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Record Information
Version2.0
Created at2022-09-12 04:35:11 UTC
Updated at2022-09-12 04:35:11 UTC
NP-MRD IDNP0324481
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-[(3r,4s,5r,6r)-6-[(acetyloxy)methyl]-3-hydroxy-4-{[(2r,4r,5s,6r)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-5-{[(2z)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl]-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid
Description 5-[(3r,4s,5r,6r)-6-[(acetyloxy)methyl]-3-hydroxy-4-{[(2r,4r,5s,6r)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-5-{[(2z)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl]-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid is found in Streptomyces albidoflavus and Streptomyces paulus.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC27H34N2O15S
Average Mass658.6300 Da
Monoisotopic Mass658.16799 Da
IUPAC Name5-[(3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3-hydroxy-4-{[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-5-{[(2Z)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl]-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid
Traditional Name5-[(3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3-hydroxy-4-{[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-5-{[(2Z)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl]-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid
CAS Registry NumberNot Available
SMILES
CO[C@@H]1C[C@@H](O[C@H]2[C@@H](O)C(O[C@H](COC(C)=O)[C@H]2OC(=O)C(=C\C)\N=C=S)C2(O)CC(=O)C(N)=C(C(O)=O)C2=O)O[C@H](C)[C@@H]1O
InChI Identifier
InChI=1S/C27H34N2O15S/c1-5-12(29-9-45)26(37)44-21-15(8-40-11(3)30)42-24(27(38)7-13(31)18(28)17(23(27)34)25(35)36)20(33)22(21)43-16-6-14(39-4)19(32)10(2)41-16/h5,10,14-16,19-22,24,32-33,38H,6-8,28H2,1-4H3,(H,35,36)/b12-5-/t10-,14-,15-,16-,19+,20-,21-,22+,24?,27?/m1/s1
InChI KeyHYYDZRXDSYTIEH-MQTRCCAJSA-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
Streptomyces albidoflavusLOTUS Database
Streptomyces paulusLOTUS Database
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
logP-0.6ChemAxon
pKa (Strongest Acidic)2.66ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area260.03 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity151.33 m³·mol⁻¹ChemAxon
Polarizability62.9 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. LOTUS database [Link]