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Sebiferenic acid

Common Name

Sebiferenic acid Description

Sebiferenic acid is found in fats and oils. Sebiferenic acid is a constituent of Sapium sebiferum (Chinese tallowtree).Sebiferenic acid belongs to the family of Oleanane Triterpenes. These are triterpenes whose structure is based on the oleanane skeleton, an 4,4,6a,8a,11,11,14b-heptamethyl-hexadecahydropicene derivative. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB35748 (Sebiferenic acid)

Synonyms

Value Source 2a-Hydroxyaleuritolic acidHMDB 2a-Hydroxymaprounic acidHMDB

Chemical Formlia

C30H48O4 Average Molecliar Weight

472.6997 Monoisotopic Molecliar Weight

472.355260024 IUPAC Name

10,11-dihydroxy-2,2,6b,9,9,12a,14a-heptamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicene-4a-carboxylic acid Traditional Name

10,11-dihydroxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,7,8,8a,10,11,12,12b,13,14,14b-tetradecahydropicene-4a-carboxylic acid CAS Registry Number

94390-09-7 SMILES

CC1(C)CCC2(CC=C3C4(C)CCC5C(C)(C)C(O)C(O)CC5(C)C4CCC3(C)C2C1)C(O)=O

InChI Identifier

InChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)13-10-20-27(5)11-8-19-26(3,4)23(32)18(31)16-29(19,7)21(27)9-12-28(20,6)22(30)17-25/h10,18-19,21-23,31-32H,8-9,11-17H2,1-7H3,(H,33,34)

InChI Key

JMJVYEINATYJHM-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as scalarane sesterterpenoids. These are sesterterpenoids with a structure based on the scalarane backbone. Scalarane is a tetracyclic compound, which is similar the homoandrostane with five methyl groups at the 4-, 4-, 8-, 17-, 17a-positions. Kingdom

Chemical entities Super Class

Organic compounds Class

Lipids and lipid-like moleclies Sub Class

Prenol lipids Direct Parent

Scalarane sesterterpenoids Alternative Parents

  • Secondary alcohols
  • Cyclic alcohols and derivatives
  • 1,2-diols
  • Monocarboxylic acids and derivatives
  • Carboxylic acids
  • Organic oxides
  • Hydrocarbon derivatives
  • Carbonyl compounds

    • Substituents

  • Scalarane sesterterpenoid
  • Cyclic alcohol
  • Secondary alcohol
  • 1,2-diol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • 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 Point325 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.004 mg/mLALOGPS logP5.88ALOGPS logP5.52ChemAxon logS-5.1ALOGPS pKa (Strongest Acidic)4.74ChemAxon pKa (Strongest Basic)-3.2ChemAxon Physiological Charge-1ChemAxon Hydrogen Acceptor Count4ChemAxon Hydrogen Donor Count3ChemAxon Polar Surface Area77.76 Å2ChemAxon Rotatable Bond Count1ChemAxon Refractivity134.99 m3·mol-1ChemAxon Polarizability55.95 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, Positivesplash10-0ab9-0000900000-d3966df9b42d9f17e2f1View in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, Positivesplash10-0a4i-0100900000-bcf0d409c210ccfc274dView in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, Positivesplash10-0a4i-3466900000-e227dce04a3054befd89View in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, Negativesplash10-00di-0000900000-6ed93980da7f98eb7a16View in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, Negativesplash10-05di-0000900000-57ecdbc0a40e25cb0358View in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, Negativesplash10-0bt9-0000900000-acfd71c6de5fd68a5116View in MoNA

    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

    FDB014478 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

    HMDB35748 Metagene Link

    HMDB35748 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: RR7

    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: 143965