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Record Information
Version2.0
Created at2022-09-07 09:49:00 UTC
Updated at2022-09-07 09:49:00 UTC
NP-MRD IDNP0247830
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1e,3z,4s,6e)-1-(acetyloxy)-3-[(acetyloxy)methylidene]-4,7,11-trimethyldodeca-1,6-dien-8-yn-4-yl acetate
Description(1E,4S,6E)-3-[(Z)-Acetoxymethylene]-4,7,11-trimethyl-1,6-dodecadiene-8-yne-1,4-diol diacetate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (1e,3z,4s,6e)-1-(acetyloxy)-3-[(acetyloxy)methylidene]-4,7,11-trimethyldodeca-1,6-dien-8-yn-4-yl acetate is found in Caulerpa trifaria. Based on a literature review very few articles have been published on (1E,4S,6E)-3-[(Z)-Acetoxymethylene]-4,7,11-trimethyl-1,6-dodecadiene-8-yne-1,4-diol diacetate.
Structure
Thumb
Synonyms
ValueSource
(1E,4S,6E)-3-[(Z)-Acetoxymethylene]-4,7,11-trimethyl-1,6-dodecadiene-8-yne-1,4-diol diacetic acidGenerator
Chemical FormulaC22H30O6
Average Mass390.4760 Da
Monoisotopic Mass390.20424 Da
IUPAC Name(1E,3Z,4S,6E)-1-(acetyloxy)-3-[(acetyloxy)methylidene]-4,7,11-trimethyldodeca-1,6-dien-8-yn-4-yl acetate
Traditional Name(1E,3Z,4S,6E)-1-(acetyloxy)-3-[(acetyloxy)methylidene]-4,7,11-trimethyldodeca-1,6-dien-8-yn-4-yl acetate
CAS Registry NumberNot Available
SMILES
CC(C)CC#C\C(C)=C\C[C@](C)(OC(C)=O)\C(=C/OC(C)=O)\C=C\OC(C)=O
InChI Identifier
InChI=1S/C22H30O6/c1-16(2)9-8-10-17(3)11-13-22(7,28-20(6)25)21(15-27-19(5)24)12-14-26-18(4)23/h11-12,14-16H,9,13H2,1-7H3/b14-12+,17-11+,21-15-/t22-/m0/s1
InChI KeyMHQRAJZYDRZVOC-VNLOFHKPSA-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
Caulerpa trifariaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative Parents
Substituents
  • Sesquiterpenoid
  • Fatty alcohol ester
  • Tricarboxylic acid or derivatives
  • Enol ester
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen 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
logP3.32ChemAxon
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity108.26 m³·mol⁻¹ChemAxon
Polarizability43.05 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101023989
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]