Np mrd loader

Record Information
Version2.0
Created at2021-06-19 17:35:37 UTC
Updated at2021-06-29 23:50:28 UTC
NP-MRD IDNP0025476
Secondary Accession NumbersNone
Natural Product Identification
Common Namemethyl ester of peroxyacarnoic acid C
Provided ByJEOL DatabaseJEOL Logo
Description methyl ester of peroxyacarnoic acid C is found in Acarnus bicladotylota. methyl ester of peroxyacarnoic acid C was first documented in 2001 (Fontana, A., et al.). Based on a literature review very few articles have been published on [6alpha-Methoxy-6-(15-oxohexadecane-6-ene-4-ynyl)-1,2-dioxane-3alpha-yl]acetic acid methyl ester.
Structure
Thumb
Synonyms
ValueSource
[6a-Methoxy-6-(15-oxohexadecane-6-ene-4-ynyl)-1,2-dioxane-3a-yl]acetate methyl esterGenerator
[6a-Methoxy-6-(15-oxohexadecane-6-ene-4-ynyl)-1,2-dioxane-3a-yl]acetic acid methyl esterGenerator
[6alpha-Methoxy-6-(15-oxohexadecane-6-ene-4-ynyl)-1,2-dioxane-3alpha-yl]acetate methyl esterGenerator
[6Α-methoxy-6-(15-oxohexadecane-6-ene-4-ynyl)-1,2-dioxane-3α-yl]acetate methyl esterGenerator
[6Α-methoxy-6-(15-oxohexadecane-6-ene-4-ynyl)-1,2-dioxane-3α-yl]acetic acid methyl esterGenerator
Chemical FormulaC24H38O6
Average Mass422.5620 Da
Monoisotopic Mass422.26684 Da
IUPAC Namemethyl 2-[(3S,6R)-6-methoxy-6-[(6E)-15-oxohexadec-6-en-4-yn-1-yl]-1,2-dioxan-3-yl]acetate
Traditional Namemethyl [(3S,6R)-6-methoxy-6-[(6E)-15-oxohexadec-6-en-4-yn-1-yl]-1,2-dioxan-3-yl]acetate
CAS Registry NumberNot Available
SMILES
[H]\C(C#CC([H])([H])C([H])([H])C([H])([H])[C@@]1(OC([H])([H])[H])OO[C@]([H])(C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])C1([H])[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)C([H])([H])[H]
InChI Identifier
InChI=1S/C24H38O6/c1-21(25)16-14-12-10-8-6-4-5-7-9-11-13-15-18-24(28-3)19-17-22(29-30-24)20-23(26)27-2/h5,7,22H,4,6,8,10,12-20H2,1-3H3/b7-5+/t22-,24+/m0/s1
InChI KeyMVVBVWGLTALOPD-NLIXDXLRSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Acarnus bicladotylotaJEOL database
    • Fontana, A., et al, J. Nat. prod. 64, 131 (2001)
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,2-dioxanes. These are organic compounds containing 1,2-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 2.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDioxanes
Sub Class1,2-dioxanes
Direct Parent1,2-dioxanes
Alternative Parents
Substituents
  • Ortho-dioxane
  • Methyl ester
  • Dialkyl peroxide
  • Ketone
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.6ALOGPS
logP5.58ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)19.64ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area71.06 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity117.75 m³·mol⁻¹ChemAxon
Polarizability47.94 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8868876
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10693531
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Fontana, A., et al. (2001). Fontana, A., et al, J. Nat. prod. 64, 131 (2001). J. Nat. Prod..