Np mrd loader

Record Information
Version2.0
Created at2021-01-05 23:13:23 UTC
Updated at2021-07-15 17:15:52 UTC
NP-MRD IDNP0013935
Secondary Accession NumbersNone
Natural Product Identification
Common NameCorallopyronin B
Provided ByNPAtlasNPAtlas Logo
Description Corallopyronin B is found in Carallococcus caralloides Cc c127, Corallococcus and Corallococcus coralloides. Based on a literature review very few articles have been published on Corallopyronin B.
Structure
Thumb
Synonyms
ValueSource
N-[(1E)-5-{4-hydroxy-3-[(2E,9Z,12E)-8-hydroxy-2,5,9-trimethylpentadeca-2,4,9,12-tetraenoyl]-2-oxo-2H-pyran-6-yl}hex-1-en-1-yl]methoxycarboximidateGenerator
Chemical FormulaC31H43NO7
Average Mass541.6850 Da
Monoisotopic Mass541.30395 Da
IUPAC Namemethyl N-[(1E,5R)-5-{4-hydroxy-3-[(2E,4E,8S,9Z,12E)-8-hydroxy-2,5,9-trimethylpentadeca-2,4,9,12-tetraenoyl]-2-oxo-2H-pyran-6-yl}hex-1-en-1-yl]carbamate
Traditional Namemethyl N-[(1E,5R)-5-{4-hydroxy-5-[(2E,4E,8S,9Z,12E)-8-hydroxy-2,5,9-trimethylpentadeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl}hex-1-en-1-yl]carbamate
CAS Registry NumberNot Available
SMILES
CC\C=C\C\C=C(\C)C(O)CC\C(C)=C\C=C(/C)C(=O)C1=C(O)C=C(OC1=O)C(C)CC\C=C\NC(=O)OC
InChI Identifier
InChI=1S/C31H43NO7/c1-7-8-9-10-13-22(3)25(33)18-16-21(2)15-17-24(5)29(35)28-26(34)20-27(39-30(28)36)23(4)14-11-12-19-32-31(37)38-6/h8-9,12-13,15,17,19-20,23,25,33-34H,7,10-11,14,16,18H2,1-6H3,(H,32,37)/b9-8+,19-12+,21-15+,22-13-,24-17+
InChI KeyXWTHWSMCSBXZRJ-YWHKOHTISA-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
Carallococcus caralloides Cc c127-
CorallococcusNPAtlas
Corallococcus coralloidesLOTUS 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
logP5.64ALOGPS
logP6.19ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)6.86ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area122.16 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity159.7 m³·mol⁻¹ChemAxon
Polarizability62.9 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA028498
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00018627
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound135514654
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References