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Record Information
Version1.0
Created at2021-01-06 06:10:27 UTC
Updated at2021-07-15 17:34:40 UTC
NP-MRD IDNP0020818
Secondary Accession NumbersNone
Natural Product Identification
Common NameRubratoxin acid E
Provided ByNPAtlasNPAtlas Logo
Description Rubratoxin acid E is found in Talaromyces. It was first documented in 2019 (PMID: 31710490). Based on a literature review very few articles have been published on (5R,9S)-9-hexyl-5-octyl-1,3-dioxo-1H,3H,4H,5H,8H,9H,10H-cyclonona[c]furan-6,7-dicarboxylic acid.
Structure
Data?1624571968
Synonyms
ValueSource
(5R,9S)-9-Hexyl-5-octyl-1,3-dioxo-1H,3H,4H,5H,8H,9H,10H-cyclonona[c]furan-6,7-dicarboxylateGenerator
Chemical FormulaC27H40O7
Average Mass476.6100 Da
Monoisotopic Mass476.27740 Da
IUPAC Name(5R,9S)-9-hexyl-5-octyl-1,3-dioxo-1H,3H,4H,5H,8H,9H,10H-cyclonona[c]furan-6,7-dicarboxylic acid
Traditional Name(5R,9S)-9-hexyl-5-octyl-1,3-dioxo-4H,5H,8H,9H,10H-cyclonona[c]furan-6,7-dicarboxylic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCC[C@@H]1CC2=C(C[C@@H](CCCCCC)C\C(C(O)=O)=C1\C(O)=O)C(=O)OC2=O
InChI Identifier
InChI=1S/C27H40O7/c1-3-5-7-9-10-12-14-19-17-21-20(26(32)34-27(21)33)15-18(13-11-8-6-4-2)16-22(24(28)29)23(19)25(30)31/h18-19H,3-17H2,1-2H3,(H,28,29)(H,30,31)/b23-22-/t18-,19-/m1/s1
InChI KeyGOPLCHHJWCAECO-LUYIRDKVSA-N
Spectra
Spectrum TypeDescriptionDepositor IDDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
Species
Species of Origin
Species NameSourceReference
Talaromyces
Chemical Taxonomy
ClassificationNot classified
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
logP10(4.14) g/LALOGPS
logP10(7.53) g/LChemAxon
logS10(-5.3) g/LALOGPS
pKa (Strongest Acidic)2.79ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area117.97 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity128.74 m³·mol⁻¹ChemAxon
Polarizability53.9 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA025552
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 Compound145721306
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Zhao JY, Wang XJ, Liu Z, Meng FX, Sun SF, Ye F, Liu YB: Nonadride and Spirocyclic Anhydride Derivatives from the Plant Endophytic Fungus Talaromyces purpurogenus. J Nat Prod. 2019 Nov 22;82(11):2953-2962. doi: 10.1021/acs.jnatprod.9b00210. Epub 2019 Nov 11. [PubMed:31710490 ]