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cis-Geranylgeranylbixin

July 21, 2017
Common Name

cis-Geranylgeranylbixin Description

cis-Geranylgeranylbixin is a constituent of Bixa orellana (annatto) seeds.cis-Geranylgeranylbixin belongs to the family of Diterpenes. These are terpene compounds formed by four isoprene units. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB34388 (cis-Geranylgeranylbixin)

Synonyms

Not Available Chemical Formlia

C45H62O4 Average Molecliar Weight

666.9714 Monoisotopic Molecliar Weight

666.464810472 IUPAC Name

20-methyl 1-(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl (2Z,4Z,6E,8Z,10E,12E,14Z,16Z,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate Traditional Name

20-methyl 1-(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl (2Z,4Z,6E,8Z,10E,12E,14Z,16Z,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate CAS Registry Number

247030-34-8 SMILES

COC(=O)C=CC(C)=C/C=CC(C)=CC=CC=C(C)/C=C/C=C(/C)C=C/C(=O)OCC=C(/C)CCC=C(/C)CCC=C(/C)CCC=C(C)C

InChI Identifier

InChI=1S/C45H62O4/c1-36(2)18-13-21-39(5)24-14-25-40(6)26-17-29-43(9)34-35-49-45(47)33-31-42(8)28-16-23-38(4)20-12-11-19-37(3)22-15-27-41(7)30-32-44(46)48-10/h11-12,15-16,18-20,22-24,26-28,30-34H,13-14,17,21,25,29,35H2,1-10H3/b12-11+,22-15-,23-16+,32-30+,33-31-,37-19+,38-20-,39-24+,40-26+,41-27-,42-28-,43-34+

InChI Key

DFRROFUPJNRAIP-ZNJYWFSWSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. Kingdom

Chemical entities Super Class

Organic compounds Class

Lipids and lipid-like moleclies Sub Class

Prenol lipids Direct Parent

Acyclic diterpenoids Alternative Parents

  • Fatty alcohol esters
  • Fatty acid esters
  • Dicarboxylic acids and derivatives
  • Methyl esters
  • Enoate esters
  • Organic oxides
  • Hydrocarbon derivatives
  • Carbonyl compounds

    • Substituents

  • Acyclic diterpenoid
  • Fatty alcohol ester
  • Fatty acid ester
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Methyl ester
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Aliphatic acyclic compound

    • Molecliar Framework

    Aliphatic acyclic compounds External Descriptors

    Not Available 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 PointNot AvailableNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.000307 mg/mLALOGPS logP9.15ALOGPS logP12.25ChemAxon logS-6.3ALOGPS pKa (Strongest Basic)-6.5ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count2ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area52.6 Å2ChemAxon Rotatable Bond Count23ChemAxon Refractivity224.35 m3·mol-1ChemAxon Polarizability84.59 Å3ChemAxon Number of Rings0ChemAxon Bioavailability0ChemAxon 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

    FDB012773 KNApSAcK ID

    Not Available Chemspider ID

    Not Available KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB34388 Metagene Link

    HMDB34388 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Rifaximin

    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: 8752942

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