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Human Metabolome Database Version 3.5

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Showing metabocard for Secoisolariciresinol (HMDB13692)

Record Information
Version 3.5
Creation Date 2012-04-03 08:10:33 -0600
Update Date 2013-02-08 17:30:48 -0700
HMDB ID HMDB13692
Secondary Accession Numbers None
Metabolite Identification
Common Name Secoisolariciresinol
Description Secoisolariciresinol is a lignan, a type of phenylpropanoids.
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
  1. (-)-Secoisolariciresinol
Chemical Formula C20H26O6
Average Molecular Weight 362.4168
Monoisotopic Molecular Weight 362.172938564
IUPAC Name (2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol
Traditional IUPAC Name (2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol
CAS Registry Number 29388-59-8
SMILES COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1
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
InChI Key PUETUDUXMCLALY-HOTGVXAUSA-N
Chemical Taxonomy
Kingdom Organic Compounds
Super Class Lignans and Norlignans
Class Dibenzylbutane Lignans
Sub Class Dibenzylbutanediol Lignans
Other Descriptors
  • Aromatic Homomonocyclic Compounds
  • Aromatic Homopolycyclic Compounds
  • Dibenzylbutane Lignans
  • Lignans(KEGG)
Substituents
  • Alkyl Aryl Ether
  • Anisole
  • Methoxyphenol
  • Phenol
  • Phenol Derivative
  • Primary Alcohol
Direct Parent Dibenzylbutanediol Lignans
Ontology
Status Expected and Not Quantified
Origin
  • Endogenous
Biofunction Not Available
Application Not Available
Cellular locations Not Available
Physical Properties
State Not Available
Experimental Properties
Property Value Reference
Melting Point Not Available Not Available
Boiling Point Not Available Not Available
Water Solubility Not Available Not Available
LogP Not Available Not Available
Predicted Properties
Property Value Source
Water Solubility 0.012 g/L ALOGPS
LogP 2.05 ALOGPS
LogP 2.33 ChemAxon
LogS -4.48 ALOGPS
pKa (strongest acidic) 9.96 ChemAxon
pKa (strongest basic) -2.6 ChemAxon
Hydrogen Acceptor Count 6 ChemAxon
Hydrogen Donor Count 4 ChemAxon
Polar Surface Area 99.38 A2 ChemAxon
Rotatable Bond Count 9 ChemAxon
Refractivity 99.29 ChemAxon
Polarizability 38.69 ChemAxon
Formal Charge 0 ChemAxon
Physiological Charge 0 ChemAxon
Spectra
Not Available
Biological Properties
Cellular Locations Not Available
Biofluid Locations Not Available
Tissue Location Not Available
Pathways Not Available
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease References None
Associated OMIM IDs None
DrugBank ID Not Available
Phenol Explorer Compound ID Not Available
Phenol Explorer Metabolite ID Not Available
FoodDB ID Not Available
KNApSAcK ID Not Available
Chemspider ID 58845 Link_out
KEGG Compound ID C18167 Link_out
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Secoisolariciresinol Link_out
NuGOwiki Link HMDB13692 Link_out
Metagene Link HMDB13692 Link_out
METLIN ID Not Available
PubChem Compound 65373 Link_out
PDB ID Not Available
ChEBI ID 65004 Link_out
References
Synthesis Reference Not Available
Material Safety Data Sheet (MSDS) Not Available
General References Not Available