydroxyphenylglycol O-sulfate)

3D PDB for HMDB0001474 (3,4-Dihydroxyphenylglycol O-sulfate)

SMILES for HMDB0001474 (3,4-Dihydroxyphenylglycol O-sulfate)

INCHI for HMDB0001474 (3,4-Dihydroxyphenylglycol O-sulfate)

Structure for HMDB0001474 (3,4-Dihydroxyphenylglycol O-sulfate)

3D Structure for HMDB0001474 (3,4-Dihydroxyphenylglycol O-sulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra