Np mrd loader

Record Information
Version2.0
Created at2021-01-06 08:00:45 UTC
Updated at2021-07-15 17:40:09 UTC
NP-MRD IDNP0022848
Secondary Accession NumbersNone
Natural Product Identification
Common NameZaragozic acid D2
Provided ByNPAtlasNPAtlas Logo
DescriptionZaragozic acid D2 is also known as zaragozate D2. Zaragozic acid D2 is found in Amauroascus niger. Based on a literature review very few articles have been published on Zaragozic acid D2.
Structure
Thumb
Synonyms
ValueSource
Zaragozate D2Generator
Zaragozic acid D(2)MeSH
(1S,3S,4S,5R,6R,7R)-1-[(7E)-4-(Acetyloxy)-5-methyl-8-phenyloct-7-en-1-yl]-6-(decanoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylateGenerator
Chemical FormulaC36H50O14
Average Mass706.7820 Da
Monoisotopic Mass706.32006 Da
IUPAC Name(1S,3S,4S,5R,6R,7R)-1-[(4S,5R,7E)-4-(acetyloxy)-5-methyl-8-phenyloct-7-en-1-yl]-6-(decanoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
Traditional Name(1S,3S,4S,5R,6R,7R)-1-[(4S,5R,7E)-4-(acetyloxy)-5-methyl-8-phenyloct-7-en-1-yl]-6-(decanoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCCC(OC(C)=O)C(C)C\C=C\C3=CC=CC=C3)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C36H50O14/c1-4-5-6-7-8-9-13-21-27(38)48-29-28(39)34(49-30(31(40)41)35(46,32(42)43)36(29,50-34)33(44)45)22-15-20-26(47-24(3)37)23(2)16-14-19-25-17-11-10-12-18-25/h10-12,14,17-19,23,26,28-30,39,46H,4-9,13,15-16,20-22H2,1-3H3,(H,40,41)(H,42,43)(H,44,45)/b19-14+/t23?,26?,28-,29-,30-,34+,35-,36+/m1/s1
InChI KeyWDLYATMIWWDJQY-FYSMYQDTSA-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
Amauroascus nigerNPAtlas
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
logP3.32ALOGPS
logP5.86ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)3.42ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area223.42 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity174.68 m³·mol⁻¹ChemAxon
Polarizability74.45 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA000123
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8072167
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23376020
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References