Np mrd loader

Record Information
Version2.0
Created at2021-06-19 18:41:44 UTC
Updated at2021-06-29 23:52:45 UTC
NP-MRD IDNP0026933
Secondary Accession NumbersNone
Natural Product Identification
Common NameDysibetaine CPb
Provided ByJEOL DatabaseJEOL Logo
Description Dysibetaine CPb is found in Dysidea herbacea. Dysibetaine CPb was first documented in 2004 (Sakai, R., et al.). Based on a literature review very few articles have been published on (1S,2R,3R)-2-(C-hydroxycarbonimidoyl)-3-[(trimethylazaniumyl)methyl]cyclopropane-1-carboxylate.
Structure
Thumb
Synonyms
ValueSource
(1S,2R,3R)-2-(C-Hydroxycarbonimidoyl)-3-[(trimethylazaniumyl)methyl]cyclopropane-1-carboxylic acidGenerator
Chemical FormulaC9H16N2O3
Average Mass200.2380 Da
Monoisotopic Mass200.11609 Da
IUPAC Name(1S,2R,3R)-2-carbamoyl-3-[(trimethylazaniumyl)methyl]cyclopropane-1-carboxylate
Traditional Name(1S,2R,3R)-2-carbamoyl-3-[(trimethylammonio)methyl]cyclopropane-1-carboxylate
CAS Registry NumberNot Available
SMILES
[H]N([H])C(=O)[C@@]1([H])[C@@]([H])(C([O-])=O)[C@]1([H])C([H])([H])[N+](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
InChI Identifier
InChI=1S/C9H16N2O3/c1-11(2,3)4-5-6(8(10)12)7(5)9(13)14/h5-7H,4H2,1-3H3,(H2-,10,12,13,14)/t5-,6-,7+/m1/s1
InChI KeyCDTNEFRBOKCSEE-QYNIQEEDSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, TFA in D2O at 281K, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, TFA in D2O at 281K, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, TFA in D2O at 281K, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, TFA in D2O at 281K, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, TFA in D2O at 281K, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, TFA in D2O at 281K, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, TFA in D2O at 281K, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, TFA in D2O at 281K, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, TFA in D2O at 281K, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, TFA in D2O at 281K, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, TFA in D2O at 281K, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, TFA in D2O at 281K, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, TFA in D2O at 281K, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, TFA in D2O at 281K, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, TFA in D2O at 281K, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, TFA in D2O at 281K, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, TFA in D2O at 281K, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, TFA in D2O at 281K, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, TFA in D2O at 281K, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, TFA in D2O at 281K, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Dysidea herbaceaJEOL database
    • Sakai, R., et al, J. Org. Chem. 69, 1180 (2004)
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclopropanecarboxylic acids. These are organic compounds containing a carboxyl group attached to a cyclopropane ring.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCyclopropanecarboxylic acids and derivatives
Direct ParentCyclopropanecarboxylic acids
Alternative Parents
Substituents
  • Cyclopropanecarboxylic acid
  • Tetraalkylammonium salt
  • Quaternary ammonium salt
  • Carboxamide group
  • Carboxylic acid salt
  • Primary carboxylic acid amide
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Amine
  • Organic zwitterion
  • Organooxygen compound
  • Organonitrogen compound
  • Organic salt
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
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-3ALOGPS
logP-5.6ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)4.08ChemAxon
pKa (Strongest Basic)-2.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area83.22 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity72.98 m³·mol⁻¹ChemAxon
Polarizability20.33 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8188601
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10013028
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Sakai, R., et al. (2004). Sakai, R., et al, J. Org. Chem. 69, 1180 (2004). J. Org. Chem..