Np mrd loader

Record Information
Version2.0
Created at2022-09-12 04:08:06 UTC
Updated at2022-09-12 04:08:06 UTC
NP-MRD IDNP0324202
Secondary Accession NumbersNone
Natural Product Identification
Common Name(25e,43e)-4,5,27,34,38,42,45-heptahydroxy-19-oxoheptatetraconta-25,43-dien-2,32,35,46-tetraynoic acid
DescriptionOsirisyne b belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Thus, osirisyne b is considered to be a fatty acid. (25e,43e)-4,5,27,34,38,42,45-heptahydroxy-19-oxoheptatetraconta-25,43-dien-2,32,35,46-tetraynoic acid was first documented in 2020 (PMID: 32635268). Based on a literature review very few articles have been published on Osirisyne b.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC47H72O10
Average Mass797.0830 Da
Monoisotopic Mass796.51255 Da
IUPAC Name(25E,43E)-4,5,27,34,38,42,45-heptahydroxy-19-oxoheptatetraconta-25,43-dien-2,32,35,46-tetraynoic acid
Traditional Name(25E,43E)-4,5,27,34,38,42,45-heptahydroxy-19-oxoheptatetraconta-25,43-dien-2,32,35,46-tetraynoic acid
CAS Registry NumberNot Available
SMILES
OC(CCCC(O)\C=C\C(O)C#C)CC#CC(O)C#CCCCCC(O)\C=C\CCCCCC(=O)CCCCCCCCCCCCCC(O)C(O)C#CC(O)=O
InChI Identifier
InChI=1S/C47H72O10/c1-2-39(48)35-36-44(53)33-24-32-43(52)31-23-30-42(51)29-21-16-15-20-28-41(50)27-19-13-10-12-18-26-40(49)25-17-11-8-6-4-3-5-7-9-14-22-34-45(54)46(55)37-38-47(56)57/h1,19,27,35-36,39,41-46,48,50-55H,3-18,20,22,24-26,28,31-34H2,(H,56,57)/b27-19+,36-35+
InChI KeyDHSSYQMKWZSZRR-UAPJGMTNSA-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 OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentVery long-chain fatty acids
Alternative Parents
Substituents
  • Very long-chain fatty acid
  • Hydroxy fatty acid
  • Unsaturated fatty acid
  • Ketone
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Acetylide
  • Monocarboxylic acid or derivatives
  • Polyol
  • Carbonyl group
  • Organic oxygen compound
  • Alcohol
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • 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
logP8.29ChemAxon
pKa (Strongest Acidic)3.05ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area195.98 ŲChemAxon
Rotatable Bond Count39ChemAxon
Refractivity229.49 m³·mol⁻¹ChemAxon
Polarizability96.75 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
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 ID4580563
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5470165
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Campos PE, Herbette G, Chendo C, Clerc P, Tintillier F, de Voogd NJ, Papanagnou ED, Trougakos IP, Jerabek M, Bignon J, Le Goff G, Ouazzani J, Gauvin-Bialecki A: Osirisynes G-I, New Long-Chain Highly Oxygenated Polyacetylenes from the Mayotte Marine Sponge Haliclona sp. Mar Drugs. 2020 Jul 3;18(7):350. doi: 10.3390/md18070350. [PubMed:32635268 ]
  2. LOTUS database [Link]