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Human Metabolome Database Version 3.5

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Showing metabocard for Sinapyl alcohol (HMDB13070)

Record Information
Version 3.5
Creation Date 2009-07-24 18:12:42 -0600
Update Date 2013-02-08 17:29:45 -0700
HMDB ID HMDB13070
Secondary Accession Numbers None
Metabolite Identification
Common Name Sinapyl alcohol
Description Sinapyl alcohol is an organic compound derived from cinnamic acid. This phytochemical is one of the monolignols. It is biosynthetized via the phenylpropanoid biochemical pathway, its immediate precursor being sinapaldehyde. Sinapyl alcohol is a precursor to lignin or lignans. It is also a biosynthetic precursor to various stilbenes and coumarins.[From Wiki].
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
  1. (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-Propen-1-ol
  2. 4-(3-Hydroxy-1-propenyl)-2,6-dimethoxy-Phenol
  3. 4-(3-Hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenol
  4. 4-Hydroxy-3,5-dimethoxycinnamyl alcohol
  5. Sinapic alcohol
  6. Sinapoyl alcohol
  7. Sinapyl alcohol(e)
  8. Sinapyl-alcohol
Chemical Formula C11H14O4
Average Molecular Weight 210.2265
Monoisotopic Molecular Weight 210.089208936
IUPAC Name 4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenol
Traditional IUPAC Name sinapyl alcohol
CAS Registry Number 537-33-7
SMILES COC1=CC(\C=C\CO)=CC(OC)=C1O
InChI Identifier InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+
InChI Key LZFOPEXOUVTGJS-ONEGZZNKSA-N
Chemical Taxonomy
Kingdom Organic Compounds
Super Class Aromatic Homomonocyclic Compounds
Class Phenols and Derivatives
Sub Class Methoxyphenols and Derivatives
Other Descriptors
  • Aromatic Homomonocyclic Compounds
  • Phenylpropenes
  • Pyrogallols and Derivatives
  • a small molecule(Cyc)
  • primary alcohol(ChEBI)
Substituents
  • Alkyl Aryl Ether
  • Allyl Alcohol
  • Anisole
  • Primary Alcohol
  • Styrene
Direct Parent Methoxyphenols and Derivatives
Ontology
Status Expected and Not Quantified
Origin
  • Endogenous
Biofunction Not Available
Application Not Available
Cellular locations Not Available
Physical Properties
State Solid
Experimental Properties
Property Value Reference
Melting Point 61 - 65 °C 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 1.15 g/L ALOGPS
LogP 1.36 ALOGPS
LogP 1.2 ChemAxon
LogS -2.26 ALOGPS
pKa (strongest acidic) 9.4 ChemAxon
pKa (strongest basic) -2.5 ChemAxon
Hydrogen Acceptor Count 4 ChemAxon
Hydrogen Donor Count 2 ChemAxon
Polar Surface Area 58.92 A2 ChemAxon
Rotatable Bond Count 4 ChemAxon
Refractivity 58.1 ChemAxon
Polarizability 22.26 ChemAxon
Formal Charge 0 ChemAxon
Physiological Charge 0 ChemAxon
Spectra
MS/MS Spectrum GC-MS
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 FDB029281
KNApSAcK ID Not Available
Chemspider ID 4444145 Link_out
KEGG Compound ID C02325 Link_out
BioCyc ID SINAPYL-ALCOHOL Link_out
BiGG ID Not Available
Wikipedia Link Sinapyl_alcohol Link_out
NuGOwiki Link HMDB13070 Link_out
Metagene Link HMDB13070 Link_out
METLIN ID Not Available
PubChem Compound 5280507 Link_out
PDB ID Not Available
ChEBI ID 64557 Link_out
References
Synthesis Reference Not Available
Material Safety Data Sheet (MSDS) Not Available
General References Not Available