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Record Information
Version2.0
Created at2022-09-05 08:11:51 UTC
Updated at2022-09-05 08:11:51 UTC
NP-MRD IDNP0210405
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2r,7s)-2-{[(1r)-1-{[(1r)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}ethyl]amino}-7-hydroxy-4-oxooctanoic acid
Description(2R,7S)-2-{[(1R)-1-{[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}ethyl]amino}-7-hydroxy-4-oxooctanoic acid belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. (2r,7s)-2-{[(1r)-1-{[(1r)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}ethyl]amino}-7-hydroxy-4-oxooctanoic acid is found in Parascedosporium putredinis. Based on a literature review very few articles have been published on (2R,7S)-2-{[(1R)-1-{[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}ethyl]amino}-7-hydroxy-4-oxooctanoic acid.
Structure
Thumb
Synonyms
ValueSource
(2R,7S)-2-{[(1R)-1-{[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}ethyl]amino}-7-hydroxy-4-oxooctanoateGenerator
Chemical FormulaC20H28N2O8
Average Mass424.4500 Da
Monoisotopic Mass424.18457 Da
IUPAC Name(2R,7S)-2-{[(1R)-1-{[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}ethyl]amino}-7-hydroxy-4-oxooctanoic acid
Traditional Name(2R,7S)-2-{[(1R)-1-{[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}ethyl]amino}-7-hydroxy-4-oxooctanoic acid
CAS Registry NumberNot Available
SMILES
C[C@H](O)CCC(=O)C[C@@H](N[C@H](C)C(O)=N[C@H](CC1=CC=C(O)C=C1)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C20H28N2O8/c1-11(23)3-6-15(25)10-17(20(29)30)21-12(2)18(26)22-16(19(27)28)9-13-4-7-14(24)8-5-13/h4-5,7-8,11-12,16-17,21,23-24H,3,6,9-10H2,1-2H3,(H,22,26)(H,27,28)(H,29,30)/t11-,12+,16+,17+/m0/s1
InChI KeyVOFCPUVKMIAYMR-JQHQGBHXSA-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
Parascedosporium putredinisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentPeptides
Alternative Parents
Substituents
  • Alpha peptide
  • Tyrosine or derivatives
  • Phenylalanine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • 3-phenylpropanoic-acid
  • D-alpha-amino acid
  • Amphetamine or derivatives
  • Alpha-amino acid or derivatives
  • Alpha-amino acid
  • Medium-chain keto acid
  • Gamma-keto acid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Hydroxy fatty acid
  • Amino fatty acid
  • Fatty acyl
  • Benzenoid
  • Keto acid
  • Dicarboxylic acid or derivatives
  • Beta-aminoketone
  • Monocyclic benzene moiety
  • Amino acid
  • Secondary alcohol
  • Ketone
  • Amino acid or derivatives
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Secondary amine
  • Secondary aliphatic amine
  • Carboxylic acid
  • Carboximidic acid derivative
  • Carboximidic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Alcohol
  • 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-0.55ChemAxon
pKa (Strongest Acidic)2.84ChemAxon
pKa (Strongest Basic)5.69ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area176.75 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity105.43 m³·mol⁻¹ChemAxon
Polarizability43.36 ųChemAxon
Number of Rings1ChemAxon
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 Compound163007367
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]