precursor
Showing entry for Secoisolariciresinol
Identification
- PhytoHub ID
- PHUB001385
- Name
- Secoisolariciresinol
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 362.4168
- Monoisotopic Mass
- 362.172938564
- Chemical Formula
- C20H26O6
- IUPAC Name
- secoisolariciresinol
- InChI Key
- PUETUDUXMCLALY-HOTGVXAUSA-N
- InChI Identifier
InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1
- SMILES
COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.20e-02 g/l
- LogS (ALOGPS)
- -4.48
- LogP (ALOGPS)
- 2.05
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 9
- Polar Surface Area
- 99.38000000000001
- Refractivity
- 99.28699999999999
- Polarizability
- 38.593055680652554
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.6032091933503647
- pKa (strongest acidic)
- 9.963198441804694
External Links
- ChEBI
- 65004
- PubChem
- 65373
- Chemistry Dashboard
- DTXSID50183615
- MetaboLights
- MTBLC65004
- FooDB (Compounds)
- FDB021314
Taxonomy
- Family
- Polyphenols
- Class
- Lignans
- Sub-class
- Not Available
Spectra
No spectra information available
Food Sources
Name | Group | |||
---|---|---|---|---|
Apricot | Fruit, Drupes | Publications | Show | |
Asparagus | Vegetables, Other vegetables | Publications | Show | |
Broccoli | Vegetables, Cabbages | Publications | Show | |
Brussel sprouts | Vegetables, Cabbages | Publications | Show | |
Capers | Herbs and Spices | Publications | Show | |
Carrot | Vegetables, Root vegetables | Publications | Show | |
Cocoa powder | Cocoa and cocoa products | Publications | Show | |
Common oregano | Herbs and Spices | Publications | Show | |
Cucumber | Vegetables, Gourds | Publications | Show | |
Flaxseed | Oilseed crops | Publications | Show | |
Garlic | Vegetables, Onion-family | Publications | Show | |
Ginger | Herbs and Spices | Publications | Show | |
Grapefruit | Fruit, Citrus | Publications | Show | |
Kiwi | Fruit, Tropical fruits | Publications | Show | |
Multigrain bread | Cereals and cereal products | Publications | Show | |
Olive, green | Fruit, Drupes | Publications | Show | |
Rose hip | Herbs and Spices | Publications | Show | |
Rye | Cereals and cereal products | Publications | Show | |
Sweet basil | Herbs and Spices | Publications | Show | |
Sweet orange | Fruit, Citrus | Publications | Show |
Metabolism
Precursor | Metabolite | Species | Biofluids | Formula | Monoisotopic mass | |||
---|---|---|---|---|---|---|---|---|
Secoisolariciresinol | Enterodiol | human | blood, urine | C18H22O4 | 302.151809192 | Publications | ||
Secoisolariciresinol | Enterolactone | human | blood, urine | C18H18O4 | 298.12050906 | Publications |