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Human Metabolome Database Version 3.5

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Showing metabocard for Coniferin (HMDB13682)

Record Information
Version 3.5
Creation Date 2012-04-03 08:10:31 -0600
Update Date 2013-02-20 13:10:38 -0700
HMDB ID HMDB13682
Secondary Accession Numbers
  • HMDB36585
Metabolite Identification
Common Name Coniferin
Description Coniferin is found in asparagus. Coniferin is isolated from Scorzonera hispanica (scorzonera). Coniferin is a glucoside of coniferyl alcohol. This white crystalline solid is a metabolite in conifers, serving as an intermediate in cell wall lignification, as well as having other biological roles. (Wikipedia).
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
  1. 4-(3-Hydroxyprop-1-en-1-yl)-2-methoxyphenyl beta-D-glucopyranoside
  2. 4-(3-Hydroxyprop-1-en-1-yl)-2-methoxyphenyl beta-delta-glucopyranoside
  3. Abietin
  4. Coniferin
  5. Coniferoside
  6. Coniferyl alcohol beta-D-glucoside
  7. Coniferyl alcohol beta-delta-glucoside
  8. Coniferyl alcohol-4-O-beta-D-glucopyranoside
Chemical Formula C16H22O8
Average Molecular Weight 342.3411
Monoisotopic Molecular Weight 342.13146768
IUPAC Name (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenoxy}oxane-3,4,5-triol
Traditional IUPAC Name coniferin
CAS Registry Number 531-29-3
SMILES COC1=CC(\C=C\CO)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI Identifier InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1
InChI Key SFLMUHDGSQZDOW-FAOXUISGSA-N
Chemical Taxonomy
Kingdom Organic Compounds
Super Class Carbohydrates and Carbohydrate Conjugates
Class Glycosyl Compounds
Sub Class N/A
Other Descriptors
  • Aromatic Heteropolycyclic Compounds
  • Carbohydrates and Carbohydrate Conjugates
  • Hexoses
  • O-glycosyl Compounds
Substituents
  • 1,2 Diol
  • Acetal
  • Alkyl Aryl Ether
  • Allyl Alcohol
  • Anisole
  • Oxane
  • Phenylpropene
  • Primary Alcohol
  • Secondary Alcohol
  • Styrene
Direct Parent Glycosyl Compounds
Ontology
Status Expected and Not Quantified
Origin
  • Endogenous
  • Food
Biofunction
  • Nutrient
Application
  • Nutrient
Cellular locations
  • Cytoplasm
  • Extracellular
Physical Properties
State Solid
Experimental Properties
Property Value Reference
Melting Point 186 °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 4.74 g/L ALOGPS
LogP -0.36 ALOGPS
LogP -0.91 ChemAxon
LogS -1.86 ALOGPS
pKa (strongest acidic) 12.2 ChemAxon
pKa (strongest basic) -2.5 ChemAxon
Hydrogen Acceptor Count 8 ChemAxon
Hydrogen Donor Count 5 ChemAxon
Polar Surface Area 128.84 A2 ChemAxon
Rotatable Bond Count 6 ChemAxon
Refractivity 83.78 ChemAxon
Polarizability 34.61 ChemAxon
Formal Charge 0 ChemAxon
Physiological Charge 0 ChemAxon
Spectra
Not Available
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 FDB015497
KNApSAcK ID C00002727 Link_out
Chemspider ID 4444067 Link_out
KEGG Compound ID C00761 Link_out
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Coniferin Link_out
NuGOwiki Link HMDB13682 Link_out
Metagene Link HMDB13682 Link_out
METLIN ID Not Available
PubChem Compound 5280372 Link_out
PDB ID Not Available
ChEBI ID 16220 Link_out
References
Synthesis Reference Not Available
Material Safety Data Sheet (MSDS) Not Available
General References Not Available