Hexadecanoic acid methyl ester






Names

    • Hexadecanoate methyl ester
    • HY-N1482
    • Methyl palmitate, United States Pharmacopeia (USP) Reference Standard
    • EINECS 203-966-3
    • a methylhexadecanoic acid
    • Hexadecanoic acid methyl ester (FAME MIX)
    • D70331
    • METHYL PALMITATE [USP-RS]
    • SCHEMBL37365
    • S0311
    • NCGC00260315-01
    • SR-01000946783-1
    • s9383
    • Palmitic acid methyl ester
    • Methyl palmitate, >=97%
    • SR-01000946783
    • C16 FAME
    • Q16676086
    • NS00006070
    • Uniphat A60
    • CHEBI:69187
    • Palmitic acid, methyl ester
    • 844D5088-5CCF-4B2D-A678-EA5A7E8CB149
    • Methyl palmitate (Standard)
    • Methyl palmitate, analytical standard
    • CCG-267168
    • AKOS005715213
    • DUB PM COS
    • 1ST1814
    • CAS-112-39-0
    • Methyl palmitate, >=99% (capillary GC)
    • DPY8VCM98I
    • STL146153
    • EC 203-966-3
    • Methyl palmitic acid
    • CHEMBL335125
    • NSC 4197
    • METHYL PALMITATE [HSDB]
    • EN300-18532402
    • Tox21_202768
    • HSDB 5570
    • palmitic methyl ester
    • DTXCID909149
    • CS-D1457
    • AI3-03509
    • HY-N1482R
    • METHYL PALMITATE (USP-RS)
    • Metholene 2216
    • 112-39-0
    • BBL010507
    • J-002763
    • Hexadecanoic acid methyl ester
    • n-Hexadecanoic acid methyl ester
    • METHYL PALMITATE
    • formyl hexadecanoate
    • NSC4197
    • methylpalmitate
    • WE(1:0/16:0)
    • hexadecanoic acid-methyl ester
    • methyl hexadecanoic acid
    • UNII-DPY8VCM98I
    • Methyl hexadecanoate
    • Hexadecanoic acid, methyl ester
    • NSC-4197
    • AEC METHYL PALMITATE
    • Methyl n-hexadecanoate
    • Radia 7120
    • HMS3650G09
    • DB-041084
    • C16995
    • P0006
    • Emery 2216
    • LMFA07010470
    • DTXSID4029149
    • MFCD00008994
    • Methyl hexadecanoate; Hexadecanoic acid methyl ester

Attributes

  • Canonical SMILES

    COC(CCCCCCCCCCCCCCC)=O

  • InChI

    InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3

  • Molecule Class: Minor compounds
  • TPSA: 26.3
  • #RotBonds: 14
  • MW: 270.45699999999994
  • HBD: 0
  • HBA: 2
  • logP: 5.640700000000006
  • Chemical Formula: C17H34O2


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) -4.84
    Human Oral Bioavailability 20% Non-Bioavailable
    Human Intestinal Absorption Absorbed
    Madin-Darby Canine Kidney -3.57
    Human Oral Bioavailability 50% Non-Bioavailable
    P-Glycoprotein Inhibitor Non-Inhibitor
    P-Glycoprotein Substrate Non-Substrate
    Skin Permeability -3.2
    Distribution Blood-Brain Barrier (Central Nervous System) -1.9
    Blood-Brain Barrier Penetrable
    Fraction Unbound (Human) 1.47
    Plasma Protein Binding 28.31
    Steady State Volume of Distribution 1.79
    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 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 6.45
    Organic Cation Transporter 2 Non-Inhibitor
    Half-Life of Drug Half-Life >= 3hs
    Toxicity AMES Mutagenesis Safe
    Avian Safe
    Bee Safe
    Bioconcentration Factor 1.89
    Biodegradation Toxic
    Carcinogenesis Safe
    Crustacean Toxic
    Liver Injury I Safe
    Eye Corrosion Toxic
    Eye irritation Toxic
    Maximum Tolerated Dose 2.32
    Liver Injury II Safe
    hERG Blockers Toxic
    Daphnia Maga 4.77
    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 6.51
    Rat (Acute) 1.51
    Rat (Chronic Oral) 2.35
    Fathead Minnow 3.99
    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 319.23
    Hydration Free Energy -0.86
    Log(D) at pH=7.4 5.37
    Log(P) 7.27
    Log S -6.37
    Log(Vapor Pressure) -4.07
    Melting Point 29.63
    pKa Acid 11.26
    pKa Basic 5.53