metabolite

Showing entry for Enterodiol

Identification

PhytoHub ID
PHUB001386
Name
Enterodiol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
302.37
Monoisotopic Mass
302.151809188
Chemical Formula
C18H22O4
IUPAC Name
(2R,3R)-2,3-bis[(3-hydroxyphenyl)methyl]butane-1,4-diol
InChI Key
DWONJCNDULPHLV-MNSHXRSINA-N
InChI Identifier
InChI=1/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/s2
SMILES
OC[[email protected]](CC1=CC(O)=CC=C1)[[email protected]](CO)CC1=CC(O)=CC=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
4
Hydrogen Donors
4
Rotatable Bond Count
7
Polar Surface Area
80.92
Refractivity
86.3606
Polarizability
32.783796183942016
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.603209181436301
pKa (strongest acidic)
9.793418141582793
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Polyphenols
Class
Lignans
Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
SecoisolariciresinolPolyphenolsLignansNot AvailableShow Food Phytochemical

Spectra from Online Resources

No spectra information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Secoisolariciresinol Enterodiolhumanblood, urinegut microbiota metaboliteNot AvailableNot AvailableNot AvailableC18H22O4302.151809188 Publications

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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