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Record Information
Version2.0
Created at2022-09-09 00:09:33 UTC
Updated at2022-09-09 00:09:33 UTC
NP-MRD IDNP0276168
Secondary Accession NumbersNone
Natural Product Identification
Common Namemethyl (5z)-6-chloro-5-{[(4z,7s)-7-methoxy-n-methyltetradec-4-enamido]methyl}-3-oxohex-5-enoate
DescriptionMethyl (5Z)-6-chloro-5-{[(4Z,7S)-7-methoxy-N-methyltetradec-4-enamido]methyl}-3-oxohex-5-enoate belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom. methyl (5z)-6-chloro-5-{[(4z,7s)-7-methoxy-n-methyltetradec-4-enamido]methyl}-3-oxohex-5-enoate is found in Stylocheilus longicauda. Based on a literature review very few articles have been published on methyl (5Z)-6-chloro-5-{[(4Z,7S)-7-methoxy-N-methyltetradec-4-enamido]methyl}-3-oxohex-5-enoate.
Structure
Thumb
Synonyms
ValueSource
Methyl (5Z)-6-chloro-5-{[(4Z,7S)-7-methoxy-N-methyltetradec-4-enamido]methyl}-3-oxohex-5-enoic acidGenerator
Chemical FormulaC24H40ClNO5
Average Mass458.0400 Da
Monoisotopic Mass457.25950 Da
IUPAC Namemethyl (5Z)-6-chloro-5-{[(4Z,7S)-7-methoxy-N-methyltetradec-4-enamido]methyl}-3-oxohex-5-enoate
Traditional Namemethyl (5Z)-6-chloro-5-{[(4Z,7S)-7-methoxy-N-methyltetradec-4-enamido]methyl}-3-oxohex-5-enoate
CAS Registry NumberNot Available
SMILES
CCCCCCC[C@@H](C\C=C/CCC(=O)N(C)C\C(CC(=O)CC(=O)OC)=C/Cl)OC
InChI Identifier
InChI=1S/C24H40ClNO5/c1-5-6-7-8-10-13-22(30-3)14-11-9-12-15-23(28)26(2)19-20(18-25)16-21(27)17-24(29)31-4/h9,11,18,22H,5-8,10,12-17,19H2,1-4H3/b11-9-,20-18-/t22-/m0/s1
InChI KeyYLHIQMKJWXSOGP-FYFZTDRESA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Stylocheilus longicaudaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassKeto acids and derivatives
Sub ClassBeta-keto acids and derivatives
Direct ParentBeta-keto acids and derivatives
Alternative Parents
Substituents
  • Fatty acid methyl ester
  • Fatty acid ester
  • Beta-keto acid
  • Fatty acyl
  • 1,3-dicarbonyl compound
  • N-acyl-amine
  • Methyl ester
  • Tertiary carboxylic acid amide
  • Ketone
  • Carboxylic acid ester
  • Carboxamide group
  • Chloroalkene
  • Haloalkene
  • Vinyl halide
  • Vinyl chloride
  • Monocarboxylic acid or derivatives
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP4.69ChemAxon
pKa (Strongest Acidic)10.89ChemAxon
pKa (Strongest Basic)-0.73ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area72.91 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity126.21 m³·mol⁻¹ChemAxon
Polarizability51.44 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound162893510
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]