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Showing metabocard for Resorcinol sulfate (HMDB0304905)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-29 18:40:35 UTC
Update Date2022-09-22 18:35:14 UTC
HMDB IDHMDB0304905
Secondary Accession NumbersNone
Metabolite Identification
Common NameResorcinol sulfate
DescriptionResorcinol 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 Resorcinol sulfate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304905 (Resorcinol sulfate)


  Mrv1652309292120412D          

 12 12  0  0  0  0            999 V2000
    1.4289    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
   -0.0000    0.0000    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    0.8250    0.0000 C   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
    0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  3 12  1  0  0  0  0
M  END
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3D MOL for HMDB0304905 (Resorcinol sulfate)

HMDB0304905
     RDKit          3D

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.4824    1.1556   -0.8389 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143   -0.0148   -0.2098 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.3030   -0.9246   -1.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8921   -0.9212    0.7392 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5949    0.5328    0.8234 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    0.3820    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3885    1.3904   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407    1.2696   -0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4354    0.1707    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7979   -0.8275    0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5096   -1.9484    1.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4665   -0.7402    0.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0494   -0.4513    1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1433    2.2853   -0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2439    2.0512   -0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5028    0.1163   -0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4856   -2.0258    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489   -1.5001    1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12  6  1  0
  4 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 11 17  1  0
 12 18  1  0
M  END
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3D SDF for HMDB0304905 (Resorcinol sulfate)


  Mrv1652309292120412D          

 12 12  0  0  0  0            999 V2000
    1.4289    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
   -0.0000    0.0000    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    0.8250    0.0000 C   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
    0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  3 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304905

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(OS(O)(=O)=O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O5S/c7-5-2-1-3-6(4-5)11-12(8,9)10/h1-4,7H,(H,8,9,10)

> <INCHI_KEY>
QQOGTJREOAHYMT-UHFFFAOYSA-N

> <FORMULA>
C6H6O5S

> <MOLECULAR_WEIGHT>
190.17

> <EXACT_MASS>
189.993594467

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
16.083540018960953

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-hydroxyphenyl)oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.85

> <JCHEM_LOGP>
0.8908018263333332

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.003048816995816

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4479155713072167

> <JCHEM_PKA_STRONGEST_BASIC>
-6.028147224078656

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
40.0116

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3-hydroxyphenyl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304905 (Resorcinol sulfate)

HMDB0304905
     RDKit          3D

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.4824    1.1556   -0.8389 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143   -0.0148   -0.2098 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.3030   -0.9246   -1.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8921   -0.9212    0.7392 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5949    0.5328    0.8234 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    0.3820    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3885    1.3904   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407    1.2696   -0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4354    0.1707    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7979   -0.8275    0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5096   -1.9484    1.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4665   -0.7402    0.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0494   -0.4513    1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1433    2.2853   -0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2439    2.0512   -0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5028    0.1163   -0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4856   -2.0258    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489   -1.5001    1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12  6  1  0
  4 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 11 17  1  0
 12 18  1  0
M  END
Download

PDB for HMDB0304905 (Resorcinol sulfate)

HEADER    PROTEIN                                 29-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   0.000   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   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0       0.000   4.620   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.770   5.954   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.770   3.286   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    3                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0304905 (Resorcinol sulfate)

COMPND    HMDB0304905
HETATM    1  O1  UNL     1       3.482   1.156  -0.839  1.00  0.00           O  
HETATM    2  S1  UNL     1       2.814  -0.015  -0.210  1.00  0.00           S  
HETATM    3  O2  UNL     1       2.303  -0.925  -1.279  1.00  0.00           O  
HETATM    4  O3  UNL     1       3.892  -0.921   0.739  1.00  0.00           O  
HETATM    5  O4  UNL     1       1.595   0.533   0.823  1.00  0.00           O  
HETATM    6  C1  UNL     1       0.243   0.382   0.568  1.00  0.00           C  
HETATM    7  C2  UNL     1      -0.389   1.390  -0.132  1.00  0.00           C  
HETATM    8  C3  UNL     1      -1.741   1.270  -0.404  1.00  0.00           C  
HETATM    9  C4  UNL     1      -2.435   0.171   0.016  1.00  0.00           C  
HETATM   10  C5  UNL     1      -1.798  -0.827   0.712  1.00  0.00           C  
HETATM   11  O5  UNL     1      -2.510  -1.948   1.139  1.00  0.00           O  
HETATM   12  C6  UNL     1      -0.466  -0.740   0.996  1.00  0.00           C  
HETATM   13  H1  UNL     1       4.049  -0.451   1.612  1.00  0.00           H  
HETATM   14  H2  UNL     1       0.143   2.285  -0.482  1.00  0.00           H  
HETATM   15  H3  UNL     1      -2.244   2.051  -0.950  1.00  0.00           H  
HETATM   16  H4  UNL     1      -3.503   0.116  -0.221  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.486  -2.026   0.938  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.049  -1.500   1.534  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   13
CONECT    5    6
CONECT    6    7    7   12
CONECT    7    8   14
CONECT    8    9    9   15
CONECT    9   10   16
CONECT   10   11   12   12
CONECT   11   17
CONECT   12   18
END
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SMILES for HMDB0304905 (Resorcinol sulfate)

OC1=CC(OS(O)(=O)=O)=CC=C1
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INCHI for HMDB0304905 (Resorcinol sulfate)

InChI=1S/C6H6O5S/c7-5-2-1-3-6(4-5)11-12(8,9)10/h1-4,7H,(H,8,9,10)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Resorcinol sulfuric acidGenerator
Resorcinol sulphateGenerator
Resorcinol sulphuric acidGenerator
Chemical FormulaC6H6O5S
Average Molecular Weight190.17
Monoisotopic Molecular Weight189.993594467
IUPAC Name(3-hydroxyphenyl)oxidanesulfonic acid
Traditional Name(3-hydroxyphenyl)oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OC1=CC(OS(O)(=O)=O)=CC=C1
InChI Identifier
InChI=1S/C6H6O5S/c7-5-2-1-3-6(4-5)11-12(8,9)10/h1-4,7H,(H,8,9,10)
InChI KeyQQOGTJREOAHYMT-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfuric acids and derivatives
Sub ClassArylsulfates
Direct ParentPhenylsulfates
Alternative Parents
Substituents
  • Phenylsulfate
  • Phenoxy compound
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.85ALOGPS
logP0.89ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)-2.4ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.01 m³·mol⁻¹ChemAxon
Polarizability16.08 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+140.21232859911
AllCCS[M+H-H2O]+135.96232859911
AllCCS[M+Na]+145.31232859911
AllCCS[M+NH4]+144.17132859911
AllCCS[M-H]-131.24732859911
AllCCS[M+Na-2H]-132.2932859911
AllCCS[M+HCOO]-133.49832859911
DeepCCS[M+H]+137.35230932474
DeepCCS[M-H]-134.930932474
DeepCCS[M-2H]-170.86530932474
DeepCCS[M+Na]+146.19130932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.7932 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.43 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1565.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid384.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid95.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid255.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid88.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid370.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid442.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)269.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid835.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid241.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1327.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid265.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid296.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate759.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA264.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water304.2 seconds40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Resorcinol sulfate,1TMS,isomer #1C[Si](C)(C)OC1=CC=CC(OS(=O)(=O)O)=C11789.3Semi standard non polar33892256
Resorcinol sulfate,1TMS,isomer #1C[Si](C)(C)OC1=CC=CC(OS(=O)(=O)O)=C11713.6Standard non polar33892256
Resorcinol sulfate,1TMS,isomer #1C[Si](C)(C)OC1=CC=CC(OS(=O)(=O)O)=C12613.9Standard polar33892256
Resorcinol sulfate,1TMS,isomer #2C[Si](C)(C)OS(=O)(=O)OC1=CC=CC(O)=C11813.7Semi standard non polar33892256
Resorcinol sulfate,1TMS,isomer #2C[Si](C)(C)OS(=O)(=O)OC1=CC=CC(O)=C11712.8Standard non polar33892256
Resorcinol sulfate,1TMS,isomer #2C[Si](C)(C)OS(=O)(=O)OC1=CC=CC(O)=C12701.4Standard polar33892256
Resorcinol sulfate,2TMS,isomer #1C[Si](C)(C)OC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C11790.0Semi standard non polar33892256
Resorcinol sulfate,2TMS,isomer #1C[Si](C)(C)OC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C11831.8Standard non polar33892256
Resorcinol sulfate,2TMS,isomer #1C[Si](C)(C)OC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C12331.5Standard polar33892256
Resorcinol sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=CC(OS(=O)(=O)O)=C12029.9Semi standard non polar33892256
Resorcinol sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=CC(OS(=O)(=O)O)=C11951.7Standard non polar33892256
Resorcinol sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=CC(OS(=O)(=O)O)=C12708.8Standard polar33892256
Resorcinol sulfate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CC(O)=C12066.3Semi standard non polar33892256
Resorcinol sulfate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CC(O)=C11978.1Standard non polar33892256
Resorcinol sulfate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CC(O)=C12720.1Standard polar33892256
Resorcinol sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12266.4Semi standard non polar33892256
Resorcinol sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12328.9Standard non polar33892256
Resorcinol sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12484.4Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Resorcinol sulfate 10V, Positive-QTOFsplash10-01ox-0900000000-5402420c0634544cb5442021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Resorcinol sulfate 20V, Positive-QTOFsplash10-03di-7900000000-1fa138ccdfac9bb5c5012021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Resorcinol sulfate 40V, Positive-QTOFsplash10-0fr7-9000000000-40f0652eabccf2728b652021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Resorcinol sulfate 10V, Negative-QTOFsplash10-000i-0900000000-65e842416b97970070f92021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Resorcinol sulfate 20V, Negative-QTOFsplash10-000i-0900000000-65e842416b97970070f92021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Resorcinol sulfate 40V, Negative-QTOFsplash10-00kb-9100000000-433f5cb4ed0a3f6c2ffd2021-10-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10645515
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20573881
PDB IDNot Available
ChEBI ID71267
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Correia MSP, Jain A, Alotaibi W, Young Tie Yang P, Rodriguez-Mateos A, Globisch D: Comparative dietary sulfated metabolome analysis reveals unknown metabolic interactions of the gut microbiome and the human host. Free Radic Biol Med. 2020 Nov 20;160:745-754. doi: 10.1016/j.freeradbiomed.2020.09.006. Epub 2020 Sep 11. [PubMed:32927015 ]