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
MOLSDFPDBSMILESInChI

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
38.555636287877796
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.6032091933503647
pKa (strongest acidic)
9.963198441804694
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Taxonomy

Family
Polyphenols
Class
Lignans
Sub-class
Not Available

Spectra

No spectra information available

Food Sources

NameGroup
ApricotFruit, Drupes PublicationsShow
AsparagusVegetables, Other vegetables PublicationsShow
BroccoliVegetables, Cabbages PublicationsShow
Brussel sproutsVegetables, Cabbages PublicationsShow
CapersHerbs and Spices PublicationsShow
CarrotVegetables, Root vegetables PublicationsShow
Cocoa powderCocoa and cocoa products PublicationsShow
Common oreganoHerbs and Spices PublicationsShow
CucumberVegetables, Gourds PublicationsShow
FlaxseedOilseed crops PublicationsShow
GarlicHerbs and Spices PublicationsShow
GingerHerbs and Spices PublicationsShow
GrapefruitFruit, Citrus PublicationsShow
KiwiFruit, Tropical fruits PublicationsShow
Multigrain breadCereals and cereal products PublicationsShow
Olive, greenFruit, Drupes PublicationsShow
Rose hipHerbs and Spices PublicationsShow
RyeCereals and cereal products PublicationsShow
Sweet basilHerbs and Spices PublicationsShow
Sweet orangeFruit, Citrus PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Secoisolariciresinol Enterodiolhumanblood, urineC18H22O4302.151809192 Publications
Secoisolariciresinol Enterolactonehumanblood, urineC18H18O4298.12050906 Publications
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