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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2019-10-07 16:30:03 UTC
Update Date2022-03-07 03:18:16 UTC
HMDB IDHMDB0240433
Secondary Accession NumbersNone
Metabolite Identification
Common NameEnterolactone 3''-glucuronide
DescriptionEnterolactone 3''-glucuronide belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. Based on a literature review very few articles have been published on Enterolactone 3''-glucuronide.
Structure
Data?1570466284
Synonyms
ValueSource
(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(3-{[(3S,4S)-4-[(3-hydroxyphenyl)methyl]-5-oxooxolan-3-yl]methyl}phenoxy)oxane-2-carboxylateHMDB
Enterolactone 3’’-glucuronideHMDB
Enterolactone glucuronideHMDB
Enterolactone monoglucuronideHMDB
Enterolactone 3''-glucuronideHMDB
Chemical FormulaC24H26O10
Average Molecular Weight474.462
Monoisotopic Molecular Weight474.152597037
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-{[(3S,4S)-4-[(3-hydroxyphenyl)methyl]-5-oxooxolan-3-yl]methyl}phenoxy)oxane-2-carboxylic acid
Traditional Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-{[(3S,4S)-4-[(3-hydroxyphenyl)methyl]-5-oxooxolan-3-yl]methyl}phenoxy)oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC(O)=CC=C3)=C2)O[C@@H]([C@H]1O)C(O)=O
InChI Identifier
InChI=1S/C24H26O10/c25-15-5-1-3-13(8-15)10-17-14(11-32-23(17)31)7-12-4-2-6-16(9-12)33-24-20(28)18(26)19(27)21(34-24)22(29)30/h1-6,8-9,14,17-21,24-28H,7,10-11H2,(H,29,30)/t14-,17+,18+,19+,20-,21+,24-/m1/s1
InChI KeyYPASCVZALRQWQG-NBSJFAFNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.
KingdomOrganic compounds
Super ClassLignans, neolignans and related compounds
ClassLignan glycosides
Sub ClassNot Available
Direct ParentLignan glycosides
Alternative Parents
Substituents
  • Lignan glycoside
  • Dibenzylbutyrolactone
  • Furanoid lignan
  • 9,9p-epoxylignan
  • Tetrahydrofuran lignan
  • Lignan lactone
  • Phenolic glycoside
  • O-glucuronide
  • 1-o-glucuronide
  • Glucuronic acid or derivatives
  • O-glycosyl compound
  • Glycosyl compound
  • Phenoxy compound
  • Phenol ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Beta-hydroxy acid
  • Benzenoid
  • Pyran
  • Oxane
  • Monosaccharide
  • Hydroxy acid
  • Gamma butyrolactone
  • Dicarboxylic acid or derivatives
  • Monocyclic benzene moiety
  • Tetrahydrofuran
  • Secondary alcohol
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Acetal
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP1.54ALOGPS
logP1.66ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)3.34ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area162.98 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity114.72 m³·mol⁻¹ChemAxon
Polarizability46.78 ųChemAxon
Number of Rings4ChemAxon
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]+207.27430932474
DeepCCS[M-H]-204.90530932474
DeepCCS[M-2H]-238.14330932474
DeepCCS[M+Na]+213.12130932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Enterolactone 3''-glucuronideO[C@@H]1[C@@H](O)[C@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC(O)=CC=C3)=C2)O[C@@H]([C@H]1O)C(O)=O5318.4Standard polar33892256
Enterolactone 3''-glucuronideO[C@@H]1[C@@H](O)[C@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC(O)=CC=C3)=C2)O[C@@H]([C@H]1O)C(O)=O3842.8Standard non polar33892256
Enterolactone 3''-glucuronideO[C@@H]1[C@@H](O)[C@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC(O)=CC=C3)=C2)O[C@@H]([C@H]1O)C(O)=O4371.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Enterolactone 3''-glucuronide,1TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)O[C@H](C(=O)O)[C@H]1O3908.9Semi standard non polar33892256
Enterolactone 3''-glucuronide,1TMS,isomer #2C[Si](C)(C)O[C@H]1[C@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O3912.6Semi standard non polar33892256
Enterolactone 3''-glucuronide,1TMS,isomer #3C[Si](C)(C)OC1=CC=CC(C[C@@H]2C(=O)OC[C@H]2CC2=CC=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)=C2)=C13957.3Semi standard non polar33892256
Enterolactone 3''-glucuronide,1TMS,isomer #4C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)[C@H](O)[C@H]1O3923.7Semi standard non polar33892256
Enterolactone 3''-glucuronide,1TMS,isomer #5C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O3905.4Semi standard non polar33892256
Enterolactone 3''-glucuronide,2TMS,isomer #1C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)[C@@H]1O[Si](C)(C)C3855.1Semi standard non polar33892256
Enterolactone 3''-glucuronide,2TMS,isomer #10C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C3872.1Semi standard non polar33892256
Enterolactone 3''-glucuronide,2TMS,isomer #2C[Si](C)(C)OC1=CC=CC(C[C@@H]2C(=O)OC[C@H]2CC2=CC=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)=C2)=C13900.0Semi standard non polar33892256
Enterolactone 3''-glucuronide,2TMS,isomer #3C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O3834.8Semi standard non polar33892256
Enterolactone 3''-glucuronide,2TMS,isomer #4C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)[C@H](O)[C@H]1O[Si](C)(C)C3868.3Semi standard non polar33892256
Enterolactone 3''-glucuronide,2TMS,isomer #5C[Si](C)(C)OC1=CC=CC(C[C@@H]2C(=O)OC[C@H]2CC2=CC=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)=C2)=C13897.6Semi standard non polar33892256
Enterolactone 3''-glucuronide,2TMS,isomer #6C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O3844.5Semi standard non polar33892256
Enterolactone 3''-glucuronide,2TMS,isomer #7C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)[C@H](O[Si](C)(C)C)[C@H]1O3863.5Semi standard non polar33892256
Enterolactone 3''-glucuronide,2TMS,isomer #8C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O[Si](C)(C)C)=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O3902.0Semi standard non polar33892256
Enterolactone 3''-glucuronide,2TMS,isomer #9C[Si](C)(C)OC1=CC=CC(C[C@@H]2C(=O)OC[C@H]2CC2=CC=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)=C2)=C13910.2Semi standard non polar33892256
Enterolactone 3''-glucuronide,3TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C3838.9Semi standard non polar33892256
Enterolactone 3''-glucuronide,3TMS,isomer #10C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O[Si](C)(C)C)=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C3887.3Semi standard non polar33892256
Enterolactone 3''-glucuronide,3TMS,isomer #2C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O3813.4Semi standard non polar33892256
Enterolactone 3''-glucuronide,3TMS,isomer #3C[Si](C)(C)OC1=CC=CC(C[C@@H]2C(=O)OC[C@H]2CC2=CC=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C2)=C13867.2Semi standard non polar33892256
Enterolactone 3''-glucuronide,3TMS,isomer #4C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O[Si](C)(C)C)=C3)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O3862.3Semi standard non polar33892256
Enterolactone 3''-glucuronide,3TMS,isomer #5C[Si](C)(C)OC1=CC=CC(C[C@@H]2C(=O)OC[C@H]2CC2=CC=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)=C2)=C13889.6Semi standard non polar33892256
Enterolactone 3''-glucuronide,3TMS,isomer #6C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3831.2Semi standard non polar33892256
Enterolactone 3''-glucuronide,3TMS,isomer #7C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O[Si](C)(C)C)=C3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O3865.1Semi standard non polar33892256
Enterolactone 3''-glucuronide,3TMS,isomer #8C[Si](C)(C)OC1=CC=CC(C[C@@H]2C(=O)OC[C@H]2CC2=CC=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)=C2)=C13884.7Semi standard non polar33892256
Enterolactone 3''-glucuronide,3TMS,isomer #9C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C3828.8Semi standard non polar33892256
Enterolactone 3''-glucuronide,4TMS,isomer #1C[Si](C)(C)OC1=CC=CC(C[C@@H]2C(=O)OC[C@H]2CC2=CC=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C2)=C13856.5Semi standard non polar33892256
Enterolactone 3''-glucuronide,4TMS,isomer #2C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3830.0Semi standard non polar33892256
Enterolactone 3''-glucuronide,4TMS,isomer #3C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O[Si](C)(C)C)=C3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O3841.9Semi standard non polar33892256
Enterolactone 3''-glucuronide,4TMS,isomer #4C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O[Si](C)(C)C)=C3)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3856.6Semi standard non polar33892256
Enterolactone 3''-glucuronide,4TMS,isomer #5C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O[Si](C)(C)C)=C3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C3865.3Semi standard non polar33892256
Enterolactone 3''-glucuronide,5TMS,isomer #1C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O[Si](C)(C)C)=C3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3846.4Semi standard non polar33892256
Enterolactone 3''-glucuronide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)O[C@H](C(=O)O)[C@H]1O4143.9Semi standard non polar33892256
Enterolactone 3''-glucuronide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O4149.2Semi standard non polar33892256
Enterolactone 3''-glucuronide,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=CC(C[C@@H]2C(=O)OC[C@H]2CC2=CC=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)=C2)=C14194.2Semi standard non polar33892256
Enterolactone 3''-glucuronide,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)[C@H](O)[C@H]1O4151.5Semi standard non polar33892256
Enterolactone 3''-glucuronide,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O4146.1Semi standard non polar33892256
Enterolactone 3''-glucuronide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)[C@@H]1O[Si](C)(C)C(C)(C)C4290.6Semi standard non polar33892256
Enterolactone 3''-glucuronide,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C4326.7Semi standard non polar33892256
Enterolactone 3''-glucuronide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=CC(C[C@@H]2C(=O)OC[C@H]2CC2=CC=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)=C2)=C14360.3Semi standard non polar33892256
Enterolactone 3''-glucuronide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O4294.8Semi standard non polar33892256
Enterolactone 3''-glucuronide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C4302.9Semi standard non polar33892256
Enterolactone 3''-glucuronide,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC=CC(C[C@@H]2C(=O)OC[C@H]2CC2=CC=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=C2)=C14358.7Semi standard non polar33892256
Enterolactone 3''-glucuronide,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O4302.6Semi standard non polar33892256
Enterolactone 3''-glucuronide,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O4298.6Semi standard non polar33892256
Enterolactone 3''-glucuronide,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O[Si](C)(C)C(C)(C)C)=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O4356.8Semi standard non polar33892256
Enterolactone 3''-glucuronide,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC=CC(C[C@@H]2C(=O)OC[C@H]2CC2=CC=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)=C2)=C14359.7Semi standard non polar33892256
Enterolactone 3''-glucuronide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C4446.0Semi standard non polar33892256
Enterolactone 3''-glucuronide,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O[Si](C)(C)C(C)(C)C)=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C4540.6Semi standard non polar33892256
Enterolactone 3''-glucuronide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O4444.8Semi standard non polar33892256
Enterolactone 3''-glucuronide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=CC(C[C@@H]2C(=O)OC[C@H]2CC2=CC=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)=C2)=C14502.3Semi standard non polar33892256
Enterolactone 3''-glucuronide,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O[Si](C)(C)C(C)(C)C)=C3)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O4512.4Semi standard non polar33892256
Enterolactone 3''-glucuronide,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC=CC(C[C@@H]2C(=O)OC[C@H]2CC2=CC=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)=C2)=C14508.2Semi standard non polar33892256
Enterolactone 3''-glucuronide,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C4457.0Semi standard non polar33892256
Enterolactone 3''-glucuronide,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O[Si](C)(C)C(C)(C)C)=C3)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O4528.3Semi standard non polar33892256
Enterolactone 3''-glucuronide,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC=CC(C[C@@H]2C(=O)OC[C@H]2CC2=CC=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=C2)=C14513.3Semi standard non polar33892256
Enterolactone 3''-glucuronide,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C4479.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Enterolactone 3''-glucuronide 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 - Enterolactone 3''-glucuronide 10V, Negative-QTOFsplash10-05fs-0030900000-2ef50e7937580868d97d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enterolactone 3''-glucuronide 20V, Negative-QTOFsplash10-0002-4390600000-4f4ac8dcd062b2ab5bfa2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enterolactone 3''-glucuronide 40V, Negative-QTOFsplash10-0005-9220000000-23e8381384522fb853742021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enterolactone 3''-glucuronide 10V, Positive-QTOFsplash10-056r-0340900000-c5e849f1324c534dbf622021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enterolactone 3''-glucuronide 20V, Positive-QTOFsplash10-0a4l-8724900000-09728c05ce4228970c9f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enterolactone 3''-glucuronide 40V, Positive-QTOFsplash10-0a4i-8987600000-f80aa5c6ea258efa89c82021-09-23Wishart 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
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB093696
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound155926115
PDB IDNot Available
ChEBI ID176435
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. Bondia-Pons I, Barri T, Hanhineva K, Juntunen K, Dragsted LO, Mykkanen H, Poutanen K: UPLC-QTOF/MS metabolic profiling unveils urinary changes in humans after a whole grain rye versus refined wheat bread intervention. Mol Nutr Food Res. 2013 Mar;57(3):412-22. doi: 10.1002/mnfr.201200571. Epub 2013 Jan 10. [PubMed:23307617 ]