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Record Information
Version2.0
Created at2020-10-21 16:37:16 UTC
Updated at2021-07-15 16:45:15 UTC
NP-MRD IDNP0001778
Secondary Accession NumbersNone
Natural Product Identification
Common NameP-hydroxyphenylacetaldoxime
Provided ByNPAtlasNPAtlas Logo
Description(Z)-[(4-hydroxyphenyl)acetaldehyde oxime] belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. P-hydroxyphenylacetaldoxime is found in Streptomyces, Streptomyces nigellus and Streptomyces nigellus MD824-CG2. P-hydroxyphenylacetaldoxime was first documented in 1979 (PMID: 104950). Based on a literature review very few articles have been published on (Z)-[(4-hydroxyphenyl)acetaldehyde oxime].
Structure
Data?1624573705
Synonyms
ValueSource
(Z)-4-Hydroxyphenylacetaldehyde-oximeChEBI
(Z)-[4-Hydroxyphenylacetaldehyde oxime]Kegg
Chemical FormulaC8H9NO2
Average Mass151.1650 Da
Monoisotopic Mass151.06333 Da
IUPAC Name4-[(2Z)-2-(hydroxyimino)ethyl]phenol
Traditional Name4-[(2Z)-2-(hydroxyimino)ethyl]phenol
CAS Registry NumberNot Available
SMILES
[H]\C(CC1=CC=C(O)C=C1)=N\O
InChI Identifier
InChI=1S/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,6,10-11H,5H2/b9-6-
InChI KeyTVXJJNJGTDWFLD-TWGQIWQCSA-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
StreptomycesNPAtlas
Streptomyces nigellusLOTUS Database
Streptomyces nigellus MD824-CG2Bacteria
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub Class1-hydroxy-2-unsubstituted benzenoids
Direct Parent1-hydroxy-2-unsubstituted benzenoids
Alternative Parents
Substituents
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Aldoxime
  • Oxime
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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
logP0.79ALOGPS
logP1.16ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)9.37ChemAxon
pKa (Strongest Basic)2.41ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area52.82 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.24 m³·mol⁻¹ChemAxon
Polarizability15.17 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA021086
HMDB IDHMDB0304004
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB030180
KNApSAcK IDC00018213
Chemspider ID4573578
KEGG Compound IDC04353
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5459810
PDB IDNot Available
ChEBI ID15667
Good Scents IDNot Available
References
General References
  1. Hazato T, Kumagai M, Naganawa H, Aoyagi T, Umezawa H: p-Hydroxyphenylacetaldoxime, an inhibitor of beta-galactosidase, produced by actinomycetes. J Antibiot (Tokyo). 1979 Jan;32(1):91-3. doi: 10.7164/antibiotics.32.91. [PubMed:104950 ]