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Record Information
Version2.0
Created at2020-12-09 03:37:47 UTC
Updated at2021-07-15 16:55:29 UTC
NP-MRD IDNP0006676
Secondary Accession NumbersNone
Natural Product Identification
Common NameDKxanthene 492
Provided ByNPAtlasNPAtlas Logo
Description DKxanthene 492 is found in Myxococcus and Myxococcus xanthus. Based on a literature review very few articles have been published on DKxanthene 492.
Structure
Data?1624574793
Synonyms
ValueSource
2-{[(2E,4E,6E,8E,10E)-1-hydroxy-2,10-dimethyl-11-[(4R,5R)-5-methyl-2-[(e)-2-(1H-pyrrol-2-yl)ethenyl]-4,5-dihydro-1,3-oxazol-4-yl]undeca-2,4,6,8,10-pentaen-1-ylidene]amino}-3-(C-hydroxycarbonimidoyl)propanoateGenerator
Chemical FormulaC27H32N4O5
Average Mass492.5760 Da
Monoisotopic Mass492.23727 Da
IUPAC Name(2S)-3-carbamoyl-2-[(2E,6E,8E,10E)-2,10-dimethyl-11-[(4R,5R)-5-methyl-2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-4,5-dihydro-1,3-oxazol-4-yl]undeca-2,4,6,8,10-pentaenamido]propanoic acid
Traditional Name(2S)-3-carbamoyl-2-[(2E,6E,8E,10E)-2,10-dimethyl-11-[(4R,5R)-5-methyl-2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-4,5-dihydro-1,3-oxazol-4-yl]undeca-2,4,6,8,10-pentaenamido]propanoic acid
CAS Registry NumberNot Available
SMILES
C[C@H]1OC(\C=C\C2=CC=CN2)=N[C@@H]1\C=C(/C)\C=C\C=C\C=C\C=C(/C)C(=O)NC(CC(N)=O)C(O)=O
InChI Identifier
InChI=1S/C27H32N4O5/c1-18(16-22-20(3)36-25(30-22)14-13-21-12-9-15-29-21)10-7-5-4-6-8-11-19(2)26(33)31-23(27(34)35)17-24(28)32/h4-16,20,22-23,29H,17H2,1-3H3,(H2,28,32)(H,31,33)(H,34,35)/b5-4+,8-6+,10-7+,14-13+,18-16+,19-11+/t20-,22-,23?/m1/s1
InChI KeyYCNMXONAOSPSEX-XLWDLCQDSA-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
MyxococcusNPAtlas
Myxococcus xanthusLOTUS 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
logP4.08ALOGPS
logP2.46ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)4.01ChemAxon
pKa (Strongest Basic)3.32ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area146.87 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity143.35 m³·mol⁻¹ChemAxon
Polarizability57.04 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA005279
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78439928
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139584567
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References