Np mrd loader

Record Information
Version2.0
Created at2020-12-09 01:25:16 UTC
Updated at2021-07-15 16:47:35 UTC
NP-MRD IDNP0003866
Secondary Accession NumbersNone
Natural Product Identification
Common NameCaryophyllan
Provided ByNPAtlasNPAtlas Logo
Description Caryophyllan is found in Pseudomonas. Caryophyllan was first documented in 2001 (PMID: 11578636). Based on a literature review very few articles have been published on (1S,3S,4R,5R)-1-(3,5-dihydroxy-6-methoxy-2-methyloxan-3-yl)-3-methoxyhexane-1,4,5-triol.
Structure
Data?1624573923
SynonymsNot Available
Chemical FormulaC14H28O8
Average Mass324.3700 Da
Monoisotopic Mass324.17842 Da
IUPAC Name(1S,3S,4R,5R)-1-[(2R,3R,5S,6S)-3,5-dihydroxy-6-methoxy-2-methyloxan-3-yl]-3-methoxyhexane-1,4,5-triol
Traditional Name(1S,3S,4R,5R)-1-[(2R,3R,5S,6S)-3,5-dihydroxy-6-methoxy-2-methyloxan-3-yl]-3-methoxyhexane-1,4,5-triol
CAS Registry NumberNot Available
SMILES
CO[C@@H](C[C@H](O)C1(O)CC(O)C(OC)OC1C)[C@H](O)[C@@H](C)O
InChI Identifier
InChI=1S/C14H28O8/c1-7(15)12(18)10(20-3)5-11(17)14(19)6-9(16)13(21-4)22-8(14)2/h7-13,15-19H,5-6H2,1-4H3/t7-,8?,9?,10+,11+,12-,13?,14?/m1/s1
InChI KeyDPJADXJMXJQMMX-RTIOCKPSSA-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
PseudomonasNPAtlas
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-1.6ALOGPS
logP-2.1ChemAxon
logS-0.68ALOGPS
pKa (Strongest Acidic)12.57ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area128.84 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity76.14 m³·mol⁻¹ChemAxon
Polarizability33.08 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA002525
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78445047
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139583797
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. De Castro C, Lanzetta R, Molinaro A, Parrilli M, Piscopo V: Acetyl substitution of the O-specific polysaccharide caryophyllan from the phenol phase of Pseudomonas (Burkholderia) caryophylli. Carbohydr Res. 2001 Oct 8;335(3):205-11. doi: 10.1016/s0008-6215(01)00220-8. [PubMed:11578636 ]