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Record Information
Version2.0
Created at2022-09-10 00:05:29 UTC
Updated at2022-09-10 00:05:30 UTC
NP-MRD IDNP0292522
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3r,4as,8r,9ar,9br)-8-hydroxy-2-methyl-3-[(1e)-non-1-en-1-yl]-3h,4ah,7h,8h,9h,9ah,9bh-cyclopenta[f]chromen-5-one
Description2-Methyl-3beta-[(E)-1-nonenyl]-8alpha-hydroxy-3,7,8,9,9abeta,9balpha-hexahydrocyclopenta[f][1]benzopyran-5(4abetaH)-one belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. (3r,4as,8r,9ar,9br)-8-hydroxy-2-methyl-3-[(1e)-non-1-en-1-yl]-3h,4ah,7h,8h,9h,9ah,9bh-cyclopenta[f]chromen-5-one is found in Ulva intestinalis. Based on a literature review very few articles have been published on 2-Methyl-3beta-[(E)-1-nonenyl]-8alpha-hydroxy-3,7,8,9,9abeta,9balpha-hexahydrocyclopenta[f][1]benzopyran-5(4abetaH)-one.
Structure
Thumb
Synonyms
ValueSource
2-Methyl-3b-[(e)-1-nonenyl]-8a-hydroxy-3,7,8,9,9abeta,9balpha-hexahydrocyclopenta[F][1]benzopyran-5(4abetah)-oneGenerator
2-Methyl-3β-[(e)-1-nonenyl]-8α-hydroxy-3,7,8,9,9abeta,9balpha-hexahydrocyclopenta[F][1]benzopyran-5(4abetah)-oneGenerator
Chemical FormulaC22H32O3
Average Mass344.4950 Da
Monoisotopic Mass344.23514 Da
IUPAC Name(3R,4aS,8R,9aR,9bR)-8-hydroxy-2-methyl-3-[(1E)-non-1-en-1-yl]-3H,4aH,5H,7H,8H,9H,9aH,9bH-cyclopenta[f]chromen-5-one
Traditional Name(3R,4aS,8R,9aR,9bR)-8-hydroxy-2-methyl-3-[(1E)-non-1-en-1-yl]-3H,4aH,7H,8H,9H,9aH,9bH-cyclopenta[f]chromen-5-one
CAS Registry NumberNot Available
SMILES
CCCCCCC\C=C\[C@H]1O[C@H]2[C@H](C=C1C)[C@H]1C[C@@H](O)CC1=CC2=O
InChI Identifier
InChI=1S/C22H32O3/c1-3-4-5-6-7-8-9-10-21-15(2)11-19-18-14-17(23)12-16(18)13-20(24)22(19)25-21/h9-11,13,17-19,21-23H,3-8,12,14H2,1-2H3/b10-9+/t17-,18-,19+,21+,22-/m0/s1
InChI KeyONCGMAFAIBLDNP-JPFIIEMTSA-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
Ulva intestinalisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentCyclohexenones
Alternative Parents
Substituents
  • Cyclohexenone
  • Pyran
  • Cyclic alcohol
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Dialkyl ether
  • Organic oxide
  • Hydrocarbon derivative
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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
logP4.6ChemAxon
pKa (Strongest Acidic)16.18ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity103.58 m³·mol⁻¹ChemAxon
Polarizability41.24 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8673053
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10497652
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]