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Showing NP-Card for Ethyl stearate (NP0000847)

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Record Information
Version1.0
Created at2012-09-11 18:57:04 UTC
Updated at2024-05-14 23:08:31 UTC
NP-MRD IDNP0000847
Secondary Accession NumbersNone
Natural Product Identification
Common NameEthyl stearate
DescriptionEthyl stearate, also known as fema 3490, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Ethyl stearate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0000847 (Ethyl stearate)

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3D MOL for NP0000847 (Ethyl stearate)

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3D SDF for NP0000847 (Ethyl stearate)

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3D-SDF for NP0000847 (Ethyl stearate)

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PDB for NP0000847 (Ethyl stearate)

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3D PDB for NP0000847 (Ethyl stearate)

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SMILES for NP0000847 (Ethyl stearate)

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INCHI for NP0000847 (Ethyl stearate)

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View in JSmol
Synonyms
ValueSource
Stearic acid ethyl esterChEBI
Stearate ethyl esterGenerator
Ethyl stearic acidGenerator
Ethyl octadecanoateHMDB
Ethyl octadecanoic acidHMDB
Dicyclohexylammonium sulfateHMDB
Dicyclohexylammonium sulphateHMDB
Ethyl N-octadecanoateHMDB
Ethyl ocatadecanoateHMDB
Ethyl octadecanoate (ethyl stearate)HMDB
EthyloctadecanoateHMDB
FEMA 3490HMDB
Octadecanoic acid, ethyl esterHMDB
Stearic acid, ethyl esterHMDB
Octadecanoic acid ethyl esterHMDB
Chemical FormulaC20H40O2
Average Mass312.5304 Da
Monoisotopic Mass312.30283 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry Number111-61-5
SMILESNot Available
InChI Identifier
InChI=1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h3-19H2,1-2H3
InChI KeyMVLVMROFTAUDAG-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2023-10-09View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2023-10-09View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2023-10-09View Spectrum
1D NMR[13C, ] NMR Spectrum (2D, 201 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2023-10-09View Spectrum
1D NMR[1H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2023-10-09View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600, CD3OD, simulated)bgnzk@missouri.eduSumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-05-14View Spectrum
Species
Species of Origin
Species NameSourceReference
Coriandrum sativum L.FooDB
Euphorbia hirta
Mandragora autumnalis
Mitracarpus hirtus
Nelumbo lutea
Origanum majoranaFooDB
Valeriana officinalis
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point33.4 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted PropertiesNot Available
HMDB IDHMDB0034156
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012441
KNApSAcK IDNot Available
Chemspider ID7830
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8122
PDB IDNot Available
ChEBI ID84936
Good Scents IDNot Available
References
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Altaf R, Asmawi MZ, Dewa A, Sadikun A, Umar MI: Phytochemistry and medicinal properties of Phaleria macrocarpa (Scheff.) Boerl. extracts. Pharmacogn Rev. 2013 Jan;7(13):73-80. doi: 10.4103/0973-7847.112853. [PubMed:23922460 ]
  6. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  7. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.