9-octadecanoic acid ethyl ester






Names

    • ethyl octadec-9-enoate
    • EINECS 228-082-5
    • LS-14830
    • AKOS015901517
    • 9-Octadecenoic acid, ethyl ester
    • ethyl (E)-octadec-9-enoate
    • NS00012446
    • J-002605
    • SCHEMBL874561
    • trans-9-Octadecenoic acid ethyl ester
    • 9-octadecanoic acid ethyl ester
    • EN300-21687478
    • Elaidic acid ethyl ester, liquid
    • ethyl (9E)-octadec-9-enoate
    • 9-Octadecenoic acid, ethyl ester, (E)-
    • Ethyl (9E)-9-octadecenoate
    • SCHEMBL2798
    • Elaidic acid ethyl ester
    • Ethyl elaidate
    • QSPL 075
    • 6114-18-7
    • DTXSID00110052
    • Q63409543
    • ETHYL-9-OCTADECENOATE
    • (E)-ethyl octadec-9-enoate
    • D91817
    • Ethyl 9-octadecenoate
    • starbld0002556
    • 6512-99-8
    • Ethyl (9Z)-9-octadecenoate
    • (E)-9-Octadeccenoic acid ethy ester
    • (9E)-9-Octadecenoic Acid Ethyl Ester
    • LMFA07010880
    • FEMA 2450
    • (E)-9-Octadecenoic acid ethyl ester
    • 9-Octadecenoic acid, ethyl ester, (E)- (ZCI); Elaidic acid, ethyl ester (6CI, 7CI, 8CI); (E)-9-Octadecenoic acid ethyl ester; Ethyl E-octadec-9-enoate; Ethyl elaidate; Ethyl trans-9-octadecenoate
    • CHEBI:180949
    • delta 9 trans-Octadecenoic acid ethyl ester

Attributes

  • Canonical SMILES

    CCCCCCCC/C=C/CCCCCCCC(=O)OCC

  • InChI

    InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h11-12H,3-10,13-19H2,1-2H3/b12-11+

  • Molecule Class: Minor compounds
  • TPSA: 26.3
  • #RotBonds: 16
  • MW: 310.522
  • HBD: 0
  • HBA: 2
  • logP: 6.587000000000008
  • Chemical Formula: C20H38O2


Species

    Species Place of Collection NCBI Taxonomy Voucher Specimen
    T. catharinensis Brazil 403124 UEC117862

External Databases


References

  • Chromatographic analysis and antioxidant capacity of Tabernaemontana catharinensis. Nat Prod Commun, 2014 (PMID 24660464).

Compound-Protein Relationships


Compound Activities

    • Antioxidant

Predicted NMR Spectral Data


Predicted MS Fragmentation Pattern

    N.B.: It is recommended to zoom in on a specific area of an MS plot before hovering on a peak.

Predicted ADMET Properties

    Property Model Name Predicted Value
    Absorption Caco-2 (logPaap) -4.91
    Human Oral Bioavailability 20% Non-Bioavailable
    Human Intestinal Absorption Absorbed
    Madin-Darby Canine Kidney -3.7
    Human Oral Bioavailability 50% Non-Bioavailable
    P-Glycoprotein Inhibitor Non-Inhibitor
    P-Glycoprotein Substrate Non-Substrate
    Skin Permeability -3.32
    Distribution Blood-Brain Barrier (Central Nervous System) -1.71
    Blood-Brain Barrier Penetrable
    Fraction Unbound (Human) 1.46
    Plasma Protein Binding 36.64
    Steady State Volume of Distribution 2.57
    Metabolism Breast Cancer Resistance Protein Non-Inhibitor
    CYP 1A2 Inhibitor Inhibitor
    CYP 1A2 substrate Non-Substrate
    CYP 2C19 Inhibitor Non-Inhibitor
    CYP 2C19 substrate Non-Substrate
    CYP 2C9 Inhibitor Non-Inhibitor
    CYP 2C9 Substrate Non-Substrate
    CYP 2D6 Inhibitor Non-Inhibitor
    CYP 2D6 Substrate Non-Substrate
    CYP 3A4 Inhibitor Non-Inhibitor
    CYP 3A4 Substrate Non-Substrate
    OATP1B1 Non-Inhibitor
    OATP1B3 Non-Inhibitor
    Excretion Clearance 4.69
    Organic Cation Transporter 2 Non-Inhibitor
    Half-Life of Drug Half-Life >= 3hs
    Toxicity AMES Mutagenesis Safe
    Avian Safe
    Bee Safe
    Bioconcentration Factor 2.04
    Biodegradation Toxic
    Carcinogenesis Safe
    Crustacean Toxic
    Liver Injury I Safe
    Eye Corrosion Toxic
    Eye irritation Toxic
    Maximum Tolerated Dose 2.19
    Liver Injury II Safe
    hERG Blockers Toxic
    Daphnia Maga 5.38
    Micronucleos Safe
    NR-AhR Safe
    NR-AR Safe
    NR-AR-LBD Safe
    NR-Aromatase Safe
    NR-ER Safe
    NR-ER-LBD Safe
    NR-GR Safe
    NR-PPAR-gamma Safe
    NR-TR Safe
    T. Pyriformis 5.81
    Rat (Acute) 1.67
    Rat (Chronic Oral) 2.31
    Fathead Minnow 4.49
    Respiratory Disease Safe
    Skin Sensitisation Toxic
    SR-ATAD5 Safe
    SR-ARE Safe
    SR-HSE Safe
    SR-MMP Safe
    SR-p53 Safe
    General Properties Boiling Point 351.7
    Hydration Free Energy -0.98
    Log(D) at pH=7.4 5.28
    Log(P) 7.99
    Log S -5.97
    Log(Vapor Pressure) -5.03
    Melting Point 0.87
    pKa Acid 11.1
    pKa Basic 6.22