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
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
- 32.76260824205408
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.603209181436301
- pKa (strongest acidic)
- 9.793418141582793
External Links
- ChEBI
- 81556
- PubChem
- 115089
- Chemistry Dashboard
- DTXSID0047876
- Phenol-Explorer
- 1009
Precursor Taxonomy
Precursor | Family | Class | Sub-class | |
---|---|---|---|---|
Secoisolariciresinol | Polyphenols | Lignans | Not Available | Show Precursor |
Spectra
No spectra information available
Food Sources
Metabolism
Precursor | Metabolite | Species | Biofluids | Formula | Monoisotopic mass | |||
---|---|---|---|---|---|---|---|---|
Secoisolariciresinol | Enterodiol | human | blood, urine | C18H22O4 | 302.151809192 | Publications |