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Ambolic acid

Common Name

Ambolic acid Description

Ambolic acid is found in fruits. Ambolic acid is a constituent of Mangifera indica (mango).Ambolic acid belongs to the family of Triterpenes. These are terpene moleclies containing 8 isoprene units. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB35713 (Ambolic acid)

Synonyms

Value Source 3b-Hydroxy-24-methylene-25R-cycloartan-26-Oic acidHMDB

Chemical Formlia

C31H50O3 Average Molecliar Weight

470.7269 Monoisotopic Molecliar Weight

470.375995466 IUPAC Name

6-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-2-methyl-3-methylideneheptanoic acid Traditional Name

6-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-2-methyl-3-methylideneheptanoic acid CAS Registry Number

13878-93-8 SMILES

CC(CCC(=C)C(C)C(O)=O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C

InChI Identifier

InChI=1S/C31H50O3/c1-19(21(3)26(33)34)8-9-20(2)22-12-14-29(7)24-11-10-23-27(4,5)25(32)13-15-30(23)18-31(24,30)17-16-28(22,29)6/h20-25,32H,1,8-18H2,2-7H3,(H,33,34)

InChI Key

FCQSIIVNJCMJLB-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. Kingdom

Chemical entities Super Class

Organic compounds Class

Lipids and lipid-like moleclies Sub Class

Steroids and steroid derivatives Direct Parent

Cycloartanols and derivatives Alternative Parents

  • Triterpenoids
  • Monohydroxy bile acids, alcohols and derivatives
  • Steroid acids
  • 3-hydroxysteroids
  • Medium-chain fatty acids
  • Hydroxy fatty acids
  • Unsaturated fatty acids
  • Secondary alcohols
  • Cyclic alcohols and derivatives
  • Monocarboxylic acids and derivatives
  • Carboxylic acids
  • Organic oxides
  • Hydrocarbon derivatives
  • Carbonyl compounds

    • Substituents

  • Cycloartanol-skeleton
  • 9b,19-cyclo-lanostane-skeleton
  • Cycloartane-skeleton
  • Triterpenoid
  • Hydroxy bile acid, alcohol, or derivatives
  • Monohydroxy bile acid, alcohol, or derivatives
  • Bile acid, alcohol, or derivatives
  • Steroid acid
  • 3-hydroxysteroid
  • Hydroxysteroid
  • Medium-chain fatty acid
  • Hydroxy fatty acid
  • Fatty acyl
  • Fatty acid
  • Unsaturated fatty acid
  • Cyclic alcohol
  • Secondary alcohol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organooxygen compound
  • 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

    • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting Point168 – 170 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.00021 mg/mLALOGPS logP5.74ALOGPS logP6.83ChemAxon logS-6.3ALOGPS pKa (Strongest Acidic)4.63ChemAxon pKa (Strongest Basic)-0.84ChemAxon Physiological Charge-1ChemAxon Hydrogen Acceptor Count3ChemAxon Hydrogen Donor Count2ChemAxon Polar Surface Area57.53 Å2ChemAxon Rotatable Bond Count6ChemAxon Refractivity137.2 m3·mol-1ChemAxon Polarizability57.44 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, Positivesplash10-0uk9-0001900000-db2a81268079dcc6aeb8View in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, Positivesplash10-0571-1009600000-1922b3c673202a4f479cView in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, Positivesplash10-0ky0-3019300000-168467112f0e621338d3View in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, Negativesplash10-014i-0000900000-748086dbcf0d4b1f2e5fView in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, Negativesplash10-0kxr-0000900000-22f7e0bce3d01a813f06View in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, Negativesplash10-0a4i-7007900000-c52f6775060924284d57View in MoNA

    Biological Properties Cellliar Locations

  • Extracellliar

    • 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

    FDB014435 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

    HMDB35713 Metagene Link

    HMDB35713 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Isoimperatorin

    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: 20150427