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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2019-10-08 18:50:50 UTC
Update Date2022-03-07 03:18:17 UTC
HMDB IDHMDB0240487
Secondary Accession NumbersNone
Metabolite Identification
Common NameCatechin 4'-sulfate
DescriptionCatechin 4'-sulfate belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-tiol. Based on a literature review very few articles have been published on Catechin 4'-sulfate.
Structure
Thumb
Synonyms
ValueSource
Catechin 4'-sulfuric acidGenerator
Catechin 4'-sulphateGenerator
Catechin 4'-sulphuric acidGenerator
{2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulfonateHMDB
{2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulphonateHMDB
{2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulphonic acidHMDB
Chemical FormulaC15H14O9S
Average Molecular Weight370.33
Monoisotopic Molecular Weight370.035853205
IUPAC Name{2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulfonic acid
Traditional Name{2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
[H][C@]1(O)CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC(O)=C(OS(O)(=O)=O)C=C1
InChI Identifier
InChI=1S/C15H14O9S/c16-8-4-10(17)9-6-12(19)15(23-14(9)5-8)7-1-2-13(11(18)3-7)24-25(20,21)22/h1-5,12,15-19H,6H2,(H,20,21,22)/t12-,15+/m0/s1
InChI KeyYKRWCINYMPRAIG-SWLSCSKDSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-Tiol.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavans
Direct ParentCatechins
Alternative Parents
Substituents
  • Catechin
  • 3'-hydroxyflavonoid
  • 3-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Hydroxyflavonoid
  • Phenylsulfate
  • Chromane
  • Benzopyran
  • Arylsulfate
  • 1-benzopyran
  • Phenoxy compound
  • Alkyl aryl ether
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Benzenoid
  • Sulfate-ester
  • Sulfuric acid monoester
  • Sulfuric acid ester
  • Monocyclic benzene moiety
  • Organic sulfuric acid or derivatives
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Ether
  • Hydrocarbon derivative
  • Alcohol
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
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
logP0.05ALOGPS
logP-0.083ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)-2.3ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area153.75 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity83.99 m³·mol⁻¹ChemAxon
Polarizability33.97 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+183.09330932474
DeepCCS[M-H]-180.69730932474
DeepCCS[M-2H]-213.58130932474
DeepCCS[M+Na]+189.00530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Catechin 4'-sulfate[H][C@]1(O)CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC(O)=C(OS(O)(=O)=O)C=C15962.1Standard polar33892256
Catechin 4'-sulfate[H][C@]1(O)CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC(O)=C(OS(O)(=O)=O)C=C13050.9Standard non polar33892256
Catechin 4'-sulfate[H][C@]1(O)CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC(O)=C(OS(O)(=O)=O)C=C13529.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Catechin 4'-sulfate,1TMS,isomer #1C[Si](C)(C)O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(OS(=O)(=O)O)C(O)=C13402.5Semi standard non polar33892256
Catechin 4'-sulfate,1TMS,isomer #2C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)[C@@H](C1=CC=C(OS(=O)(=O)O)C(O)=C1)O23362.3Semi standard non polar33892256
Catechin 4'-sulfate,1TMS,isomer #3C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(OS(=O)(=O)O)C(O)=C3)OC2=C13405.4Semi standard non polar33892256
Catechin 4'-sulfate,1TMS,isomer #4C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=CC=C1OS(=O)(=O)O3388.4Semi standard non polar33892256
Catechin 4'-sulfate,1TMS,isomer #5C[Si](C)(C)OS(=O)(=O)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O)C=C1O3492.6Semi standard non polar33892256
Catechin 4'-sulfate,2TMS,isomer #1C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C)[C@@H](C1=CC=C(OS(=O)(=O)O)C(O)=C1)O23278.0Semi standard non polar33892256
Catechin 4'-sulfate,2TMS,isomer #10C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=CC=C1OS(=O)(=O)O[Si](C)(C)C3404.6Semi standard non polar33892256
Catechin 4'-sulfate,2TMS,isomer #2C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(OS(=O)(=O)O)C(O)=C3)OC2=C13237.3Semi standard non polar33892256
Catechin 4'-sulfate,2TMS,isomer #3C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)=CC=C1OS(=O)(=O)O3332.2Semi standard non polar33892256
Catechin 4'-sulfate,2TMS,isomer #4C[Si](C)(C)O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C13387.4Semi standard non polar33892256
Catechin 4'-sulfate,2TMS,isomer #5C[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(OS(=O)(=O)O)C(O)=C3)O2)C(O[Si](C)(C)C)=C13293.3Semi standard non polar33892256
Catechin 4'-sulfate,2TMS,isomer #6C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)=CC=C1OS(=O)(=O)O3315.2Semi standard non polar33892256
Catechin 4'-sulfate,2TMS,isomer #7C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)[C@@H](C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C1)O23345.4Semi standard non polar33892256
Catechin 4'-sulfate,2TMS,isomer #8C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C3)OC2=C13296.5Semi standard non polar33892256
Catechin 4'-sulfate,2TMS,isomer #9C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C3)OC2=C13341.3Semi standard non polar33892256
Catechin 4'-sulfate,3TMS,isomer #1C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(OS(=O)(=O)O)C(O)=C3)O2)C(O[Si](C)(C)C)=C13206.1Semi standard non polar33892256
Catechin 4'-sulfate,3TMS,isomer #10C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C13256.2Semi standard non polar33892256
Catechin 4'-sulfate,3TMS,isomer #2C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)=CC=C1OS(=O)(=O)O3256.5Semi standard non polar33892256
Catechin 4'-sulfate,3TMS,isomer #3C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C)[C@@H](C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C1)O23240.9Semi standard non polar33892256
Catechin 4'-sulfate,3TMS,isomer #4C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C3)OC2=C13215.8Semi standard non polar33892256
Catechin 4'-sulfate,3TMS,isomer #5C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C3)OC2=C13202.2Semi standard non polar33892256
Catechin 4'-sulfate,3TMS,isomer #6C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C3333.3Semi standard non polar33892256
Catechin 4'-sulfate,3TMS,isomer #7C[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C13249.3Semi standard non polar33892256
Catechin 4'-sulfate,3TMS,isomer #8C[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C13265.5Semi standard non polar33892256
Catechin 4'-sulfate,3TMS,isomer #9C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)=CC=C1OS(=O)(=O)O[Si](C)(C)C3266.5Semi standard non polar33892256
Catechin 4'-sulfate,4TMS,isomer #1C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C13230.4Semi standard non polar33892256
Catechin 4'-sulfate,4TMS,isomer #2C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C13237.1Semi standard non polar33892256
Catechin 4'-sulfate,4TMS,isomer #3C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C3215.3Semi standard non polar33892256
Catechin 4'-sulfate,4TMS,isomer #4C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C13219.7Semi standard non polar33892256
Catechin 4'-sulfate,4TMS,isomer #5C[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C13254.6Semi standard non polar33892256
Catechin 4'-sulfate,5TMS,isomer #1C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C13255.7Semi standard non polar33892256
Catechin 4'-sulfate,5TMS,isomer #1C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C13514.5Standard non polar33892256
Catechin 4'-sulfate,5TMS,isomer #1C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C13724.0Standard polar33892256
Catechin 4'-sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(OS(=O)(=O)O)C(O)=C13680.2Semi standard non polar33892256
Catechin 4'-sulfate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)[C@@H](C1=CC=C(OS(=O)(=O)O)C(O)=C1)O23678.6Semi standard non polar33892256
Catechin 4'-sulfate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(OS(=O)(=O)O)C(O)=C3)OC2=C13693.1Semi standard non polar33892256
Catechin 4'-sulfate,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=CC=C1OS(=O)(=O)O3705.8Semi standard non polar33892256
Catechin 4'-sulfate,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O)C=C1O3769.9Semi standard non polar33892256
Catechin 4'-sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C1=CC=C(OS(=O)(=O)O)C(O)=C1)O23780.4Semi standard non polar33892256
Catechin 4'-sulfate,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C3917.6Semi standard non polar33892256
Catechin 4'-sulfate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC=C(OS(=O)(=O)O)C(O)=C3)OC2=C13777.3Semi standard non polar33892256
Catechin 4'-sulfate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O3843.2Semi standard non polar33892256
Catechin 4'-sulfate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C13864.8Semi standard non polar33892256
Catechin 4'-sulfate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(OS(=O)(=O)O)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C13851.8Semi standard non polar33892256
Catechin 4'-sulfate,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)=CC=C1OS(=O)(=O)O3826.0Semi standard non polar33892256
Catechin 4'-sulfate,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)[C@@H](C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C1)O23838.4Semi standard non polar33892256
Catechin 4'-sulfate,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C13847.0Semi standard non polar33892256
Catechin 4'-sulfate,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C13866.0Semi standard non polar33892256
Catechin 4'-sulfate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC=C(OS(=O)(=O)O)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C13966.3Semi standard non polar33892256
Catechin 4'-sulfate,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C13984.6Semi standard non polar33892256
Catechin 4'-sulfate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O3918.7Semi standard non polar33892256
Catechin 4'-sulfate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C1)O23923.9Semi standard non polar33892256
Catechin 4'-sulfate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C13923.0Semi standard non polar33892256
Catechin 4'-sulfate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C13934.6Semi standard non polar33892256
Catechin 4'-sulfate,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C3988.5Semi standard non polar33892256
Catechin 4'-sulfate,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C13987.3Semi standard non polar33892256
Catechin 4'-sulfate,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C13993.2Semi standard non polar33892256
Catechin 4'-sulfate,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C3951.7Semi standard non polar33892256
Catechin 4'-sulfate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C14147.6Semi standard non polar33892256
Catechin 4'-sulfate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C14117.0Semi standard non polar33892256
Catechin 4'-sulfate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C4076.1Semi standard non polar33892256
Catechin 4'-sulfate,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C14106.8Semi standard non polar33892256
Catechin 4'-sulfate,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C14131.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Catechin 4'-sulfate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Catechin 4'-sulfate 10V, Positive-QTOFsplash10-00di-0019000000-fc1264baed5972f7578c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Catechin 4'-sulfate 20V, Positive-QTOFsplash10-000i-0943000000-cd2c40c2bbced757dcff2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Catechin 4'-sulfate 40V, Positive-QTOFsplash10-059l-1931000000-007bb345efa4b529ec362021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Catechin 4'-sulfate 10V, Negative-QTOFsplash10-014i-0009000000-b5944181fe409bc5ef2f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Catechin 4'-sulfate 20V, Negative-QTOFsplash10-0uxr-0219000000-f645b630430487b82ba32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Catechin 4'-sulfate 40V, Negative-QTOFsplash10-0002-9724000000-129183b213d145073c8a2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB093676
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101616633
PDB IDNot Available
ChEBI IDNot Available
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 ReferencesNot Available