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Record Information
Version1.0
Created at2020-12-09 00:49:30 UTC
Updated at2021-07-15 16:46:56 UTC
NP-MRD IDNP0003629
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,3-dihydroxy-N-benzoylserine dimer
Provided ByNPAtlasNPAtlas Logo
Description 2,3-dihydroxy-N-benzoylserine dimer is found in Streptomyces sp. It was first documented in 2001 (PMID: 11267771). Based on a literature review very few articles have been published on (2S)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-{[(2S)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-hydroxypropanoyl]oxy}propanoic acid.
Structure
Data?1624573862
Synonyms
ValueSource
(2S)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-{[(2S)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-hydroxypropanoyl]oxy}propanoateGenerator
2S-2-[(2,3-Dihydroxyphenyl)carbonylamino]-3-[(2S)-2-[(2,3-dihydroxyphenyl)carbonylamino]-3-hydroxy-propanoyl]oxy-propanoateGenerator
Chemical FormulaC20H20N2O11
Average Mass464.3830 Da
Monoisotopic Mass464.10671 Da
IUPAC Name(2S)-2-[(2,3-dihydroxyphenyl)formamido]-3-{[(2S)-2-[(2,3-dihydroxyphenyl)formamido]-3-hydroxypropanoyl]oxy}propanoic acid
Traditional Name(2S)-2-[(2,3-dihydroxyphenyl)formamido]-3-{[(2S)-2-[(2,3-dihydroxyphenyl)formamido]-3-hydroxypropanoyl]oxy}propanoic acid
CAS Registry NumberNot Available
SMILES
OC[C@H](NC(=O)C1=C(O)C(O)=CC=C1)C(=O)OC[C@H](NC(=O)C1=C(O)C(O)=CC=C1)C(O)=O
InChI Identifier
InChI=1S/C20H20N2O11/c23-7-11(21-17(28)9-3-1-5-13(24)15(9)26)20(32)33-8-12(19(30)31)22-18(29)10-4-2-6-14(25)16(10)27/h1-6,11-12,23-27H,7-8H2,(H,21,28)(H,22,29)(H,30,31)/t11-,12-/m0/s1
InChI KeyKLXJDVFEFZPIMN-RYUDHWBXSA-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
Streptomyces sp.NPAtlas
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
logP0.92ALOGPS
logP0.85ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)2.87ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area222.95 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity108.74 m³·mol⁻¹ChemAxon
Polarizability43.88 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA000504
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID18534383
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22816160
PDB IDEHS
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Fiedler HP, Krastel P, Muller J, Gebhardt K, Zeeck A: Enterobactin: the characteristic catecholate siderophore of Enterobacteriaceae is produced by Streptomyces species.(1). FEMS Microbiol Lett. 2001 Mar 15;196(2):147-51. doi: 10.1111/j.1574-6968.2001.tb10556.x. [PubMed:11267771 ]