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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2020-11-01 17:49:53 UTC

Update Date

2022-03-07 03:18:20 UTC

HMDB ID

HMDB0240693

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-(3,5-Dihydroxyphenyl)ethanol sulfate

Description

2-(3,5-Dihydroxyphenyl)ethanol sulfate belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Based on a literature review very few articles have been published on 2-(3,5-Dihydroxyphenyl)ethanol sulfate.

Structure

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


  Mrv1652309121709242D          

 15 15  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    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
    2.8579   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    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
    0.0000    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
  1  2  1  0  0  0  0
  2  3  1  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  6 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  4 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240693

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCC1=CC(OS(O)(=O)=O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O6S/c9-2-1-6-3-7(10)5-8(4-6)14-15(11,12)13/h3-5,9-10H,1-2H2,(H,11,12,13)

> <INCHI_KEY>
QGXITCCVKOBDDI-UHFFFAOYSA-N

> <FORMULA>
C8H10O6S

> <MOLECULAR_WEIGHT>
234.22

> <EXACT_MASS>
234.019809216

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
20.83854415722816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-hydroxy-5-(2-hydroxyethyl)phenyl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.26

> <JCHEM_LOGP>
-1.5659785412885934

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.051004569127038

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1951042373890832

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4402606138552647

> <JCHEM_POLAR_SURFACE_AREA>
104.05999999999999

> <JCHEM_REFRACTIVITY>
51.58250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3-hydroxy-5-(2-hydroxyethyl)phenyl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-17         0                                  
HETATM    1  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+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  S   UNK     0       5.335  -0.000   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       6.105  -1.334   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.565   1.334   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   15                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    6   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    4                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-(3,5-Dihydroxyphenyl)ethanol sulfuric acid	Generator
2-(3,5-Dihydroxyphenyl)ethanol sulphate	Generator
2-(3,5-Dihydroxyphenyl)ethanol sulphuric acid	Generator
[3-Hydroxy-5-(2-hydroxyethyl)phenyl]oxidanesulfonate	HMDB
[3-Hydroxy-5-(2-hydroxyethyl)phenyl]oxidanesulphonate	HMDB
[3-Hydroxy-5-(2-hydroxyethyl)phenyl]oxidanesulphonic acid	HMDB

Chemical Formula

C₈H₁₀O₆S

Average Molecular Weight

234.22

Monoisotopic Molecular Weight

234.019809216

IUPAC Name

[3-hydroxy-5-(2-hydroxyethyl)phenyl]oxidanesulfonic acid

Traditional Name

[3-hydroxy-5-(2-hydroxyethyl)phenyl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OCCC1=CC(OS(O)(=O)=O)=CC(O)=C1

InChI Identifier

InChI=1S/C8H10O6S/c9-2-1-6-3-7(10)5-8(4-6)14-15(11,12)13/h3-5,9-10H,1-2H2,(H,11,12,13)

InChI Key

QGXITCCVKOBDDI-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
Primary alcohol
Organic oxide
Alcohol
Organooxygen compound
Organic oxygen 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

Exogenous

Exogenous (HMDB: HMDB0240693)

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
logP	-1.3	ALOGPS
logP	-1.6	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	51.58 m³·mol⁻¹	ChemAxon
Polarizability	20.84 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
DeepCCS	[M+H]+	152.991	30932474
DeepCCS	[M-H]-	150.625	30932474
DeepCCS	[M-2H]-	183.769	30932474
DeepCCS	[M+Na]+	159.076	30932474

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 √ó 2.1 mm; 1.7 Œºmparticle diameter). Predicted by Afia on May 17, 2022.	3.81 minutes	32390414
Predicted by Siyang on May 30, 2022	9.9624 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.45 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1069.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	277.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	93.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	170.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	69.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	300.5 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	314.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	239.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	690.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	251.9 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	1061.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	204.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	215.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	477.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	240.0 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	233.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(3,5-Dihydroxyphenyl)ethanol sulfate	OCCC1=CC(OS(O)(=O)=O)=CC(O)=C1	3879.1	Standard polar	33892256
2-(3,5-Dihydroxyphenyl)ethanol sulfate	OCCC1=CC(OS(O)(=O)=O)=CC(O)=C1	2012.6	Standard non polar	33892256
2-(3,5-Dihydroxyphenyl)ethanol sulfate	OCCC1=CC(OS(O)(=O)=O)=CC(O)=C1	2276.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-(3,5-Dihydroxyphenyl)ethanol sulfate,1TMS,isomer #1	C[Si](C)(C)OCCC1=CC(O)=CC(OS(=O)(=O)O)=C1	2204.1	Semi standard non polar	33892256
2-(3,5-Dihydroxyphenyl)ethanol sulfate,1TMS,isomer #2	C[Si](C)(C)OC1=CC(CCO)=CC(OS(=O)(=O)O)=C1	2167.7	Semi standard non polar	33892256
2-(3,5-Dihydroxyphenyl)ethanol sulfate,1TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)OC1=CC(O)=CC(CCO)=C1	2203.1	Semi standard non polar	33892256
2-(3,5-Dihydroxyphenyl)ethanol sulfate,2TMS,isomer #1	C[Si](C)(C)OCCC1=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O)=C1	2188.5	Semi standard non polar	33892256
2-(3,5-Dihydroxyphenyl)ethanol sulfate,2TMS,isomer #2	C[Si](C)(C)OCCC1=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C)=C1	2213.4	Semi standard non polar	33892256
2-(3,5-Dihydroxyphenyl)ethanol sulfate,2TMS,isomer #3	C[Si](C)(C)OC1=CC(CCO)=CC(OS(=O)(=O)O[Si](C)(C)C)=C1	2170.3	Semi standard non polar	33892256
2-(3,5-Dihydroxyphenyl)ethanol sulfate,3TMS,isomer #1	C[Si](C)(C)OCCC1=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C)=C1	2171.5	Semi standard non polar	33892256
2-(3,5-Dihydroxyphenyl)ethanol sulfate,3TMS,isomer #1	C[Si](C)(C)OCCC1=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C)=C1	2291.6	Standard non polar	33892256
2-(3,5-Dihydroxyphenyl)ethanol sulfate,3TMS,isomer #1	C[Si](C)(C)OCCC1=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C)=C1	2662.5	Standard polar	33892256
2-(3,5-Dihydroxyphenyl)ethanol sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCC1=CC(O)=CC(OS(=O)(=O)O)=C1	2485.2	Semi standard non polar	33892256
2-(3,5-Dihydroxyphenyl)ethanol sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(CCO)=CC(OS(=O)(=O)O)=C1	2413.9	Semi standard non polar	33892256
2-(3,5-Dihydroxyphenyl)ethanol sulfate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC(O)=CC(CCO)=C1	2456.3	Semi standard non polar	33892256
2-(3,5-Dihydroxyphenyl)ethanol sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCC1=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O)=C1	2679.2	Semi standard non polar	33892256
2-(3,5-Dihydroxyphenyl)ethanol sulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCC1=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	2675.7	Semi standard non polar	33892256
2-(3,5-Dihydroxyphenyl)ethanol sulfate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(CCO)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	2644.6	Semi standard non polar	33892256
2-(3,5-Dihydroxyphenyl)ethanol sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCC1=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	2868.2	Semi standard non polar	33892256
2-(3,5-Dihydroxyphenyl)ethanol sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCC1=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	3032.1	Standard non polar	33892256
2-(3,5-Dihydroxyphenyl)ethanol sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCC1=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	2879.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,5-Dihydroxyphenyl)ethanol sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,5-Dihydroxyphenyl)ethanol 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 - 2-(3,5-Dihydroxyphenyl)ethanol sulfate 10V, Positive-QTOF	splash10-014r-0190000000-b8eee11b1b8d3217ac47	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3,5-Dihydroxyphenyl)ethanol sulfate 20V, Positive-QTOF	splash10-00kr-0940000000-3ac149dd9b571638e353	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3,5-Dihydroxyphenyl)ethanol sulfate 40V, Positive-QTOF	splash10-066r-5900000000-d68c5d692b41f5f7890a	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3,5-Dihydroxyphenyl)ethanol sulfate 10V, Negative-QTOF	splash10-001i-0090000000-e5ffd4c660d93fe265bc	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3,5-Dihydroxyphenyl)ethanol sulfate 20V, Negative-QTOF	splash10-0udi-0950000000-d0909bd0703022d9a65c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3,5-Dihydroxyphenyl)ethanol sulfate 40V, Negative-QTOF	splash10-0080-3900000000-c06a3f25fd67a63ce3d7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3,5-Dihydroxyphenyl)ethanol sulfate 10V, Positive-QTOF	splash10-000i-0290000000-a0c5a91d974720112596	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3,5-Dihydroxyphenyl)ethanol sulfate 20V, Positive-QTOF	splash10-000i-0920000000-357550372c436bea2feb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3,5-Dihydroxyphenyl)ethanol sulfate 40V, Positive-QTOF	splash10-08fu-9600000000-3a706356388567aee62a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3,5-Dihydroxyphenyl)ethanol sulfate 10V, Negative-QTOF	splash10-001i-0090000000-eca90ea63f53424bf973	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3,5-Dihydroxyphenyl)ethanol sulfate 20V, Negative-QTOF	splash10-0fyk-5290000000-2e4cfda213c0fe2be908	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3,5-Dihydroxyphenyl)ethanol sulfate 40V, Negative-QTOF	splash10-0002-9100000000-7351560255ec36e6fde1	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

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

156960927

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 2-(3,5-Dihydroxyphenyl)ethanol sulfate (HMDB0240693)

MOL for HMDB0240693 (2-(3,5-Dihydroxyphenyl)ethanol sulfate)

3D MOL for HMDB0240693 (2-(3,5-Dihydroxyphenyl)ethanol sulfate)

3D SDF for HMDB0240693 (2-(3,5-Dihydroxyphenyl)ethanol sulfate)

3D-SDF for HMDB0240693 (2-(3,5-Dihydroxyphenyl)ethanol sulfate)

PDB for HMDB0240693 (2-(3,5-Dihydroxyphenyl)ethanol sulfate)

3D PDB for HMDB0240693 (2-(3,5-Dihydroxyphenyl)ethanol sulfate)

SMILES for HMDB0240693 (2-(3,5-Dihydroxyphenyl)ethanol sulfate)

INCHI for HMDB0240693 (2-(3,5-Dihydroxyphenyl)ethanol sulfate)

Structure for HMDB0240693 (2-(3,5-Dihydroxyphenyl)ethanol sulfate)

3D Structure for HMDB0240693 (2-(3,5-Dihydroxyphenyl)ethanol sulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra