Np mrd loader

Record Information
Version2.0
Created at2024-05-11 06:40:57 UTC
Updated at2024-09-03 04:21:16 UTC
NP-MRD IDNP0333135
Natural Product DOIhttps://doi.org/10.57994/2435
Secondary Accession NumbersNone
Natural Product Identification
Common NameSinulalide A
DescriptionSinulalide A belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Sinulalide A was first documented in 2023 (PMID: 36828101). Based on a literature review very few articles have been published on Sinulalide A.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC16H26O4
Average Mass282.3800 Da
Monoisotopic Mass282.18311 Da
IUPAC Name(3S,4R)-4-hydroxy-5-methoxy-3-methyl-5-(2-methyl-6-methylideneoct-7-en-1-yl)oxolan-2-one
Traditional Name(3S,4R)-4-hydroxy-5-methoxy-3-methyl-5-(2-methyl-6-methylideneoct-7-en-1-yl)oxolan-2-one
CAS Registry NumberNot Available
SMILES
COC1(CC(C)CCCC(=C)C=C)OC(=O)[C@@H](C)[C@H]1O
InChI Identifier
InChI=1S/C16H26O4/c1-6-11(2)8-7-9-12(3)10-16(19-5)14(17)13(4)15(18)20-16/h6,12-14,17H,1-2,7-10H2,3-5H3/t12?,13-,14+,16?/m0/s1
InChI KeyBIIXYXUGLPBCSV-IOSBVQAASA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)yanxia@nbu.edu.cnNot AvailableNot Available2024-05-11View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)yanxia@nbu.edu.cnNot AvailableNot Available2024-05-11View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)yanxia@nbu.edu.cnNot AvailableNot Available2024-05-11View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)yanxia@nbu.edu.cnNot AvailableNot Available2024-05-11View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)yanxia@nbu.edu.cnNot AvailableNot Available2024-05-11View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)yanxia@nbu.edu.cnNot AvailableNot Available2024-05-11View Spectrum
1D_DEPT NMR13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)yanxia@nbu.edu.cnNot AvailableNot Available2024-05-11View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)yanxia@nbu.edu.cnNot AvailableNot Available2024-05-11View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)yanxia@nbu.edu.cnNot AvailableNot Available2024-05-11View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)yanxia@nbu.edu.cnNot AvailableNot Available2024-05-11View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)yanxia@nbu.edu.cnNot AvailableNot Available2024-05-11View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
scabra
      Not Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene lactones
Direct ParentTerpene lactones
Alternative Parents
Substituents
  • Terpene lactone
  • Farsesane sesquiterpenoid
  • Sesquiterpenoid
  • Fatty alcohol ester
  • Ketal
  • Beta-hydroxy acid
  • Monosaccharide
  • Hydroxy acid
  • Gamma butyrolactone
  • Tetrahydrofuran
  • Secondary alcohol
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • 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
logP3.53ChemAxon
pKa (Strongest Acidic)12.78ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity77.89 m³·mol⁻¹ChemAxon
Polarizability31.79 ųChemAxon
Number of Rings1ChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available