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Corosin

Common Name

Corosin Description

Corosin is found in green vegetables. Corosin is a constituent of Corchorus olitorius (Jews mallow).Corosin belongs to the family of Ursane Triterpenes. These are triterpenes whose structure is based on the pentacyclic ursane skeleton,. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB35699 (Corosin)

Synonyms

Value Source CapsliaroneHMDB Trachelosperogenin aHMDB Vismiaefolic acidHMDB

Chemical Formlia

C30H46O7 Average Molecliar Weight

518.682 Monoisotopic Molecliar Weight

518.324353826 IUPAC Name

2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid Traditional Name

2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid CAS Registry Number

53527-49-4 SMILES

CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C5CCC34C)C(O)=O)C2C1(C)O)C(O)=O

InChI Identifier

InChI=1S/C30H46O7/c1-16-9-12-30(24(35)36)14-13-26(3)17(21(30)29(16,6)37)7-8-19-25(2)15-18(31)22(32)28(5,23(33)34)20(25)10-11-27(19,26)4/h7,16,18-22,31-32,37H,8-15H2,1-6H3,(H,33,34)(H,35,36)

InChI Key

FYGSMJAMPMZYFS-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of organic compounds known as taraxastane, ursane, and bauerane triterpenoids. These are triterpenoids with a structure based on either the taraxastane, ursane, or bauerane skeleton. These are obtained by methyl migration in ring E of the oleanane backbone. Kingdom

Organic compounds Super Class

Lipids and lipid-like moleclies Class

Prenol lipids Sub Class

Triterpenoids Direct Parent

Taraxastane, ursane, and bauerane triterpenoids Alternative Parents

  • 12-hydroxysteroids
  • Beta hydroxy acids and derivatives
  • Dicarboxylic acids and derivatives
  • Tertiary alcohols
  • Secondary alcohols
  • Cyclic alcohols and derivatives
  • 1,2-diols
  • Carboxylic acids
  • Hydrocarbon derivatives
  • Carbonyl compounds

    • Substituents

  • Ursane triterpenoid
  • Hydroxysteroid
  • 15-hydroxysteroid
  • 12-hydroxysteroid
  • Steroid
  • Beta-hydroxy acid
  • Hydroxy acid
  • Dicarboxylic acid or derivatives
  • Tertiary alcohol
  • Cyclic alcohol
  • Secondary alcohol
  • Polyol
  • 1,2-diol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic homopolycyclic compound

    • Molecliar Framework

    Aliphatic homopolycyclic 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 Point300 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.019 mg/mLALOGPS logP2.98ALOGPS logP3.46ChemAxon logS-4.4ALOGPS pKa (Strongest Acidic)4.25ChemAxon pKa (Strongest Basic)-3ChemAxon Physiological Charge-2ChemAxon Hydrogen Acceptor Count7ChemAxon Hydrogen Donor Count5ChemAxon Polar Surface Area135.29 Å2ChemAxon Rotatable Bond Count2ChemAxon Refractivity138.38 m3·mol-1ChemAxon Polarizability57.31 Å3ChemAxon Number of Rings5ChemAxon 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

    FDB014418 KNApSAcK ID

    Not Available Chemspider ID

    252579 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB35699 Metagene Link

    HMDB35699 METLIN ID

    Not Available PubChem Compound

    286498 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Pemafibrate (racemate)

    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: 10693954