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COCONUT Compound

METHYL STEARATE

CNP0105908.0 · C19H38O2 · View on COCONUT ↗

2D Structure

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Identifiers

NameMETHYL STEARATE
IUPAC Namemethyl octadecanoate
COCONUT IDCNP0105908.0
CAS112-61-8
InChIKeyHPEUJPJOZXNMSJ-UHFFFAOYSA-N
InChIInChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3
SMILESCCCCCCCCCCCCCCCCCC(=O)OC

Properties

Molecular FormulaC19H38O2
Molecular Weight298.51
Exact Mass298.28718
Log P (ALogP)6.42
TPSA26.30
H-Bond Donors / Acceptors0 / 2
Rotatable Bonds16
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.24
NP-likeness0.23

Classification

NP PathwayFatty acids
NP SuperclassFatty esters
NP ClassWax monoesters
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassFatty Acyls
Chemical SubclassFatty acid esters

Reported in GR-MAPs Plants

Andrographis paniculata as “Andrographis paniculata” in COCONUT
Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Artemisia annua as “Artemisia Annua; Artemisia annua L.cultivar Jwarharti” in COCONUT
Azadirachta indica as “Azadirachta indica” in COCONUT
Cassia angustifolia as “Senna alexandrina” in COCONUT

References (53)

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  29. 10.1016/j.jchromb.2013.08.025
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  32. 10.1021/NP0580210
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  39. 10.1080/10412905.1991.9697932
  40. 10.1080/1478641042000301711

Showing 40 of 53. See all references on COCONUT.

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.