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Record Information
Version1.0
Created at2020-12-09 00:48:50 UTC
Updated at2021-07-15 16:46:53 UTC
NP-MRD IDNP0003613
Secondary Accession NumbersNone
Natural Product Identification
Common NameSB-217452
Provided ByNPAtlasNPAtlas Logo
Description SB-217452 is found in Streptomyces sp. and Streptomyces sp. ATCC 700974. It was first documented in 2000 (PMID: 11217799). Based on a literature review very few articles have been published on (2R,3S)-2-{[(2S)-2-amino-1,3-dihydroxypropylidene]amino}-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-{4-[(C-hydroxycarbonimidoyl)imino]-3-methyl-2-oxo-1,2,3,4-tetrahydropyrimidin-1-yl}thiolan-2-yl]-3-hydroxypropanoic acid.
Structure
Data?1624573861
Synonyms
ValueSource
(2R,3S)-2-{[(2S)-2-amino-1,3-dihydroxypropylidene]amino}-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-{4-[(C-hydroxycarbonimidoyl)imino]-3-methyl-2-oxo-1,2,3,4-tetrahydropyrimidin-1-yl}thiolan-2-yl]-3-hydroxypropanoateGenerator
Chemical FormulaC16H24N6O9S
Average Mass476.4600 Da
Monoisotopic Mass476.13255 Da
IUPAC Name(2R,3S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-[(2S,3R,4R,5R)-5-[(4E)-4-(carbamoylimino)-3-methyl-2-oxo-1,2,3,4-tetrahydropyrimidin-1-yl]-3,4-dihydroxythiolan-2-yl]-3-hydroxypropanoic acid
Traditional Name(2R,3S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-[(2S,3R,4R,5R)-5-[(4E)-4-(carbamoylimino)-3-methyl-2-oxopyrimidin-1-yl]-3,4-dihydroxythiolan-2-yl]-3-hydroxypropanoic acid
CAS Registry NumberNot Available
SMILES
CN1C(=O)N(C=CC1=NC(N)=O)[C@@H]1S[C@@H]([C@@H](O)[C@@H](NC(=O)[C@@H](N)CO)C(O)=O)[C@H](O)[C@H]1O
InChI Identifier
InChI=1S/C16H24N6O9S/c1-21-6(19-15(18)30)2-3-22(16(21)31)13-10(26)9(25)11(32-13)8(24)7(14(28)29)20-12(27)5(17)4-23/h2-3,5,7-11,13,23-26H,4,17H2,1H3,(H2,18,30)(H,20,27)(H,28,29)/t5-,7+,8-,9+,10+,11-,13+/m0/s1
InChI KeyNGJDTPRGDCKRHD-ZAUJBZHMSA-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
Streptomyces sp. ATCC 700974Bacteria
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
logP-2.2ALOGPS
logP-7.2ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)3.2ChemAxon
pKa (Strongest Basic)7.85ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area252.34 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity106.2 m³·mol⁻¹ChemAxon
Polarizability45.3 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA003591
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78440083
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139584089
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Stefanska AL, Fulston M, Houge-Frydrych CS, Jones JJ, Warr SR: A potent seryl tRNA synthetase inhibitor SB-217452 isolated from a Streptomyces species. J Antibiot (Tokyo). 2000 Dec;53(12):1346-53. doi: 10.7164/antibiotics.53.1346. [PubMed:11217799 ]