metabolite

Showing entry for Enterodiol

Identification

PhytoHub ID
PHUB001386
Name
Enterodiol
Synonyms
Not Available
CAS Number
Not Available
Average Mass
302.3649
Monoisotopic Mass
302.151809192
Chemical Formula
C18H22O4
IUPAC Name
(-)-enterodiol
InChI Key
DWONJCNDULPHLV-HOTGVXAUSA-N
InChI Identifier
InChI=1S/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-/m0/s1
SMILES
OC[C@H](CC1=CC(O)=CC=C1)[C@H](CO)CC1=CC(O)=CC=C1
Structure
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Calculated Properties

Solubility (ALOGPS)
2.47e-02 g/l
LogS (ALOGPS)
-4.09
LogP (ALOGPS)
1.91
Hydrogen Acceptors
4
Hydrogen Donors
4
Rotatable Bond Count
7
Polar Surface Area
80.92
Refractivity
86.36060000000002
Polarizability
32.762608242053844
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.603209181436301
pKa (strongest acidic)
9.793418141582793
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Precursor Taxonomy

PrecursorFamilyClassSub-class
SecoisolariciresinolPolyphenolsLignansNot AvailableShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Secoisolariciresinol Enterodiolhumanblood, urineC18H22O4302.151809192 Publications
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