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Vitamin A2 aldehyde

Common Name

Vitamin A2 aldehyde Description

Vitamin A2 aldehyde is found in fishes. Vitamin A2 aldehyde is a constituent fish of liver oils.Vitamin A2 aldehyde belongs to the family of Retinoids. These are compounds that is related to vitamin A, especially retinol. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB35695 (Vitamin A2 aldehyde)

Synonyms

Value Source (all-e)-3,7-Dimethyl-9-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-2,4,6,8-nonatetraenalChEBI 3,4-DidehydroretinalChEBI 3-DehydroretinalChEBI 3-DehydroretinaldehydeChEBI all-trans-3,4-DehydroretinalChEBI DehydroretinalChEBI DehydroretinaldehydChEBI DehydroretinaldehydeChEBI Retinene 2ChEBI trans-3-DehydroretinalChEBI Vitamin a2 aldehydeChEBI all-trans-3-DehydroretinalHMDB all-trans-DehydroretinalHMDB alpha-RetineneHMDB DidehydroretinalHMDB Retinene2HMDB

Chemical Formlia

C20H26O Average Molecliar Weight

282.4198 Monoisotopic Molecliar Weight

282.198365454 IUPAC Name

(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenal Traditional Name

α-retinene CAS Registry Number

472-87-7 SMILES

CC(C=CC=C(/C)C=CC1=C(C)C=CCC1(C)C)=C/C=O

InChI Identifier

InChI=1S/C20H26O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-13,15H,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+

InChI Key

QHNVWXUULMZJKD-OVSJKPMPSA-N Chemical Taxonomy Description

This compound belongs to the class of organic compounds known as retinoids. These are oxygenated derivatives of 3,7-dimethyl-1-(2,6,6-trimethylcyclohex-1-enyl)nona-1,3,5,7-tetraene and derivatives thereof. Kingdom

Organic compounds Super Class

Lipids and lipid-like moleclies Class

Prenol lipids Sub Class

Retinoids Direct Parent

Retinoids Alternative Parents

  • Diterpenoids
  • Enals
  • Hydrocarbon derivatives
  • Aldehydes

    • Substituents

  • Retinoid skeleton
  • Diterpenoid
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic homomonocyclic compound

    • Molecliar Framework

    Aliphatic homomonocyclic compounds External Descriptors

  • retinals (CHEBI:28537 )
  • Retinoids (C05918 )
  • Retinoids (LMPR01090006 )

    • Ontology Status

    Expected but not Quantified Origin

  • Endogenous

  • Food

    • Biofunction

  • Cell signaling
  • Fuel and energy storage
  • Fuel or energy source
  • Membrane integrity/stability
  • Nutrient

    • Application

  • Nutrient
  • Stabilizers
  • Surfactants and Emlisifiers

    • Cellliar locations

  • Extracellliar
  • Membrane

    • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting Point77 – 78 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.0078 mg/mLALOGPS logP6.23ALOGPS logP4.49ChemAxon logS-4.6ALOGPS pKa (Strongest Basic)-4.1ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count1ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area17.07 Å2ChemAxon Rotatable Bond Count5ChemAxon Refractivity97.98 m3·mol-1ChemAxon Polarizability35.17 Å3ChemAxon Number of Rings1ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Spectrum Type Description Splash Key Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available

    Biological Properties Cellliar Locations

  • Extracellliar
  • Membrane

    • 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 External Links DrugBank ID

    Not Available DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB014413 KNApSAcK ID

    Not Available Chemspider ID

    4444397 KEGG Compound ID

    C05918 BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB35695 Metagene Link

    HMDB35695 METLIN ID

    Not Available PubChem Compound

    5280866 PDB ID

    Not Available ChEBI ID

    28537

    Product: SKF89977A (hydrochloride)

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

    PMID: 26656460