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Record Information
Version1.0
Created at2022-09-12 02:16:16 UTC
Updated at2022-09-12 02:16:16 UTC
NP-MRD IDNP0323072
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-({2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-hydroxypropanoyl}oxy)propanoic acid
Description2-[(6-Amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-({2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-hydroxypropanoyl}oxy)propanoic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. 2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-({2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-hydroxypropanoyl}oxy)propanoic acid is found in Dickeya chrysanthemi. Based on a literature review very few articles have been published on 2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-({2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-hydroxypropanoyl}oxy)propanoic acid.
Structure
Thumb
Synonyms
ValueSource
2-[(6-Amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-({2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-hydroxypropanoyl}oxy)propanoateGenerator
Chemical FormulaC32H44N6O13
Average Mass720.7330 Da
Monoisotopic Mass720.29664 Da
IUPAC Name2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-({2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-hydroxypropanoyl}oxy)propanoic acid
Traditional Name2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-({2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-hydroxypropanoyl}oxy)propanoic acid
CAS Registry NumberNot Available
SMILES
NCCCCC(N=C(O)C1=CC=CC(O)=C1O)C(O)=NC(CO)C(=O)OCC(N=C(O)C(CCCCN)N=C(O)C1=CC=CC(O)=C1O)C(O)=O
InChI Identifier
InChI=1S/C32H44N6O13/c33-13-3-1-9-19(35-27(44)17-7-5-11-23(40)25(17)42)29(46)37-21(15-39)32(50)51-16-22(31(48)49)38-30(47)20(10-2-4-14-34)36-28(45)18-8-6-12-24(41)26(18)43/h5-8,11-12,19-22,39-43H,1-4,9-10,13-16,33-34H2,(H,35,44)(H,36,45)(H,37,46)(H,38,47)(H,48,49)
InChI KeyNQNOYRJMWKVMTO-UHFFFAOYSA-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
Dickeya chrysanthemiLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentDipeptides
Alternative Parents
Substituents
  • Alpha-dipeptide
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Alpha-amino acid ester
  • Hippuric acid or derivatives
  • Alpha-amino acid amide
  • Serine or derivatives
  • Salicylamide
  • Salicylic acid or derivatives
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Benzoic acid or derivatives
  • Benzamide
  • Catechol
  • Benzoyl
  • Beta-hydroxy acid
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Fatty acyl
  • Benzenoid
  • Dicarboxylic acid or derivatives
  • Fatty amide
  • Hydroxy acid
  • N-acyl-amine
  • Vinylogous acid
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Amino acid
  • Carboxylic acid ester
  • Carboxamide group
  • Carboxylic acid
  • Organooxygen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Alcohol
  • Organopnictogen compound
  • Amine
  • Primary aliphatic amine
  • Organic oxide
  • Primary amine
  • Primary alcohol
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic 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-2.1ChemAxon
pKa (Strongest Acidic)2.65ChemAxon
pKa (Strongest Basic)10.59ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area347.15 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity180.05 m³·mol⁻¹ChemAxon
Polarizability73.39 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound76020870
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]