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Record Information
Version1.0
Created at2021-01-06 06:51:09 UTC
Updated at2021-07-15 17:36:40 UTC
NP-MRD IDNP0021560
Secondary Accession NumbersNone
Natural Product Identification
Common NamePanosialin wA
Provided ByNPAtlasNPAtlas Logo
Description Panosialin wA is found in Streptomyces sp. It was first documented in 1971 (PMID: 5140534). Based on a literature review very few articles have been published on Panosialine wA.
Structure
Data?1624506867
Synonyms
ValueSource
[3-Hydroxy-5-(13-methyltetradecyl)phenyl]oxidanesulfonateGenerator
[3-Hydroxy-5-(13-methyltetradecyl)phenyl]oxidanesulphonateGenerator
[3-Hydroxy-5-(13-methyltetradecyl)phenyl]oxidanesulphonic acidGenerator
Chemical FormulaC21H36O5S
Average Mass400.5700 Da
Monoisotopic Mass400.22835 Da
IUPAC Name[3-hydroxy-5-(13-methyltetradecyl)phenyl]oxidanesulfonic acid
Traditional Name[3-hydroxy-5-(13-methyltetradecyl)phenyl]oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
CC(C)CCCCCCCCCCCCC1=CC(O)=CC(OS(O)(=O)=O)=C1
InChI Identifier
InChI=1S/C21H36O5S/c1-18(2)13-11-9-7-5-3-4-6-8-10-12-14-19-15-20(22)17-21(16-19)26-27(23,24)25/h15-18,22H,3-14H2,1-2H3,(H,23,24,25)
InChI KeySLCFAIQTHOPISH-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Streptomyces sp.NPAtlas
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
logP3.94ALOGPS
logP7.47ChemAxon
logS-6.1ALOGPS
pKa (Strongest Acidic)-2ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity109.41 m³·mol⁻¹ChemAxon
Polarizability45.6 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA020469
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID21615401
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound26176699
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Kumagai M, Suhara Y, Aoyagi T, Umezawa H: An enzyme inhibitor, panosialin, produced by Streptomyces. II. Chemistry of panosialin, 5-alkylbenzene-1,3-disulfates. J Antibiot (Tokyo). 1971 Dec;24(12):870-5. doi: 10.7164/antibiotics.24.870. [PubMed:5140534 ]