Np mrd loader

Record Information
Version2.0
Created at2021-01-06 07:27:03 UTC
Updated at2021-07-15 17:38:29 UTC
NP-MRD IDNP0022235
Secondary Accession NumbersNone
Natural Product Identification
Common NameMniopetal C
Provided ByNPAtlasNPAtlas Logo
Description Mniopetal C is found in Mniopetalum sp. Based on a literature review very few articles have been published on Mniopetal C.
Structure
Data?1624507051
Synonyms
ValueSource
(3S,6AS,9S,10R,10ar,10BS)-4-formyl-3,10-dihydroxy-7,7-dimethyl-1-oxo-1H,3H,6H,6ah,7H,8H,9H,10H,10BH-naphtho[4,4a-c]furan-9-yl 2-hydroxyoctanoic acidGenerator
Chemical FormulaC23H34O8
Average Mass438.5170 Da
Monoisotopic Mass438.22537 Da
IUPAC Name(3S,6aS,9S,10R,10aR,10bS)-4-formyl-3,10-dihydroxy-7,7-dimethyl-1-oxo-1H,3H,6H,6aH,7H,8H,9H,10H,10bH-naphtho[1,8a-c]furan-9-yl (2S)-2-hydroxyoctanoate
Traditional Name(3S,6aS,9S,10R,10aR,10bS)-4-formyl-3,10-dihydroxy-7,7-dimethyl-1-oxo-3H,6H,6aH,8H,9H,10H,10bH-naphtho[1,8a-c]furan-9-yl (2S)-2-hydroxyoctanoate
CAS Registry NumberNot Available
SMILES
CCCCCCC(O)C(=O)O[C@H]1CC(C)(C)[C@@H]2CC=C(C=O)[C@@H]3[C@@H](O)OC(=O)[C@]23[C@H]1O
InChI Identifier
InChI=1S/C23H34O8/c1-4-5-6-7-8-14(25)19(27)30-15-11-22(2,3)16-10-9-13(12-24)17-20(28)31-21(29)23(16,17)18(15)26/h9,12,14-18,20,25-26,28H,4-8,10-11H2,1-3H3/t14?,15-,16-,17+,18-,20-,23+/m0/s1
InChI KeyDSJKYHXDKAFGAJ-MCCJONFTSA-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
Mniopetalum sp.NPAtlas
Species Where Detected
Species NameSourceReference
Mniopetalum sp. 87256KNApSAcK 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
logP2.3ALOGPS
logP1.96ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)11.84ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area130.36 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity110.66 m³·mol⁻¹ChemAxon
Polarizability46 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA006822
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00016641
Chemspider ID8270213
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10094677
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References