Np mrd loader

Record Information
Version2.0
Created at2021-01-06 06:47:29 UTC
Updated at2021-07-15 17:36:32 UTC
NP-MRD IDNP0021507
Secondary Accession NumbersNone
Natural Product Identification
Common NameBacilysin
Provided ByNPAtlasNPAtlas Logo
Description Bacilysin is found in Bacillus and Bacillus sp. No. KM-208. Bacilysin was first documented in 1970 (PMID: 4991476). Based on a literature review very few articles have been published on 2-[(2-amino-1-hydroxypropylidene)amino]-3-[(1R,2R,6R)-5-oxo-7-oxabicyclo[4.1.0]Heptan-2-yl]propanoic acid.
Structure
Data?1624506855
Synonyms
ValueSource
2-[(2-Amino-1-hydroxypropylidene)amino]-3-[(1R,2R,6R)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoateGenerator
Ala-(2,3-epoxycyclohexanone-4)-alaMeSH
TetaineMeSH
BacillinMeSH
Chemical FormulaC12H18N2O5
Average Mass270.2850 Da
Monoisotopic Mass270.12157 Da
IUPAC Name(2R)-2-[(2S)-2-aminopropanamido]-3-[(1R,2R,6R)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoic acid
Traditional Name(2R)-2-[(2S)-2-aminopropanamido]-3-[(1R,2R,6R)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoic acid
CAS Registry NumberNot Available
SMILES
CC(N)C(=O)NC(C[C@H]1CCC(=O)[C@@H]2O[C@H]12)C(O)=O
InChI Identifier
InChI=1S/C12H18N2O5/c1-5(13)11(16)14-7(12(17)18)4-6-2-3-8(15)10-9(6)19-10/h5-7,9-10H,2-4,13H2,1H3,(H,14,16)(H,17,18)/t5?,6-,7?,9-,10+/m1/s1
InChI KeyXFOUAXMJRHNTOP-PCPUDTNWSA-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
BacillusNPAtlas
Bacillus sp. No. KM-208Bacteria
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-3.1ChemAxon
logS-0.71ALOGPS
pKa (Strongest Acidic)3.45ChemAxon
pKa (Strongest Basic)8.19ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area122.02 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity63.38 m³·mol⁻¹ChemAxon
Polarizability26.21 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA015870
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8621244
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10445825
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Walker JE, Abraham EP: The structure of bacilysin and other products of Bacillus subtilis. Biochem J. 1970 Jul;118(4):563-70. doi: 10.1042/bj1180563. [PubMed:4991476 ]