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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-08 14:58:51 UTC
Update Date2021-09-14 14:57:21 UTC
HMDB IDHMDB0029176
Secondary Accession Numbers
  • HMDB29176
Metabolite Identification
Common Name3'-O-Methyl-(-)-epicatechin-5-O-sulphate
Description3'-O-Methyl-(-)-epicatechin-5-O-sulphate belongs to the class of organic compounds known as 3'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3' atom of the flavonoid backbone. Based on a literature review very few articles have been published on 3'-O-Methyl-(-)-epicatechin-5-O-sulphate.
Structure
Data?1582753384
Synonyms
ValueSource
3'-O-Methyl-(-)-epicatechin-5-O-sulfateGenerator
3'-O-Methyl-(-)-epicatechin-5-O-sulfuric acidGenerator
3'-O-Methyl-(-)-epicatechin-5-O-sulphuric acidGenerator
3,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-sulfinateHMDB
3,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-sulphinateHMDB
3,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-sulphinic acidHMDB
Chemical FormulaC16H16O7S
Average Molecular Weight352.36
Monoisotopic Molecular Weight352.061674029
IUPAC Name3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-sulfinic acid
Traditional Name3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-sulfinic acid
CAS Registry NumberNot Available
SMILES
COC1=C(O)C=CC(=C1)C1OC2=C(CC1O)C(=CC(O)=C2)S(O)=O
InChI Identifier
InChI=1S/C16H16O7S/c1-22-14-4-8(2-3-11(14)18)16-12(19)7-10-13(23-16)5-9(17)6-15(10)24(20)21/h2-6,12,16-19H,7H2,1H3,(H,20,21)
InChI KeyOMVRUQZBAZIVBR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 3'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3' atom of the flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassO-methylated flavonoids
Direct Parent3'-O-methylated flavonoids
Alternative Parents
Substituents
  • 3p-methoxyflavonoid-skeleton
  • Hydroxyflavonoid
  • 3-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Flavan-3-ol
  • Flavan
  • Methoxyphenol
  • Benzopyran
  • 1-benzopyran
  • Chromane
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Phenol
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Monocyclic benzene moiety
  • Sulfinic acid
  • Secondary alcohol
  • Sulfinic acid derivative
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
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
Water Solubility4.85 g/LALOGPS
logP1.53ALOGPS
logP1.21ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)0.87ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area116.45 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity87.65 m³·mol⁻¹ChemAxon
Polarizability34.02 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
DarkChem[M+H]+182.22931661259
DarkChem[M-H]-185.03231661259
DarkChem[M+H]+182.22931661259
DarkChem[M-H]-185.03231661259
DeepCCS[M+H]+178.40130932474
DeepCCS[M-H]-176.04330932474
DeepCCS[M-2H]-210.04530932474
DeepCCS[M+Na]+185.42630932474
AllCCS[M+H]+181.932859911
AllCCS[M+H-H2O]+178.732859911
AllCCS[M+NH4]+184.832859911
AllCCS[M+Na]+185.732859911
AllCCS[M-H]-179.532859911
AllCCS[M+Na-2H]-179.432859911
AllCCS[M+HCOO]-179.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3'-O-Methyl-(-)-epicatechin-5-O-sulphateCOC1=C(O)C=CC(=C1)C1OC2=C(CC1O)C(=CC(O)=C2)S(O)=O4734.5Standard polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphateCOC1=C(O)C=CC(=C1)C1OC2=C(CC1O)C(=CC(O)=C2)S(O)=O3226.1Standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphateCOC1=C(O)C=CC(=C1)C1OC2=C(CC1O)C(=CC(O)=C2)S(O)=O3402.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,1TMS,isomer #1COC1=CC(C2OC3=CC(O)=CC(S(=O)O)=C3CC2O)=CC=C1O[Si](C)(C)C3342.2Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,1TMS,isomer #1COC1=CC(C2OC3=CC(O)=CC(S(=O)O)=C3CC2O)=CC=C1O[Si](C)(C)C3342.2Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,1TMS,isomer #2COC1=CC(C2OC3=CC(O)=CC(S(=O)O)=C3CC2O[Si](C)(C)C)=CC=C1O3324.0Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,1TMS,isomer #2COC1=CC(C2OC3=CC(O)=CC(S(=O)O)=C3CC2O[Si](C)(C)C)=CC=C1O3324.0Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,1TMS,isomer #3COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(S(=O)O)=C3CC2O)=CC=C1O3378.2Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,1TMS,isomer #3COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(S(=O)O)=C3CC2O)=CC=C1O3378.2Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,1TMS,isomer #4COC1=CC(C2OC3=CC(O)=CC(S(=O)O[Si](C)(C)C)=C3CC2O)=CC=C1O3342.1Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,1TMS,isomer #4COC1=CC(C2OC3=CC(O)=CC(S(=O)O[Si](C)(C)C)=C3CC2O)=CC=C1O3342.1Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TMS,isomer #1COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(S(=O)O)=C3CC2O)=CC=C1O[Si](C)(C)C3300.1Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TMS,isomer #1COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(S(=O)O)=C3CC2O)=CC=C1O[Si](C)(C)C3300.1Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TMS,isomer #2COC1=CC(C2OC3=CC(O)=CC(S(=O)O)=C3CC2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C3248.1Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TMS,isomer #2COC1=CC(C2OC3=CC(O)=CC(S(=O)O)=C3CC2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C3248.1Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TMS,isomer #3COC1=CC(C2OC3=CC(O)=CC(S(=O)O[Si](C)(C)C)=C3CC2O)=CC=C1O[Si](C)(C)C3272.0Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TMS,isomer #3COC1=CC(C2OC3=CC(O)=CC(S(=O)O[Si](C)(C)C)=C3CC2O)=CC=C1O[Si](C)(C)C3272.0Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TMS,isomer #4COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(S(=O)O)=C3CC2O[Si](C)(C)C)=CC=C1O3226.8Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TMS,isomer #4COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(S(=O)O)=C3CC2O[Si](C)(C)C)=CC=C1O3226.8Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TMS,isomer #5COC1=CC(C2OC3=CC(O)=CC(S(=O)O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)=CC=C1O3236.3Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TMS,isomer #5COC1=CC(C2OC3=CC(O)=CC(S(=O)O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)=CC=C1O3236.3Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TMS,isomer #6COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(S(=O)O[Si](C)(C)C)=C3CC2O)=CC=C1O3294.8Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TMS,isomer #6COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(S(=O)O[Si](C)(C)C)=C3CC2O)=CC=C1O3294.8Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,3TMS,isomer #1COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(S(=O)O)=C3CC2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C3189.4Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,3TMS,isomer #1COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(S(=O)O)=C3CC2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C3189.4Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,3TMS,isomer #2COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(S(=O)O[Si](C)(C)C)=C3CC2O)=CC=C1O[Si](C)(C)C3255.0Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,3TMS,isomer #2COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(S(=O)O[Si](C)(C)C)=C3CC2O)=CC=C1O[Si](C)(C)C3255.0Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,3TMS,isomer #3COC1=CC(C2OC3=CC(O)=CC(S(=O)O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C3180.0Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,3TMS,isomer #3COC1=CC(C2OC3=CC(O)=CC(S(=O)O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C3180.0Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,3TMS,isomer #4COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(S(=O)O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)=CC=C1O3167.7Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,3TMS,isomer #4COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(S(=O)O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)=CC=C1O3167.7Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,4TMS,isomer #1COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(S(=O)O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C3167.3Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,4TMS,isomer #1COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(S(=O)O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C3470.7Standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,1TBDMS,isomer #1COC1=CC(C2OC3=CC(O)=CC(S(=O)O)=C3CC2O)=CC=C1O[Si](C)(C)C(C)(C)C3656.3Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,1TBDMS,isomer #1COC1=CC(C2OC3=CC(O)=CC(S(=O)O)=C3CC2O)=CC=C1O[Si](C)(C)C(C)(C)C3656.3Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,1TBDMS,isomer #2COC1=CC(C2OC3=CC(O)=CC(S(=O)O)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O3653.7Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,1TBDMS,isomer #2COC1=CC(C2OC3=CC(O)=CC(S(=O)O)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O3653.7Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,1TBDMS,isomer #3COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(S(=O)O)=C3CC2O)=CC=C1O3668.2Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,1TBDMS,isomer #3COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(S(=O)O)=C3CC2O)=CC=C1O3668.2Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,1TBDMS,isomer #4COC1=CC(C2OC3=CC(O)=CC(S(=O)O[Si](C)(C)C(C)(C)C)=C3CC2O)=CC=C1O3641.2Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,1TBDMS,isomer #4COC1=CC(C2OC3=CC(O)=CC(S(=O)O[Si](C)(C)C(C)(C)C)=C3CC2O)=CC=C1O3641.2Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TBDMS,isomer #1COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(S(=O)O)=C3CC2O)=CC=C1O[Si](C)(C)C(C)(C)C3856.7Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TBDMS,isomer #1COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(S(=O)O)=C3CC2O)=CC=C1O[Si](C)(C)C(C)(C)C3856.7Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TBDMS,isomer #2COC1=CC(C2OC3=CC(O)=CC(S(=O)O)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3809.7Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TBDMS,isomer #2COC1=CC(C2OC3=CC(O)=CC(S(=O)O)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3809.7Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TBDMS,isomer #3COC1=CC(C2OC3=CC(O)=CC(S(=O)O[Si](C)(C)C(C)(C)C)=C3CC2O)=CC=C1O[Si](C)(C)C(C)(C)C3811.1Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TBDMS,isomer #3COC1=CC(C2OC3=CC(O)=CC(S(=O)O[Si](C)(C)C(C)(C)C)=C3CC2O)=CC=C1O[Si](C)(C)C(C)(C)C3811.1Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TBDMS,isomer #4COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(S(=O)O)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O3802.6Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TBDMS,isomer #4COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(S(=O)O)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O3802.6Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TBDMS,isomer #5COC1=CC(C2OC3=CC(O)=CC(S(=O)O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O3783.0Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TBDMS,isomer #5COC1=CC(C2OC3=CC(O)=CC(S(=O)O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O3783.0Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TBDMS,isomer #6COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(S(=O)O[Si](C)(C)C(C)(C)C)=C3CC2O)=CC=C1O3809.0Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TBDMS,isomer #6COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(S(=O)O[Si](C)(C)C(C)(C)C)=C3CC2O)=CC=C1O3809.0Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,3TBDMS,isomer #1COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(S(=O)O)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3943.3Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,3TBDMS,isomer #1COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(S(=O)O)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3943.3Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,3TBDMS,isomer #2COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(S(=O)O[Si](C)(C)C(C)(C)C)=C3CC2O)=CC=C1O[Si](C)(C)C(C)(C)C3945.4Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,3TBDMS,isomer #2COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(S(=O)O[Si](C)(C)C(C)(C)C)=C3CC2O)=CC=C1O[Si](C)(C)C(C)(C)C3945.4Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,3TBDMS,isomer #3COC1=CC(C2OC3=CC(O)=CC(S(=O)O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3878.5Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,3TBDMS,isomer #3COC1=CC(C2OC3=CC(O)=CC(S(=O)O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3878.5Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,3TBDMS,isomer #4COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(S(=O)O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O3853.4Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,3TBDMS,isomer #4COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(S(=O)O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O3853.4Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,4TBDMS,isomer #1COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(S(=O)O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3995.5Semi standard non polar33892256
3'-O-Methyl-(-)-epicatechin-5-O-sulphate,4TBDMS,isomer #1COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(S(=O)O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C4302.9Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3'-O-Methyl-(-)-epicatechin-5-O-sulphate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3'-O-Methyl-(-)-epicatechin-5-O-sulphate 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 - 3'-O-Methyl-(-)-epicatechin-5-O-sulphate 10V, Positive-QTOFsplash10-0udr-0709000000-b4d7c48c3436c32c05b92019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-O-Methyl-(-)-epicatechin-5-O-sulphate 20V, Positive-QTOFsplash10-000i-0911000000-735ac46d78da784f96912019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-O-Methyl-(-)-epicatechin-5-O-sulphate 40V, Positive-QTOFsplash10-0a4i-3900000000-cb4fb699b1af7c6ac15c2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-O-Methyl-(-)-epicatechin-5-O-sulphate 10V, Negative-QTOFsplash10-0udi-0209000000-96bdfeb3f0d6ff2f96412019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-O-Methyl-(-)-epicatechin-5-O-sulphate 20V, Negative-QTOFsplash10-0fsi-1905000000-22283d1f82ccfc4ef6a62019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-O-Methyl-(-)-epicatechin-5-O-sulphate 40V, Negative-QTOFsplash10-03di-6910000000-6c2c616bb92df3ce25362019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-O-Methyl-(-)-epicatechin-5-O-sulphate 10V, Negative-QTOFsplash10-0udi-0049000000-bb9ecd402646a94432622021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-O-Methyl-(-)-epicatechin-5-O-sulphate 20V, Negative-QTOFsplash10-0jbi-0492000000-d22bdc11ece73fe47e662021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-O-Methyl-(-)-epicatechin-5-O-sulphate 40V, Negative-QTOFsplash10-0ik9-4391000000-36b6d0e2346dbbf9b65f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-O-Methyl-(-)-epicatechin-5-O-sulphate 10V, Positive-QTOFsplash10-0udr-0039000000-a49542de0bc4c725680f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-O-Methyl-(-)-epicatechin-5-O-sulphate 20V, Positive-QTOFsplash10-000i-0493000000-d22fdba19503af6af0912021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-O-Methyl-(-)-epicatechin-5-O-sulphate 40V, Positive-QTOFsplash10-059i-2951000000-abc82ef0d2f36a31a59b2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Diabetes mellitus
details
Associated Disorders and Diseases
Disease References
Diabetes mellitus type 2
  1. Llorach R, Urpi-Sarda M, Tulipani S, Garcia-Aloy M, Monagas M, Andres-Lacueva C: Metabolomic fingerprint in patients at high risk of cardiovascular disease by cocoa intervention. Mol Nutr Food Res. 2013 Jun;57(6):962-73. doi: 10.1002/mnfr.201200736. Epub 2013 May 2. [PubMed:23637065 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB031389
KNApSAcK IDNot Available
Chemspider ID74849511
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131834117
PDB IDNot Available
ChEBI ID145963
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