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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2020-11-01 17:54:36 UTC
Update Date2022-03-07 03:18:20 UTC
HMDB IDHMDB0240703
Secondary Accession NumbersNone
Metabolite Identification
Common NameIsolariciresinol sulfate
DescriptionIsolariciresinol sulfate belongs to the class of organic compounds known as aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton. Based on a literature review very few articles have been published on Isolariciresinol sulfate.
Structure
Thumb
Synonyms
ValueSource
Isolariciresinol sulfuric acidGenerator
Isolariciresinol sulphateGenerator
Isolariciresinol sulphuric acidGenerator
{[7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}sulfonateHMDB
{[7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}sulphonateHMDB
{[7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}sulphonic acidHMDB
Chemical FormulaC20H24O9S
Average Molecular Weight440.46
Monoisotopic Molecular Weight440.114103527
IUPAC Name{[7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}sulfonic acid
Traditional Name[7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxysulfonic acid
CAS Registry NumberNot Available
SMILES
COC1=CC(=CC=C1O)C1C(COS(O)(=O)=O)C(CO)CC2=C1C=C(O)C(OC)=C2
InChI Identifier
InChI=1S/C20H24O9S/c1-27-18-6-11(3-4-16(18)22)20-14-8-17(23)19(28-2)7-12(14)5-13(9-21)15(20)10-29-30(24,25)26/h3-4,6-8,13,15,20-23H,5,9-10H2,1-2H3,(H,24,25,26)
InChI KeyIHFCQBGVSIXPDS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton.
KingdomOrganic compounds
Super ClassLignans, neolignans and related compounds
ClassAryltetralin lignans
Sub ClassNot Available
Direct ParentAryltetralin lignans
Alternative Parents
Substituents
  • 1-aryltetralin lignan
  • Methoxyphenol
  • Tetralin
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Sulfuric acid ester
  • Sulfuric acid monoester
  • Sulfate-ester
  • Alkyl sulfate
  • Organic sulfuric acid or derivatives
  • Ether
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Primary alcohol
  • Alcohol
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot 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
logP0.2ALOGPS
logP0.0064ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)-2ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area142.75 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity107.86 m³·mol⁻¹ChemAxon
Polarizability43.63 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+204.22930932474
DeepCCS[M-H]-201.87130932474
DeepCCS[M-2H]-235.86430932474
DeepCCS[M+Na]+211.32630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Isolariciresinol sulfateCOC1=CC(=CC=C1O)C1C(COS(O)(=O)=O)C(CO)CC2=C1C=C(O)C(OC)=C26623.9Standard polar33892256
Isolariciresinol sulfateCOC1=CC(=CC=C1O)C1C(COS(O)(=O)=O)C(CO)CC2=C1C=C(O)C(OC)=C23392.4Standard non polar33892256
Isolariciresinol sulfateCOC1=CC(=CC=C1O)C1C(COS(O)(=O)=O)C(CO)CC2=C1C=C(O)C(OC)=C23807.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Isolariciresinol sulfate,1TMS,isomer #1COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COS(=O)(=O)O)C(CO)C23820.1Semi standard non polar33892256
Isolariciresinol sulfate,1TMS,isomer #2COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COS(=O)(=O)O)=CC=C1O3792.8Semi standard non polar33892256
Isolariciresinol sulfate,1TMS,isomer #3COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COS(=O)(=O)O)=CC=C1O3793.3Semi standard non polar33892256
Isolariciresinol sulfate,1TMS,isomer #4COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO)C2COS(=O)(=O)O[Si](C)(C)C)=CC=C1O3780.3Semi standard non polar33892256
Isolariciresinol sulfate,2TMS,isomer #1COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COS(=O)(=O)O)=CC=C1O[Si](C)(C)C3686.4Semi standard non polar33892256
Isolariciresinol sulfate,2TMS,isomer #2COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COS(=O)(=O)O)C(CO[Si](C)(C)C)C23682.4Semi standard non polar33892256
Isolariciresinol sulfate,2TMS,isomer #3COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COS(=O)(=O)O[Si](C)(C)C)C(CO)C23698.2Semi standard non polar33892256
Isolariciresinol sulfate,2TMS,isomer #4COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COS(=O)(=O)O)=CC=C1O3636.9Semi standard non polar33892256
Isolariciresinol sulfate,2TMS,isomer #5COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COS(=O)(=O)O[Si](C)(C)C)=CC=C1O3661.9Semi standard non polar33892256
Isolariciresinol sulfate,2TMS,isomer #6COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COS(=O)(=O)O[Si](C)(C)C)=CC=C1O3648.8Semi standard non polar33892256
Isolariciresinol sulfate,3TMS,isomer #1COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COS(=O)(=O)O)=CC=C1O[Si](C)(C)C3571.0Semi standard non polar33892256
Isolariciresinol sulfate,3TMS,isomer #2COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COS(=O)(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C3611.8Semi standard non polar33892256
Isolariciresinol sulfate,3TMS,isomer #3COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COS(=O)(=O)O[Si](C)(C)C)C(CO[Si](C)(C)C)C23579.0Semi standard non polar33892256
Isolariciresinol sulfate,3TMS,isomer #4COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COS(=O)(=O)O[Si](C)(C)C)=CC=C1O3550.0Semi standard non polar33892256
Isolariciresinol sulfate,4TMS,isomer #1COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COS(=O)(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C3536.8Semi standard non polar33892256
Isolariciresinol sulfate,4TMS,isomer #1COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COS(=O)(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C3960.4Standard non polar33892256
Isolariciresinol sulfate,4TMS,isomer #1COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COS(=O)(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C4416.7Standard polar33892256
Isolariciresinol sulfate,1TBDMS,isomer #1COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(COS(=O)(=O)O)C(CO)C24126.6Semi standard non polar33892256
Isolariciresinol sulfate,1TBDMS,isomer #2COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COS(=O)(=O)O)=CC=C1O4086.4Semi standard non polar33892256
Isolariciresinol sulfate,1TBDMS,isomer #3COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO)C2COS(=O)(=O)O)=CC=C1O4098.0Semi standard non polar33892256
Isolariciresinol sulfate,1TBDMS,isomer #4COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO)C2COS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O4040.3Semi standard non polar33892256
Isolariciresinol sulfate,2TBDMS,isomer #1COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO)C2COS(=O)(=O)O)=CC=C1O[Si](C)(C)C(C)(C)C4218.8Semi standard non polar33892256
Isolariciresinol sulfate,2TBDMS,isomer #2COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(COS(=O)(=O)O)C(CO[Si](C)(C)C(C)(C)C)C24243.7Semi standard non polar33892256
Isolariciresinol sulfate,2TBDMS,isomer #3COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(COS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(CO)C24210.6Semi standard non polar33892256
Isolariciresinol sulfate,2TBDMS,isomer #4COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COS(=O)(=O)O)=CC=C1O4184.5Semi standard non polar33892256
Isolariciresinol sulfate,2TBDMS,isomer #5COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O4182.5Semi standard non polar33892256
Isolariciresinol sulfate,2TBDMS,isomer #6COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO)C2COS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O4161.8Semi standard non polar33892256
Isolariciresinol sulfate,3TBDMS,isomer #1COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COS(=O)(=O)O)=CC=C1O[Si](C)(C)C(C)(C)C4330.0Semi standard non polar33892256
Isolariciresinol sulfate,3TBDMS,isomer #2COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO)C2COS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C4306.6Semi standard non polar33892256
Isolariciresinol sulfate,3TBDMS,isomer #3COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(COS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)C24345.7Semi standard non polar33892256
Isolariciresinol sulfate,3TBDMS,isomer #4COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O4301.6Semi standard non polar33892256
Isolariciresinol sulfate,4TBDMS,isomer #1COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C4464.8Semi standard non polar33892256
Isolariciresinol sulfate,4TBDMS,isomer #1COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C4924.4Standard non polar33892256
Isolariciresinol sulfate,4TBDMS,isomer #1COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C4533.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Isolariciresinol 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 - Isolariciresinol sulfate 10V, Negative-QTOFsplash10-000i-0000900000-fdded6ba4d979ae1902a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isolariciresinol sulfate 20V, Negative-QTOFsplash10-007a-3002900000-8a67a7c89730342ed8ec2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isolariciresinol sulfate 40V, Negative-QTOFsplash10-000b-4049600000-cf27ac6064ac94bd35052021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isolariciresinol sulfate 10V, Positive-QTOFsplash10-0006-0009200000-945274c6173c5fd25fb02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isolariciresinol sulfate 20V, Positive-QTOFsplash10-01ox-0009000000-40dd71b6bed7ae2e1f692021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isolariciresinol sulfate 40V, Positive-QTOFsplash10-0400-0039000000-03c2f3d091a6d2d8c1ad2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74087474
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