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Record Information
Version2.0
Created at2022-09-12 00:42:24 UTC
Updated at2022-09-12 00:42:25 UTC
NP-MRD IDNP0322118
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2e,4e)-n-{3-[(4e)-5-hydroxy-4-[(2e,4e)-1-hydroxyhexa-2,4-dien-1-ylidene]-3-oxo-2h-pyrrol-2-yl]propyl}hexa-2,4-dienimidic acid
DescriptionCatacandin belongs to the class of organic compounds known as pyrrolines. Pyrrolines are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms. (2e,4e)-n-{3-[(4e)-5-hydroxy-4-[(2e,4e)-1-hydroxyhexa-2,4-dien-1-ylidene]-3-oxo-2h-pyrrol-2-yl]propyl}hexa-2,4-dienimidic acid is found in Lysobacter gummosus. (2e,4e)-n-{3-[(4e)-5-hydroxy-4-[(2e,4e)-1-hydroxyhexa-2,4-dien-1-ylidene]-3-oxo-2h-pyrrol-2-yl]propyl}hexa-2,4-dienimidic acid was first documented in 1985 (PMID: 4093330). Based on a literature review very few articles have been published on Catacandin.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC19H24N2O4
Average Mass344.4110 Da
Monoisotopic Mass344.17361 Da
IUPAC Name(2E,4E)-N-{3-[(4E)-5-hydroxy-4-[(2E,4E)-1-hydroxyhexa-2,4-dien-1-ylidene]-3-oxo-3,4-dihydro-2H-pyrrol-2-yl]propyl}hexa-2,4-dienimidic acid
Traditional Name(2E,4E)-N-{3-[(4E)-5-hydroxy-4-[(2E,4E)-1-hydroxyhexa-2,4-dien-1-ylidene]-3-oxo-2H-pyrrol-2-yl]propyl}hexa-2,4-dienimidic acid
CAS Registry NumberNot Available
SMILES
C\C=C\C=C\C(O)=NCCCC1N=C(O)\C(=C(/O)\C=C\C=C\C)C1=O
InChI Identifier
InChI=1S/C19H24N2O4/c1-3-5-7-11-15(22)17-18(24)14(21-19(17)25)10-9-13-20-16(23)12-8-6-4-2/h3-8,11-12,14,22H,9-10,13H2,1-2H3,(H,20,23)(H,21,25)/b5-3+,6-4+,11-7+,12-8+,17-15-
InChI KeyBYYKTKJIXRSHRJ-HRARBQRQSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Lysobacter gummosusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolines. Pyrrolines are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolines
Sub ClassNot Available
Direct ParentPyrrolines
Alternative Parents
Substituents
  • Vinylogous acid
  • Cyclic carboximidic acid
  • Pyrroline
  • Cyclic ketone
  • Lactim
  • Ketone
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Enol
  • Carboximidic acid derivative
  • Carboximidic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP1.78ChemAxon
pKa (Strongest Acidic)3.94ChemAxon
pKa (Strongest Basic)6.83ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area102.48 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity103.61 m³·mol⁻¹ChemAxon
Polarizability39.26 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound54679295
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Meyers E, Cooper R, Dean L, Johnson JH, Slusarchyk DS, Trejo WH, Singh PD: Catacandins, novel anticandidal antibiotics of bacterial origin. J Antibiot (Tokyo). 1985 Dec;38(12):1642-8. doi: 10.7164/antibiotics.38.1642. [PubMed:4093330 ]
  2. LOTUS database [Link]